Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_CAM_opt_chloroform.com Output=isavuconazole_2113413_CAM_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-78296.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= 78298. 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=chloroform) ---------------------------------------------------------------------- 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=7,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11482617 A.U. after 15 cycles NFock= 15 Conv=0.88D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00134 -24.79954 -24.78820 -19.25114 -14.51517 Alpha occ. eigenvalues -- -14.45402 -14.42094 -14.41387 -14.41221 -10.37179 Alpha occ. eigenvalues -- -10.36931 -10.35894 -10.34926 -10.34353 -10.33279 Alpha occ. eigenvalues -- -10.32509 -10.32240 -10.31684 -10.31213 -10.31085 Alpha occ. eigenvalues -- -10.31042 -10.30221 -10.30154 -10.29633 -10.28964 Alpha occ. eigenvalues -- -10.28851 -10.28719 -10.28209 -10.27716 -10.25571 Alpha occ. eigenvalues -- -8.06284 -6.02783 -6.02381 -6.02090 -1.31478 Alpha occ. eigenvalues -- -1.30874 -1.18723 -1.14926 -1.06852 -1.00685 Alpha occ. eigenvalues -- -0.99867 -0.99236 -0.96520 -0.94526 -0.93284 Alpha occ. eigenvalues -- -0.89539 -0.88965 -0.84878 -0.84576 -0.83913 Alpha occ. eigenvalues -- -0.83209 -0.80097 -0.74124 -0.72652 -0.72049 Alpha occ. eigenvalues -- -0.70373 -0.70064 -0.69563 -0.68638 -0.65731 Alpha occ. eigenvalues -- -0.64314 -0.63569 -0.63310 -0.62411 -0.61146 Alpha occ. eigenvalues -- -0.60790 -0.59180 -0.58412 -0.56737 -0.56315 Alpha occ. eigenvalues -- -0.55633 -0.54619 -0.54108 -0.53730 -0.53303 Alpha occ. eigenvalues -- -0.52362 -0.51729 -0.51122 -0.50765 -0.50638 Alpha occ. eigenvalues -- -0.50381 -0.49245 -0.48508 -0.47748 -0.47460 Alpha occ. eigenvalues -- -0.47018 -0.45649 -0.44807 -0.44539 -0.44058 Alpha occ. eigenvalues -- -0.43690 -0.43242 -0.42425 -0.42033 -0.40190 Alpha occ. eigenvalues -- -0.39688 -0.38945 -0.36741 -0.36206 -0.35811 Alpha occ. eigenvalues -- -0.35377 -0.34587 -0.34218 -0.33449 -0.32719 Alpha occ. eigenvalues -- -0.30883 -0.28782 -0.27253 Alpha virt. eigenvalues -- -0.05402 -0.02070 0.01391 0.03331 0.04236 Alpha virt. eigenvalues -- 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2.53761 Alpha virt. eigenvalues -- 2.54021 2.55257 2.56002 2.56295 2.56657 Alpha virt. eigenvalues -- 2.57259 2.59809 2.60418 2.60881 2.63290 Alpha virt. eigenvalues -- 2.64136 2.64630 2.65879 2.66443 2.66652 Alpha virt. eigenvalues -- 2.66746 2.67828 2.69029 2.69101 2.69993 Alpha virt. eigenvalues -- 2.70641 2.71194 2.72722 2.73699 2.74151 Alpha virt. eigenvalues -- 2.74745 2.75488 2.76551 2.76909 2.80467 Alpha virt. eigenvalues -- 2.81147 2.83440 2.84414 2.84809 2.86264 Alpha virt. eigenvalues -- 2.87612 2.90223 2.90787 2.91696 2.92487 Alpha virt. eigenvalues -- 2.93331 2.94222 2.96275 2.97517 2.99640 Alpha virt. eigenvalues -- 3.01939 3.03253 3.04408 3.08957 3.10386 Alpha virt. eigenvalues -- 3.12035 3.12310 3.13387 3.15480 3.15973 Alpha virt. eigenvalues -- 3.19236 3.22795 3.25676 3.26289 3.27095 Alpha virt. eigenvalues -- 3.32319 3.33672 3.34266 3.37200 3.43591 Alpha virt. eigenvalues -- 3.47425 3.47819 3.49615 3.52044 3.54349 Alpha virt. eigenvalues -- 3.56315 3.59131 3.59341 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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 -0.000284 0.000002 -0.000000 0.000000 -0.000000 -0.000015 22 C 0.011075 -0.000068 0.000002 0.000000 -0.000019 -0.000078 23 C -0.070305 -0.022652 0.000081 0.000005 -0.000257 0.013151 24 C 0.324286 -0.047310 0.006499 0.000673 0.006593 -0.037764 25 C 4.813817 0.541739 -0.021814 -0.023963 -0.025277 0.486853 26 C 0.541739 4.953963 0.507298 -0.036228 -0.049763 -0.070398 27 C -0.021814 0.507298 4.833389 0.540232 -0.027713 -0.049148 28 C -0.023963 -0.036228 0.540232 4.891599 0.537064 -0.033242 29 C -0.025277 -0.049763 -0.027713 0.537064 4.861709 0.481514 30 C 0.486853 -0.070398 -0.049148 -0.033242 0.481514 4.992335 31 C 0.001111 0.005099 -0.040645 0.217302 -0.040768 0.004671 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 -0.006853 0.002688 0.000117 -0.000000 0.000003 -0.000260 38 H -0.034448 0.370336 -0.034206 0.003529 0.000562 0.005107 39 H 0.002736 -0.029034 0.376883 -0.040489 0.004211 0.000630 40 H 0.003002 0.000590 0.004277 -0.041598 0.377617 -0.029185 41 H -0.040251 0.004977 0.000488 0.003694 -0.036353 0.374304 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 0.001970 -0.000001 0.004013 2 F -0.000000 -0.000000 -0.000000 -0.001216 0.000363 0.000000 3 F 0.000000 0.000000 0.002389 -0.000010 -0.000009 0.000630 4 O 0.000000 0.000006 0.000001 0.006815 0.000000 0.001506 5 H -0.000000 -0.000046 -0.000018 0.000392 -0.000000 -0.000117 6 N 0.000000 -0.040218 -0.029587 0.000000 0.000000 0.000000 7 N 0.000000 -0.047657 0.003141 -0.000021 -0.000000 0.000006 8 N 0.000000 0.004976 -0.042451 0.000010 0.000000 0.000117 9 N -0.000000 -0.000000 -0.000000 0.000071 -0.000001 -0.000535 10 N 0.944176 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.403064 0.005010 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005602 0.392699 -0.000000 -0.000000 -0.000002 13 C 0.000000 -0.000125 0.000803 0.000212 0.000000 -0.004578 14 C -0.000000 0.000001 -0.000008 -0.003502 -0.000007 -0.027414 15 C 0.000000 0.000000 0.000084 -0.038449 0.000153 -0.021156 16 C 0.000000 0.000000 -0.000001 0.368871 0.003263 0.002410 17 C 0.000000 -0.000000 -0.000000 -0.026191 -0.044149 0.000108 18 C -0.000000 -0.000000 0.000000 0.005223 0.363880 0.000043 19 C -0.000000 0.000000 -0.000001 0.000624 -0.025403 0.000042 20 C 0.000000 0.000000 -0.000021 0.003654 0.003427 -0.008285 21 C -0.000000 0.000000 0.000004 -0.001256 0.000109 0.383277 22 C 0.000000 0.000000 0.000000 0.001303 -0.000006 -0.019264 23 C -0.000000 -0.000000 -0.000000 -0.000081 0.000000 0.000006 24 C -0.000003 0.000000 0.000000 -0.000005 0.000000 0.000465 25 C 0.001111 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.005099 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.040645 0.000000 0.000000 0.000000 0.000000 -0.000000 28 C 0.217302 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040768 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004671 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C 4.694470 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.528800 -0.000118 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000118 0.499021 0.000000 -0.000000 -0.000001 34 H 0.000000 -0.000000 0.000000 0.534441 -0.000098 -0.000131 35 H -0.000000 -0.000000 -0.000000 -0.000098 0.555366 -0.000002 36 H 0.000000 0.000000 -0.000001 -0.000131 -0.000002 0.511941 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000224 -0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.006058 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006250 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 0.001558 -0.000013 0.000000 0.001728 43 H -0.000000 -0.000001 -0.000021 -0.000009 -0.000000 0.000681 37 38 39 40 41 42 1 S -0.028295 0.000008 -0.000000 -0.000000 0.000135 -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 0.010450 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002898 5 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000066 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 0.003671 8 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.033343 9 N 0.004675 0.000005 0.000001 -0.000004 0.018938 -0.000003 10 N 0.000000 -0.000001 0.000548 0.000526 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000234 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002718 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.375737 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.024370 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001846 16 C -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000209 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 0.000127 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000390 21 C -0.000071 0.000000 0.000000 -0.000000 -0.000048 0.000324 22 C 0.001865 -0.000002 -0.000000 0.000000 -0.000343 0.000228 23 C 0.357275 0.004797 0.000005 0.000001 0.000651 -0.000000 24 C -0.003295 -0.012131 -0.000179 -0.000179 -0.012453 0.000000 25 C -0.006853 -0.034448 0.002736 0.003002 -0.040251 0.000000 26 C 0.002688 0.370336 -0.029034 0.000590 0.004977 -0.000000 27 C 0.000117 -0.034206 0.376883 0.004277 0.000488 -0.000000 28 C -0.000000 0.003529 -0.040489 -0.041598 0.003694 0.000000 29 C 0.000003 0.000562 0.004211 0.377617 -0.036353 -0.000000 30 C -0.000260 0.005107 0.000630 -0.029185 0.374304 -0.000000 31 C 0.000000 -0.000224 -0.006058 -0.006250 -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 0.001558 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000013 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 0.001728 37 H 0.504705 0.001914 -0.000001 0.000000 -0.000011 0.000000 38 H 0.001914 0.581744 -0.004837 0.000015 -0.000141 0.000000 39 H -0.000001 -0.004837 0.561185 -0.000143 0.000014 0.000000 40 H 0.000000 0.000015 -0.000143 0.562438 -0.004751 -0.000000 41 H -0.000011 -0.000141 0.000014 -0.004751 0.560498 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.525847 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.021206 43 1 S 0.000073 2 F -0.000000 3 F 0.000327 4 O -0.000020 5 H 0.000208 6 N -0.000164 7 N -0.000091 8 N -0.041508 9 N -0.000004 10 N 0.000000 11 C 0.000167 12 C 0.001455 13 C 0.379897 14 C -0.039918 15 C 0.005579 16 C -0.000082 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000101 21 C -0.004134 22 C -0.000044 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 -0.000021 34 H -0.000009 35 H -0.000000 36 H 0.000681 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.021206 43 H 0.545903 Mulliken charges: 1 1 S 0.296348 2 F -0.288441 3 F -0.283385 4 O -0.567641 5 H 0.351229 6 N -0.483402 7 N -0.324433 8 N -0.247663 9 N -0.485521 10 N -0.484931 11 C 0.226169 12 C 0.283997 13 C -0.072941 14 C 0.312476 15 C -0.102449 16 C -0.122237 17 C 0.318788 18 C -0.139597 19 C -0.129713 20 C 0.321816 21 C -0.146858 22 C 0.111395 23 C -0.351544 24 C 0.259821 25 C 0.092496 26 C -0.136738 27 C -0.095676 28 C 0.082632 29 C -0.089974 30 C -0.126426 31 C 0.227318 32 H 0.145711 33 H 0.167518 34 H 0.147399 35 H 0.143115 36 H 0.174445 37 H 0.165545 38 H 0.117970 39 H 0.134528 40 H 0.133646 41 H 0.130752 42 H 0.161648 43 H 0.172808 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.296348 2 F -0.288441 3 F -0.283385 4 O -0.216412 6 N -0.483402 7 N -0.324433 8 N -0.247663 9 N -0.485521 10 N -0.484931 11 C 0.371880 12 C 0.451514 13 C 0.261515 14 C 0.312476 15 C -0.102449 16 C 0.025162 17 C 0.318788 18 C 0.003517 19 C -0.129713 20 C 0.321816 21 C 0.027587 22 C 0.111395 23 C -0.185999 24 C 0.259821 25 C 0.092496 26 C -0.018768 27 C 0.038852 28 C 0.082632 29 C 0.043672 30 C 0.004326 31 C 0.227318 Electronic spatial extent (au): = 100029.5450 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0575 Y= -4.2864 Z= -2.9993 Tot= 6.0595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -158.4355 YY= -237.6444 ZZ= -296.4121 XY= 25.3475 XZ= 30.3523 YZ= -68.1973 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 72.3952 YY= -6.8137 ZZ= -65.5814 XY= 25.3475 XZ= 30.3523 YZ= -68.1973 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -967.5286 YYY= -4696.1087 ZZZ= -6263.4940 XYY= -156.8110 XXY= -1177.1092 XXZ= -1075.7666 XZZ= -137.1924 YZZ= -2913.2300 YYZ= -2061.1272 XYZ= 289.8337 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7608.9304 YYYY= -70138.5235 ZZZZ= -116459.2032 XXXY= -6860.9382 XXXZ= -3903.2708 YYYX= -6316.1816 YYYZ= -36957.3539 ZZZX= -2403.5889 ZZZY= -57947.8755 XXYY= -10461.1704 XXZZ= -12098.4686 YYZZ= -38736.3801 XXYZ= -8090.4278 YYXZ= 1015.1869 ZZXY= -189.2178 N-N= 2.857399455979D+03 E-N=-9.820808788163D+03 KE= 1.741404460999D+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 -0.000344174 0.000743607 0.000975756 2 9 -0.001817051 -0.000757153 -0.000613604 3 9 -0.001645044 0.000434802 0.000546704 4 8 0.000059492 -0.000440963 -0.002936042 5 1 -0.000806923 0.000814961 0.002435106 6 7 -0.000287578 -0.000616060 -0.001269344 7 7 0.000659120 0.000959212 -0.000788870 8 7 -0.000037508 0.000405886 -0.002117046 9 7 0.000032819 0.000897583 0.000079689 10 7 -0.003537500 0.005589149 0.013064972 11 6 -0.001200836 -0.002889533 -0.000975690 12 6 0.000182077 0.001867063 0.004214069 13 6 0.000821700 0.000941226 0.001129233 14 6 0.001530035 -0.000995672 0.001029533 15 6 -0.001308910 0.000687026 -0.001145932 16 6 0.000451765 0.000275435 0.000199323 17 6 0.002116416 0.001424622 0.000880274 18 6 -0.001618569 -0.001767232 0.000688882 19 6 0.000713010 0.003311833 -0.000513651 20 6 0.001446162 -0.003142392 -0.000207526 21 6 0.001075279 0.000093217 -0.000028334 22 6 0.000432053 0.000074150 -0.001588474 23 6 -0.000557836 -0.000773084 0.000865328 24 6 -0.000114542 -0.000793956 -0.000339749 25 6 -0.000072202 0.000118675 0.000163395 26 6 -0.000404163 -0.001191516 0.000074182 27 6 -0.000582300 -0.000661936 0.000855487 28 6 0.000268073 -0.000404830 -0.000981601 29 6 0.000386173 0.001563367 0.000352681 30 6 0.000066973 0.000327988 0.000028109 31 6 0.003652027 -0.005673040 -0.013424294 32 1 -0.000048478 -0.000065839 0.000188701 33 1 0.000223102 -0.000399392 0.000335858 34 1 0.000139112 0.000100205 0.000113310 35 1 0.000061816 -0.000012448 -0.000522758 36 1 0.000076060 -0.000431416 -0.000445584 37 1 0.000198421 0.000030185 -0.000300351 38 1 0.000020765 0.000505197 0.000317252 39 1 0.000155096 -0.000159374 -0.000511095 40 1 0.000104755 -0.000231637 -0.000405863 41 1 -0.000144672 0.000186347 0.000565269 42 1 0.000065008 -0.000644592 0.000187528 43 1 -0.000409022 0.000700326 -0.000174832 ------------------------------------------------------------------- Cartesian Forces: Max 0.013424294 RMS 0.002106157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014644038 RMS 0.001121964 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=-4.78870757D-04 EMin= 5.47411969D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01389034 RMS(Int)= 0.00007386 Iteration 2 RMS(Cart)= 0.00011414 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29660 -0.00001 0.00000 -0.00009 -0.00009 3.29651 R2 3.24376 -0.00051 0.00000 -0.00169 -0.00169 3.24206 R3 2.53348 0.00206 0.00000 0.00361 0.00361 2.53709 R4 2.56236 -0.00159 0.00000 -0.00296 -0.00296 2.55940 R5 1.85964 -0.00269 0.00000 -0.00531 -0.00531 1.85433 R6 2.61040 -0.00009 0.00000 -0.00019 -0.00019 2.61021 R7 2.55500 0.00134 0.00000 0.00279 0.00279 2.55779 R8 2.48956 0.00309 0.00000 0.00514 0.00514 2.49470 R9 2.56177 0.00064 0.00000 0.00080 0.00080 2.56257 R10 2.49362 -0.00062 0.00000 -0.00102 -0.00101 2.49261 R11 2.53736 -0.00213 0.00000 -0.00394 -0.00394 2.53342 R12 2.74467 0.00046 0.00000 0.00122 0.00122 2.74589 R13 2.45291 0.00084 0.00000 0.00132 0.00132 2.45423 R14 2.60134 0.00134 0.00000 0.00280 0.00280 2.60414 R15 2.17597 0.01464 0.00000 0.01096 0.01096 2.18693 R16 2.04236 -0.00007 0.00000 -0.00021 -0.00021 2.04215 R17 2.04124 -0.00022 0.00000 -0.00060 -0.00060 2.04064 R18 2.86581 -0.00021 0.00000 -0.00070 -0.00070 2.86511 R19 2.05271 -0.00054 0.00000 -0.00152 -0.00152 2.05119 R20 2.06736 -0.00079 0.00000 -0.00229 -0.00229 2.06507 R21 2.93791 0.00117 0.00000 0.00448 0.00447 2.94238 R22 2.78352 -0.00066 0.00000 -0.00273 -0.00274 2.78078 R23 2.80795 -0.00082 0.00000 -0.00275 -0.00275 2.80520 R24 2.78903 -0.00055 0.00000 -0.00162 -0.00161 2.78742 R25 2.97505 0.00010 0.00000 0.00132 0.00133 2.97638 R26 2.53900 -0.00014 0.00000 -0.00041 -0.00041 2.53859 R27 2.04403 -0.00011 0.00000 -0.00032 -0.00032 2.04371 R28 2.74634 -0.00074 0.00000 -0.00194 -0.00194 2.74440 R29 2.53312 0.00157 0.00000 0.00295 0.00296 2.53607 R30 2.05682 -0.00020 0.00000 -0.00058 -0.00058 2.05625 R31 2.50450 0.00187 0.00000 0.00324 0.00325 2.50775 R32 2.79162 -0.00000 0.00000 -0.00000 -0.00000 2.79162 R33 2.05114 -0.00045 0.00000 -0.00127 -0.00127 2.04987 R34 2.57961 -0.00019 0.00000 -0.00038 -0.00038 2.57923 R35 2.04084 -0.00025 0.00000 -0.00071 -0.00071 2.04013 R36 2.78597 0.00010 0.00000 0.00028 0.00028 2.78625 R37 2.64283 0.00059 0.00000 0.00129 0.00129 2.64412 R38 2.64176 0.00075 0.00000 0.00163 0.00163 2.64339 R39 2.61467 -0.00049 0.00000 -0.00100 -0.00100 2.61366 R40 2.04975 -0.00055 0.00000 -0.00155 -0.00155 2.04820 R41 2.64148 0.00055 0.00000 0.00119 0.00119 2.64267 R42 2.04907 -0.00033 0.00000 -0.00093 -0.00093 2.04814 R43 2.63994 0.00032 0.00000 0.00069 0.00069 2.64063 R44 2.71081 -0.00038 0.00000 -0.00094 -0.00094 2.70987 R45 2.61644 -0.00054 0.00000 -0.00113 -0.00113 2.61531 R46 2.04927 -0.00028 0.00000 -0.00080 -0.00080 2.04847 R47 2.04662 -0.00035 0.00000 -0.00098 -0.00098 2.04564 A1 1.55008 0.00117 0.00000 0.00416 0.00415 1.55423 A2 1.87201 -0.00012 0.00000 -0.00074 -0.00074 1.87126 A3 1.79485 0.00077 0.00000 0.00515 0.00515 1.79999 A4 1.79321 0.00135 0.00000 0.00447 0.00447 1.79768 A5 1.90474 0.00065 0.00000 0.00172 0.00172 1.90646 A6 2.09243 0.00000 0.00000 0.00045 0.00045 2.09288 A7 2.28587 -0.00065 0.00000 -0.00215 -0.00215 2.28372 A8 1.95623 -0.00023 0.00000 -0.00020 -0.00021 1.95602 A9 2.00251 -0.00173 0.00000 -0.00699 -0.00699 1.99551 A10 2.15567 0.00106 0.00000 0.00471 0.00471 2.16038 A11 2.12501 0.00067 0.00000 0.00228 0.00228 2.12729 A12 1.92942 -0.00103 0.00000 -0.00431 -0.00432 1.92510 A13 2.20869 0.00087 0.00000 0.00436 0.00436 2.21305 A14 2.14501 0.00017 0.00000 0.00000 0.00000 2.14501 A15 1.93584 -0.00123 0.00000 -0.00530 -0.00530 1.93054 A16 1.88597 0.00054 0.00000 0.00474 0.00474 1.89071 A17 1.89857 0.00039 0.00000 0.00048 0.00047 1.89904 A18 1.95796 0.00051 0.00000 0.00402 0.00402 1.96199 A19 1.87596 0.00012 0.00000 -0.00182 -0.00183 1.87413 A20 1.90879 -0.00034 0.00000 -0.00226 -0.00226 1.90653 A21 1.96701 0.00021 0.00000 0.00104 0.00102 1.96803 A22 2.01592 -0.00107 0.00000 -0.00883 -0.00882 2.00709 A23 1.99970 -0.00008 0.00000 0.00404 0.00404 2.00374 A24 2.13084 0.00086 0.00000 0.00450 0.00450 2.13534 A25 2.10702 -0.00001 0.00000 -0.00120 -0.00121 2.10580 A26 2.04038 -0.00016 0.00000 -0.00170 -0.00171 2.03867 A27 2.14737 0.00061 0.00000 0.00653 0.00652 2.15389 A28 1.93885 -0.00028 0.00000 -0.00119 -0.00119 1.93766 A29 2.08548 -0.00001 0.00000 -0.00290 -0.00291 2.08257 A30 2.10068 0.00032 0.00000 0.00129 0.00129 2.10198 A31 2.10407 0.00048 0.00000 0.00085 0.00086 2.10492 A32 2.08038 -0.00040 0.00000 -0.00139 -0.00139 2.07898 A33 2.09866 -0.00009 0.00000 0.00055 0.00054 2.09921 A34 2.11241 -0.00024 0.00000 -0.00045 -0.00045 2.11196 A35 2.07412 -0.00014 0.00000 -0.00004 -0.00005 2.07408 A36 2.08031 0.00039 0.00000 0.00103 0.00103 2.08134 A37 2.01144 0.00007 0.00000 0.00100 0.00098 2.01243 A38 2.06945 -0.00001 0.00000 0.00071 0.00068 2.07013 A39 2.18061 0.00000 0.00000 0.00098 0.00095 2.18156 A40 2.16712 -0.00140 0.00000 -0.00496 -0.00494 2.16218 A41 2.05992 0.00064 0.00000 0.00313 0.00311 2.06302 A42 2.13004 -0.00137 0.00000 -0.00485 -0.00489 2.12515 A43 2.08042 0.00078 0.00000 0.00359 0.00358 2.08399 A44 2.18773 -0.00060 0.00000 -0.00017 -0.00016 2.18757 A45 2.03218 0.00014 0.00000 -0.00330 -0.00330 2.02888 A46 2.15947 -0.00119 0.00000 -0.00509 -0.00509 2.15438 A47 1.93429 0.00057 0.00000 0.00257 0.00258 1.93687 A48 1.93249 0.00045 0.00000 0.00296 0.00296 1.93545 A49 1.99077 -0.00082 0.00000 -0.00302 -0.00303 1.98774 A50 2.19675 -0.00001 0.00000 -0.00013 -0.00013 2.19662 A51 2.09545 0.00083 0.00000 0.00321 0.00321 2.09866 A52 1.93653 -0.00068 0.00000 -0.00332 -0.00332 1.93321 A53 2.10270 0.00008 0.00000 0.00006 0.00006 2.10276 A54 2.24394 0.00060 0.00000 0.00327 0.00327 2.24721 A55 1.99105 0.00056 0.00000 0.00250 0.00249 1.99354 A56 2.07586 0.00039 0.00000 0.00144 0.00144 2.07730 A57 2.21627 -0.00095 0.00000 -0.00393 -0.00393 2.21235 A58 2.12376 -0.00077 0.00000 -0.00313 -0.00313 2.12063 A59 2.08711 0.00034 0.00000 0.00129 0.00129 2.08840 A60 2.07232 0.00043 0.00000 0.00184 0.00183 2.07415 A61 2.11004 -0.00030 0.00000 -0.00118 -0.00118 2.10886 A62 2.09871 0.00039 0.00000 0.00208 0.00208 2.10079 A63 2.07444 -0.00009 0.00000 -0.00090 -0.00090 2.07353 A64 2.09282 -0.00046 0.00000 -0.00195 -0.00195 2.09087 A65 2.10135 -0.00023 0.00000 -0.00189 -0.00189 2.09946 A66 2.08901 0.00069 0.00000 0.00384 0.00384 2.09285 A67 2.08855 0.00105 0.00000 0.00432 0.00432 2.09287 A68 2.09586 -0.00042 0.00000 -0.00174 -0.00174 2.09412 A69 2.09878 -0.00063 0.00000 -0.00258 -0.00258 2.09620 A70 2.09457 -0.00075 0.00000 -0.00329 -0.00329 2.09128 A71 2.08818 0.00077 0.00000 0.00410 0.00410 2.09229 A72 2.10043 -0.00002 0.00000 -0.00082 -0.00082 2.09962 A73 2.10808 0.00003 0.00000 0.00026 0.00026 2.10834 A74 2.07216 0.00050 0.00000 0.00307 0.00307 2.07523 A75 2.10294 -0.00053 0.00000 -0.00333 -0.00333 2.09962 A76 3.14071 0.00003 0.00000 0.00152 0.00152 3.14223 A77 3.14207 -0.00001 0.00000 -0.00055 -0.00055 3.14152 D1 0.01317 -0.00012 0.00000 -0.00625 -0.00626 0.00691 D2 3.13232 -0.00007 0.00000 -0.00373 -0.00374 3.12858 D3 -0.01219 0.00010 0.00000 0.00530 0.00530 -0.00688 D4 3.13437 0.00005 0.00000 0.00306 0.00307 3.13744 D5 -0.79884 -0.00011 0.00000 -0.00035 -0.00035 -0.79919 D6 1.76476 0.00021 0.00000 -0.00362 -0.00359 1.76117 D7 2.98584 -0.00027 0.00000 -0.00494 -0.00496 2.98087 D8 -0.00885 0.00001 0.00000 -0.00011 -0.00010 -0.00895 D9 3.13327 0.00004 0.00000 0.00175 0.00175 3.13501 D10 0.00998 -0.00008 0.00000 -0.00314 -0.00314 0.00684 D11 -3.11978 -0.00019 0.00000 -0.00750 -0.00752 -3.12730 D12 0.00248 -0.00011 0.00000 -0.00495 -0.00497 -0.00249 D13 3.12806 -0.00009 0.00000 -0.00400 -0.00402 3.12405 D14 0.00405 0.00006 0.00000 0.00316 0.00315 0.00720 D15 -3.13805 0.00004 0.00000 0.00134 0.00134 -3.13671 D16 -0.00826 0.00013 0.00000 0.00534 0.00533 -0.00293 D17 3.12201 0.00025 0.00000 0.00955 0.00954 3.13155 D18 -3.13148 0.00010 0.00000 0.00421 0.00420 -3.12727 D19 -0.00120 0.00022 0.00000 0.00842 0.00841 0.00721 D20 -0.90290 0.00031 0.00000 0.01596 0.01596 -0.88694 D21 -3.05575 0.00009 0.00000 0.01116 0.01116 -3.04459 D22 1.15683 -0.00003 0.00000 0.01092 0.01092 1.16774 D23 2.21866 0.00034 0.00000 0.01720 0.01720 2.23586 D24 0.06581 0.00012 0.00000 0.01240 0.01240 0.07821 D25 -2.00479 0.00000 0.00000 0.01216 0.01216 -1.99264 D26 -0.01030 0.00011 0.00000 0.00540 0.00539 -0.00491 D27 -3.13088 0.00008 0.00000 0.00308 0.00307 -3.12781 D28 0.00055 -0.00003 0.00000 -0.00115 -0.00115 -0.00060 D29 -3.13920 -0.00003 0.00000 -0.00193 -0.00193 -3.14114 D30 1.14356 -0.00031 0.00000 -0.01076 -0.01075 1.13281 D31 -1.37682 0.00009 0.00000 -0.00213 -0.00213 -1.37895 D32 -2.68525 -0.00016 0.00000 -0.00363 -0.00362 -2.68887 D33 -3.02876 -0.00013 0.00000 -0.00564 -0.00564 -3.03440 D34 0.73405 0.00027 0.00000 0.00298 0.00298 0.73703 D35 -0.57438 0.00002 0.00000 0.00149 0.00150 -0.57289 D36 -0.92986 -0.00016 0.00000 -0.00721 -0.00722 -0.93708 D37 2.83294 0.00024 0.00000 0.00141 0.00140 2.83435 D38 1.52451 -0.00001 0.00000 -0.00008 -0.00008 1.52443 D39 -0.05522 0.00037 0.00000 0.01168 0.01168 -0.04354 D40 -2.57233 0.00018 0.00000 0.00575 0.00574 -2.56660 D41 2.44923 0.00040 0.00000 0.00620 0.00621 2.45544 D42 -0.06788 0.00021 0.00000 0.00027 0.00026 -0.06762 D43 0.09698 0.00024 0.00000 0.00666 0.00667 0.10365 D44 2.65980 0.00039 0.00000 0.00647 0.00648 2.66628 D45 -2.34551 -0.00002 0.00000 0.00055 0.00054 -2.34496 D46 0.21731 0.00013 0.00000 0.00036 0.00036 0.21767 D47 -2.88317 -0.00041 0.00000 -0.00534 -0.00533 -2.88851 D48 0.27179 -0.00042 0.00000 -0.00598 -0.00598 0.26582 D49 -0.29469 0.00006 0.00000 0.00264 0.00264 -0.29205 D50 2.86028 0.00005 0.00000 0.00200 0.00199 2.86227 D51 2.27417 0.00022 0.00000 -0.00137 -0.00137 2.27280 D52 -0.85405 0.00021 0.00000 -0.00202 -0.00201 -0.85607 D53 0.09797 0.00003 0.00000 -0.00590 -0.00591 0.09207 D54 3.07180 0.00019 0.00000 0.00572 0.00574 3.07754 D55 -2.45067 -0.00016 0.00000 -0.01118 -0.01119 -2.46186 D56 0.52316 -0.00000 0.00000 0.00045 0.00045 0.52361 D57 1.26934 -0.00019 0.00000 -0.00554 -0.00556 1.26379 D58 -2.04002 -0.00003 0.00000 0.00608 0.00609 -2.03393 D59 -0.19198 -0.00028 0.00000 -0.00368 -0.00367 -0.19565 D60 -2.55111 -0.00038 0.00000 -0.00599 -0.00599 -2.55710 D61 2.32350 -0.00032 0.00000 -0.00906 -0.00906 2.31444 D62 -0.03563 -0.00042 0.00000 -0.01137 -0.01137 -0.04700 D63 3.13934 -0.00019 0.00000 -0.00559 -0.00559 3.13375 D64 -0.19774 -0.00013 0.00000 -0.00243 -0.00243 -0.20016 D65 -0.01577 -0.00018 0.00000 -0.00495 -0.00495 -0.02072 D66 2.93034 -0.00012 0.00000 -0.00179 -0.00179 2.92855 D67 -2.82721 0.00007 0.00000 0.00311 0.00311 -2.82409 D68 0.52547 -0.00020 0.00000 -0.00991 -0.00991 0.51556 D69 0.50555 0.00002 0.00000 0.00007 0.00007 0.50563 D70 -2.42496 -0.00025 0.00000 -0.01295 -0.01296 -2.43791 D71 -0.28080 0.00012 0.00000 0.00296 0.00295 -0.27785 D72 2.63440 0.00041 0.00000 0.01689 0.01688 2.65129 D73 2.72176 0.00027 0.00000 0.00978 0.00975 2.73150 D74 -0.24506 -0.00011 0.00000 -0.00318 -0.00316 -0.24822 D75 -0.13723 0.00011 0.00000 0.00037 0.00037 -0.13685 D76 2.98069 0.00014 0.00000 0.00296 0.00296 2.98365 D77 1.19572 -0.00011 0.00000 0.00008 0.00008 1.19580 D78 -1.96954 -0.00008 0.00000 0.00267 0.00267 -1.96688 D79 -2.72765 0.00003 0.00000 0.00225 0.00225 -2.72540 D80 0.39027 0.00006 0.00000 0.00483 0.00483 0.39511 D81 0.00939 -0.00006 0.00000 -0.00360 -0.00359 0.00580 D82 -3.13421 -0.00006 0.00000 -0.00273 -0.00273 -3.13694 D83 -3.13768 -0.00002 0.00000 -0.00114 -0.00114 -3.13881 D84 0.00190 -0.00001 0.00000 -0.00027 -0.00027 0.00163 D85 -3.09607 -0.00002 0.00000 -0.00161 -0.00161 -3.09768 D86 0.04569 -0.00002 0.00000 -0.00169 -0.00169 0.04400 D87 0.04762 -0.00003 0.00000 -0.00251 -0.00251 0.04511 D88 -3.09380 -0.00003 0.00000 -0.00260 -0.00259 -3.09639 D89 -3.13964 0.00001 0.00000 0.00033 0.00033 -3.13931 D90 0.00532 -0.00001 0.00000 -0.00026 -0.00026 0.00506 D91 0.00178 0.00001 0.00000 0.00041 0.00041 0.00220 D92 -3.13644 -0.00000 0.00000 -0.00018 -0.00018 -3.13662 D93 3.14007 0.00000 0.00000 0.00004 0.00004 3.14011 D94 -0.00081 -0.00001 0.00000 -0.00060 -0.00060 -0.00142 D95 -0.00136 -0.00000 0.00000 -0.00004 -0.00004 -0.00140 D96 3.14094 -0.00001 0.00000 -0.00068 -0.00068 3.14026 D97 -0.00109 -0.00001 0.00000 -0.00036 -0.00036 -0.00145 D98 -3.14108 -0.00001 0.00000 -0.00039 -0.00039 -3.14146 D99 3.13719 0.00001 0.00000 0.00022 0.00022 3.13741 D100 -0.00280 0.00000 0.00000 0.00020 0.00020 -0.00261 D101 -0.00006 -0.00000 0.00000 -0.00006 -0.00006 -0.00012 D102 -3.14062 -0.00000 0.00000 -0.00010 -0.00010 -3.14071 D103 3.13994 -0.00000 0.00000 -0.00004 -0.00004 3.13990 D104 -0.00062 -0.00000 0.00000 -0.00008 -0.00008 -0.00069 D105 0.00048 0.00001 0.00000 0.00043 0.00043 0.00090 D106 3.14145 0.00001 0.00000 0.00041 0.00041 -3.14133 D107 3.14103 0.00001 0.00000 0.00046 0.00046 3.14150 D108 -0.00118 0.00001 0.00000 0.00044 0.00044 -0.00074 D109 0.00025 -0.00001 0.00000 -0.00038 -0.00038 -0.00013 D110 3.14112 0.00001 0.00000 0.00028 0.00028 3.14139 D111 -3.14072 -0.00001 0.00000 -0.00036 -0.00036 -3.14108 D112 0.00015 0.00001 0.00000 0.00030 0.00030 0.00045 Item Value Threshold Converged? Maximum Force 0.014644 0.000002 NO RMS Force 0.001122 0.000001 NO Maximum Displacement 0.083393 0.000006 NO RMS Displacement 0.013894 0.000004 NO Predicted change in Energy=-2.405602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.652649 5.316908 7.275236 2 9 0 -1.144502 7.902998 3.744986 3 9 0 3.799497 9.734148 3.872120 4 8 0 3.129028 5.699754 4.870197 5 1 0 3.397978 5.438991 3.963246 6 7 0 5.379694 7.335342 0.990928 7 7 0 4.557904 5.959114 2.563782 8 7 0 5.023428 7.098862 3.132243 9 7 0 1.997836 7.560554 8.463328 10 7 0 -0.377979 9.333059 15.474102 11 6 0 4.789358 6.152051 1.279628 12 6 0 5.506147 7.904324 2.175425 13 6 0 4.925654 7.283765 4.570175 14 6 0 3.512110 7.014871 5.047988 15 6 0 2.368050 8.059897 4.894935 16 6 0 1.029069 7.537200 4.524114 17 6 0 0.066467 8.368117 4.090990 18 6 0 0.254545 9.802105 4.222928 19 6 0 1.529870 10.218712 4.190790 20 6 0 2.574475 9.416877 4.354813 21 6 0 3.002413 7.645782 6.275810 22 6 0 2.249889 6.954534 7.342664 23 6 0 1.027893 5.509713 8.861389 24 6 0 1.303952 6.757021 9.341897 25 6 0 0.936516 7.294186 10.664907 26 6 0 0.278044 6.507398 11.616306 27 6 0 -0.062501 7.026430 12.852256 28 6 0 0.254683 8.353163 13.160178 29 6 0 0.913848 9.148481 12.219124 30 6 0 1.249222 8.619497 10.985005 31 6 0 -0.095559 8.895065 14.440817 32 1 0 4.525019 5.414924 0.534915 33 1 0 5.924884 8.877565 2.384129 34 1 0 0.833134 6.477789 4.618284 35 1 0 -0.594344 10.413604 4.522027 36 1 0 3.601627 8.452017 6.685199 37 1 0 0.500951 4.700714 9.344472 38 1 0 0.027983 5.476018 11.396125 39 1 0 -0.572364 6.409102 13.582756 40 1 0 1.159669 10.176757 12.458473 41 1 0 1.759763 9.228732 10.250156 42 1 0 5.258935 8.288898 4.808534 43 1 0 5.580066 6.560960 5.063622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.193706 0.000000 3 F 5.975130 5.273747 0.000000 4 O 2.847891 4.937959 4.209753 0.000000 5 H 3.745712 5.172339 4.314846 0.981270 0.000000 6 N 7.580070 7.104379 4.068484 4.773821 4.044504 7 N 5.572319 6.139329 4.066671 2.725528 1.890623 8 N 5.630444 6.250236 2.998359 2.926898 2.467351 9 N 2.562161 5.679288 5.389776 4.201519 5.168381 10 N 9.352771 11.840810 12.337673 11.744906 12.724835 11 C 6.817898 6.659918 4.531254 3.981639 3.105832 12 C 6.895814 6.833349 3.023191 4.215758 3.703855 13 C 4.679578 6.157206 2.785658 2.413912 2.470900 14 C 3.361743 4.916362 2.976529 1.381266 1.916530 15 C 3.701570 3.699328 2.428644 2.479913 2.966132 16 C 3.589878 2.337790 3.595407 2.811726 3.213842 17 C 4.686713 1.342572 3.981139 4.136013 4.437912 18 C 5.602524 2.406733 3.562916 5.050830 5.383806 19 C 5.792803 3.565605 2.342554 4.841475 5.136860 20 C 5.117459 4.061343 1.354375 3.793435 4.081060 21 C 2.871302 4.864991 3.282429 2.403915 3.220924 22 C 1.744437 5.036344 4.708739 2.908686 3.877557 23 C 1.715627 6.051834 7.100736 4.514477 5.441885 24 C 2.542951 6.215593 6.708911 4.944170 5.920476 25 C 3.989028 7.251661 7.764794 6.397498 7.376503 26 C 4.706558 8.119668 9.098624 7.368201 8.333355 27 C 6.080079 9.213113 10.143451 8.698230 9.670025 28 C 6.767990 9.529229 10.036974 9.166582 10.146737 29 C 6.298318 8.809031 8.851127 8.414718 9.385667 30 C 4.983195 7.659057 7.638029 7.032030 8.002367 31 C 8.197864 10.792834 11.294816 10.592674 11.572758 32 H 7.327486 6.974134 5.506271 4.563397 3.608913 33 H 7.406295 7.264842 2.732237 4.908749 4.550016 34 H 3.013079 2.589385 4.467656 2.437196 2.843695 35 H 6.213328 2.685071 4.493315 6.017067 6.402940 36 H 3.738391 5.609992 3.097810 3.330545 4.065566 37 H 2.447006 6.657055 8.134033 5.284317 6.155925 38 H 4.432446 8.112020 9.432213 7.228712 8.161246 39 H 6.777048 9.966985 11.156413 9.492743 10.451781 40 H 7.122296 9.295376 8.993889 9.027949 9.981249 41 H 4.915688 7.246347 6.715303 6.578186 7.521377 42 H 5.284188 6.502619 2.257338 3.353203 3.507084 43 H 4.675844 6.982813 3.828736 2.605126 2.689080 6 7 8 9 10 6 N 0.000000 7 N 2.245709 0.000000 8 N 2.183593 1.356055 0.000000 9 N 8.205147 6.627458 6.147180 0.000000 10 N 15.713179 14.227537 13.656072 7.611651 0.000000 11 C 1.353522 1.319033 2.093663 7.834668 15.437075 12 C 1.320138 2.198597 1.340630 7.208616 14.612291 13 C 3.608298 2.432190 1.453064 4.879075 12.297307 14 C 4.477756 2.894751 2.441559 3.775625 11.367086 15 C 4.983598 3.826620 3.328919 3.622130 11.003653 16 C 5.608215 4.334274 4.252569 4.056657 11.185130 17 C 6.237579 5.320589 5.205926 4.847648 11.432580 18 C 6.542010 6.003353 5.589218 5.103391 11.278697 19 C 5.777031 5.473602 4.801972 5.053650 11.477691 20 C 4.849511 4.370115 3.586814 4.545145 11.504895 21 C 5.803259 4.363892 3.776988 2.408666 9.943969 22 C 7.091209 5.399584 5.043906 1.298722 8.870364 23 C 9.176886 7.233450 7.163296 2.303300 7.766751 24 C 9.310467 7.560932 7.246457 1.378051 6.860671 25 C 10.645627 8.973577 8.572165 2.458516 5.386396 26 C 11.815709 10.028260 9.738984 3.742739 4.826729 27 C 13.053888 11.328724 10.970440 4.877804 3.506300 28 C 13.243577 11.684724 11.174689 5.072200 2.591274 29 C 12.218986 10.801705 10.181404 4.219306 3.506818 30 C 10.889969 9.430907 8.844367 2.835602 4.827934 31 C 14.605157 13.089632 12.542496 6.472526 1.157272 32 H 2.150911 2.100840 3.135310 8.593609 16.204027 33 H 2.148649 3.227733 2.129808 7.356146 14.535507 34 H 5.879142 4.285314 4.489166 4.160922 11.290179 35 H 7.591672 7.086809 6.669211 5.512997 11.007376 36 H 6.069037 4.910713 4.059069 2.555111 9.688050 37 H 10.026220 8.001262 8.049577 3.346007 7.733272 38 H 11.847616 9.938000 9.791824 4.102062 5.627741 39 H 13.958476 12.163056 11.874421 5.842972 3.487764 40 H 12.545390 11.280133 10.553702 4.848528 3.488583 41 H 10.120381 8.809105 8.114957 2.456063 5.645391 42 H 3.936746 3.310325 2.069203 4.952046 12.108650 43 H 4.150499 2.766990 2.080722 5.038806 12.311009 11 12 13 14 15 11 C 0.000000 12 C 2.094445 0.000000 13 C 3.482391 2.541041 0.000000 14 C 4.071407 3.608175 1.516152 0.000000 15 C 4.751111 4.155429 2.692432 1.557040 0.000000 16 C 5.156074 5.069058 3.905090 2.590900 1.484450 17 C 5.926247 5.785725 5.001714 3.823555 2.457360 18 C 6.523070 5.947535 5.318071 4.365905 2.820246 19 C 5.969662 5.022834 4.504353 3.863762 2.420506 20 C 5.002155 3.953763 3.181916 2.670071 1.475039 21 C 5.512372 4.811308 2.595979 1.471526 1.575031 22 C 6.622182 6.181074 3.867145 2.619615 2.688339 23 C 8.487893 8.395894 6.062535 4.793628 4.902266 24 C 8.804216 8.386481 6.013611 4.835298 4.754498 25 C 10.209423 9.660491 7.284167 6.185586 5.994011 26 C 11.283844 10.881852 8.476496 7.338904 7.207996 27 C 12.578982 12.073742 9.671649 8.583972 8.384187 28 C 12.905644 12.183765 9.836145 8.843613 8.536191 29 C 11.986273 11.113641 8.836186 7.920130 7.546089 30 C 10.621450 9.810279 7.513347 6.553141 6.217224 31 C 14.303965 13.520374 11.190998 10.235997 9.893974 32 H 1.080661 3.138630 4.465019 4.894246 5.536982 33 H 3.152422 1.079859 2.883999 4.048116 4.429875 34 H 5.186949 5.462565 4.171407 2.765866 2.221614 35 H 7.593302 7.001358 6.345754 5.356396 3.801944 36 H 5.993392 4.925975 2.755211 2.180335 2.209188 37 H 9.248704 9.311838 7.003147 5.734298 5.879502 38 H 11.201394 10.996738 8.593528 7.403111 7.376843 39 H 13.423156 13.011963 10.593388 9.481148 9.319302 40 H 12.423344 11.392844 9.207459 8.393259 7.946595 41 H 9.955640 8.999485 6.787337 5.918991 5.514941 42 H 4.152084 2.672504 1.085442 2.175288 2.901227 43 H 3.887291 3.186184 1.092790 2.117244 3.548564 16 17 18 19 20 16 C 0.000000 17 C 1.343363 0.000000 18 C 2.412549 1.452275 0.000000 19 C 2.748166 2.361401 1.342032 0.000000 20 C 2.439289 2.731228 2.355392 1.327043 0.000000 21 C 2.640893 3.730280 4.051522 3.624315 2.647667 22 C 3.126360 4.164005 4.671489 4.594301 3.885325 23 C 4.787762 5.643715 6.366947 6.651402 6.161743 24 C 4.888279 5.630189 6.047944 6.210333 5.793105 25 C 6.146296 6.717641 6.946497 7.128752 6.856093 26 C 7.205812 7.754832 8.094299 8.395189 8.152788 27 C 8.414889 8.864341 9.070291 9.367353 9.212732 28 C 8.709023 9.071154 9.053942 9.249665 9.167736 29 C 7.862740 8.209360 8.049910 8.122747 8.042208 30 C 6.554613 6.999253 6.936398 6.985528 6.808198 31 C 10.072218 10.364499 10.264041 10.462175 10.446475 32 H 5.713093 6.422282 7.147429 6.738896 5.866163 33 H 5.508640 6.123231 6.032305 4.937494 3.924243 34 H 1.081485 2.106931 3.397374 3.829191 3.426358 35 H 3.302904 2.192369 1.088119 2.158700 3.326085 36 H 3.482130 4.385695 4.369036 3.692623 2.723361 37 H 5.617865 6.421658 7.232918 7.620197 7.172056 38 H 7.243975 7.856890 8.379803 8.755893 8.461387 39 H 9.268020 9.712851 9.990126 10.350920 10.203149 40 H 8.362916 8.630240 8.293600 8.276073 8.261259 41 H 6.015210 6.445404 6.238742 6.144007 5.954345 42 H 4.305544 5.242411 5.260860 4.244020 2.946951 43 H 4.685689 5.883163 6.290704 5.526759 4.206215 21 22 23 24 25 21 C 0.000000 22 C 1.477259 0.000000 23 C 3.891881 2.426377 0.000000 24 C 3.616013 2.220526 1.364871 0.000000 25 C 4.863714 3.588538 2.538773 1.474419 0.000000 26 C 6.102376 4.727802 3.024436 2.507536 1.399208 27 C 7.281959 5.975610 4.406405 3.776559 2.419551 28 C 7.446135 6.307177 5.211779 4.269415 2.795122 29 C 6.476356 5.511649 4.952577 3.761608 2.419611 30 C 5.118429 4.127964 3.772199 2.484274 1.398820 31 C 8.821874 7.723377 6.622141 5.703406 4.229124 32 H 6.344520 7.341122 9.031559 9.473090 10.909891 33 H 5.020289 6.464573 8.790782 8.617438 9.796028 34 H 2.969406 3.107527 4.356494 4.755224 6.102363 35 H 4.865516 5.292525 6.746099 6.340762 7.057568 36 H 1.084744 2.121771 4.474043 3.900046 4.927622 37 H 4.934311 3.485071 1.079591 2.207536 2.942679 38 H 6.306563 4.853186 2.725039 2.736589 2.160057 39 H 8.227993 6.870324 5.065671 4.650430 3.402050 40 H 6.930141 6.143517 5.893867 4.629088 3.402336 41 H 4.454810 3.723668 4.036756 2.672461 2.142946 42 H 2.767379 4.154118 6.484691 6.208052 7.346417 43 H 3.048038 4.054506 6.020834 6.052043 7.312631 26 27 28 29 30 26 C 0.000000 27 C 1.383090 0.000000 28 C 2.406436 1.398442 0.000000 29 C 2.782617 2.420168 1.397359 0.000000 30 C 2.408878 2.783003 2.406537 1.383961 0.000000 31 C 3.717310 2.452837 1.434002 2.453373 3.718468 32 H 11.917530 13.242326 13.647941 12.786741 11.410720 33 H 11.078699 12.200703 12.188085 11.041332 9.793032 34 H 7.020065 8.300691 8.764450 8.056791 6.730169 35 H 8.145446 9.008247 8.920982 7.944839 6.956122 36 H 6.256481 7.313735 7.289524 6.191409 4.904099 37 H 2.911189 4.246290 5.287782 5.311943 4.313713 38 H 1.083861 2.128916 3.382490 3.866402 3.397338 39 H 2.144711 1.083829 2.154519 3.401841 3.866825 40 H 3.866614 3.401959 2.153343 1.084005 2.145736 41 H 3.386372 3.865450 3.391182 2.144493 1.082507 42 H 8.621413 9.726919 9.736355 8.633394 7.371288 43 H 8.429234 9.629021 9.855248 8.925809 7.619486 31 32 33 34 35 31 C 0.000000 32 H 15.061050 0.000000 33 H 13.476266 4.167624 0.000000 34 H 10.158141 5.606568 6.056095 0.000000 35 H 10.046747 8.190955 7.030672 4.187792 0.000000 36 H 8.603201 6.921169 4.906915 3.979229 5.112074 37 H 6.627302 9.711412 9.762761 5.060157 7.555974 38 H 4.579879 11.755550 11.294248 6.898619 8.486475 39 H 2.672756 14.043428 13.180167 9.074244 9.906227 40 H 2.673578 13.272975 11.219963 8.675111 8.131409 41 H 4.595127 10.797114 8.907633 6.335953 6.305331 42 H 11.037160 5.202132 2.582200 4.785815 6.233565 43 H 11.206808 4.789124 3.558825 4.768502 7.297912 36 37 38 39 40 36 H 0.000000 37 H 5.546007 0.000000 38 H 6.619692 2.243674 0.000000 39 H 8.316970 4.694001 2.452023 0.000000 40 H 6.501429 6.333873 4.950378 4.296415 0.000000 41 H 4.087134 4.786210 4.288959 4.949278 2.477000 42 H 2.509013 7.489206 8.869695 10.701619 8.881979 43 H 3.181168 6.898087 8.491368 10.509573 9.343325 41 42 43 41 H 0.000000 42 H 6.537487 0.000000 43 H 6.972220 1.775940 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3174688 0.0636575 0.0615004 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2857.5216613361 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-78298.chk" B after Tr= 0.009972 -0.003268 0.002898 Rot= 1.000000 0.000074 -0.000050 -0.000456 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= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1688 197. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2585 1370. Error on total polarization charges = 0.00834 SCF Done: E(RCAM-B3LYP) = -1754.11501452 A.U. after 12 cycles NFock= 12 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 0.000386960 -0.000385215 -0.000050964 2 9 -0.000602948 -0.000349165 -0.000013878 3 9 -0.000197484 -0.000861483 0.000229245 4 8 -0.000124971 0.000323715 0.001159069 5 1 0.000105653 -0.000084103 -0.000302153 6 7 0.000398649 0.000260211 -0.001392637 7 7 -0.000308063 0.000237160 0.000389621 8 7 0.000202677 -0.000630943 -0.001062184 9 7 -0.000005610 0.000057458 0.000527271 10 7 -0.000038299 0.000014632 0.000143122 11 6 0.000752606 0.001267259 0.000922561 12 6 -0.000921260 -0.000778245 0.000331424 13 6 -0.000439531 -0.000098173 0.000061172 14 6 0.000009283 -0.001092343 0.000242906 15 6 -0.000345870 0.001871716 -0.000864103 16 6 0.000097065 -0.000453133 0.000046945 17 6 0.000739766 0.001043462 0.000334676 18 6 -0.000635206 -0.001592042 -0.000296504 19 6 0.000188936 0.002597107 -0.000118992 20 6 0.000779004 -0.001843860 0.000447859 21 6 0.000191578 -0.000681812 0.000313241 22 6 -0.000590372 -0.000217553 -0.000097598 23 6 -0.000084158 0.000276254 -0.000259038 24 6 0.000266068 0.000277690 -0.000121790 25 6 0.000093207 0.000272886 0.000013598 26 6 0.000039822 -0.000048617 -0.000196484 27 6 -0.000055959 0.000160447 0.000282126 28 6 -0.000031914 -0.000164261 -0.000008354 29 6 -0.000066810 0.000228450 0.000307856 30 6 -0.000029605 -0.000476220 -0.000236950 31 6 0.000055363 0.000025486 -0.000197389 32 1 0.000032077 0.000123521 0.000086106 33 1 0.000074459 -0.000023450 -0.000084411 34 1 0.000001976 0.000087391 -0.000078428 35 1 0.000024543 0.000042516 -0.000074733 36 1 0.000028247 0.000080587 -0.000161735 37 1 0.000032571 -0.000016478 -0.000174057 38 1 -0.000001411 0.000054680 0.000023819 39 1 0.000020938 0.000034114 -0.000021975 40 1 -0.000013827 -0.000074187 -0.000015770 41 1 0.000014616 0.000029676 -0.000016770 42 1 -0.000174577 0.000362004 -0.000197138 43 1 0.000131809 0.000142865 0.000181418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597107 RMS 0.000531264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001585349 RMS 0.000403221 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= -1.88D-04 DEPred=-2.41D-04 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 5.0454D-01 2.0411D-01 Trust test= 7.83D-01 RLast= 6.80D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00552 0.00992 0.01065 0.01106 0.01216 Eigenvalues --- 0.01434 0.01583 0.01632 0.01633 0.01641 Eigenvalues --- 0.01720 0.01798 0.01803 0.01909 0.01938 Eigenvalues --- 0.02032 0.02115 0.02123 0.02124 0.02173 Eigenvalues --- 0.02178 0.02184 0.02208 0.02209 0.02229 Eigenvalues --- 0.02235 0.02240 0.02286 0.02397 0.02503 Eigenvalues --- 0.02513 0.02520 0.02552 0.02584 0.02605 Eigenvalues --- 0.02746 0.02842 0.04525 0.04570 0.05049 Eigenvalues --- 0.05653 0.09122 0.09209 0.11213 0.12630 Eigenvalues --- 0.14771 0.15733 0.15921 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16037 0.17576 0.19714 0.20474 0.21659 Eigenvalues --- 0.22052 0.22203 0.22721 0.22961 0.23295 Eigenvalues --- 0.23477 0.23838 0.23976 0.24235 0.24433 Eigenvalues --- 0.24580 0.24880 0.24956 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.30312 0.30330 0.30503 Eigenvalues --- 0.30939 0.32364 0.33265 0.34074 0.34595 Eigenvalues --- 0.34887 0.34998 0.35227 0.35305 0.35390 Eigenvalues --- 0.35457 0.35470 0.35522 0.35672 0.35796 Eigenvalues --- 0.35909 0.35973 0.35989 0.36420 0.37892 Eigenvalues --- 0.40349 0.42115 0.42732 0.45973 0.46086 Eigenvalues --- 0.47039 0.47239 0.48011 0.48495 0.48843 Eigenvalues --- 0.49875 0.50324 0.51732 0.52151 0.53624 Eigenvalues --- 0.55187 0.55266 0.56694 0.58732 0.60206 Eigenvalues --- 0.62078 0.64810 1.27458 RFO step: Lambda=-1.75560378D-04 EMin= 5.52086674D-03 Quartic linear search produced a step of -0.17498. Iteration 1 RMS(Cart)= 0.02692202 RMS(Int)= 0.00016509 Iteration 2 RMS(Cart)= 0.00035641 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29651 -0.00009 0.00002 -0.00024 -0.00022 3.29629 R2 3.24206 -0.00007 0.00030 -0.00109 -0.00080 3.24127 R3 2.53709 0.00067 -0.00063 0.00293 0.00229 2.53939 R4 2.55940 -0.00046 0.00052 -0.00232 -0.00180 2.55760 R5 1.85433 0.00033 0.00093 -0.00234 -0.00141 1.85292 R6 2.61021 -0.00033 0.00003 -0.00067 -0.00063 2.60958 R7 2.55779 -0.00038 -0.00049 0.00096 0.00048 2.55826 R8 2.49470 -0.00016 -0.00090 0.00259 0.00169 2.49639 R9 2.56257 -0.00109 -0.00014 -0.00125 -0.00139 2.56118 R10 2.49261 0.00030 0.00018 -0.00015 0.00003 2.49264 R11 2.53342 -0.00001 0.00069 -0.00217 -0.00149 2.53194 R12 2.74589 0.00076 -0.00021 0.00231 0.00210 2.74799 R13 2.45423 0.00025 -0.00023 0.00103 0.00080 2.45503 R14 2.60414 -0.00048 -0.00049 0.00071 0.00022 2.60436 R15 2.18693 0.00014 -0.00192 0.00604 0.00412 2.19105 R16 2.04215 -0.00015 0.00004 -0.00046 -0.00043 2.04173 R17 2.04064 -0.00001 0.00011 -0.00034 -0.00024 2.04040 R18 2.86511 0.00016 0.00012 0.00005 0.00017 2.86528 R19 2.05119 0.00024 0.00027 -0.00026 0.00000 2.05119 R20 2.06507 0.00007 0.00040 -0.00109 -0.00068 2.06439 R21 2.94238 -0.00043 -0.00078 0.00225 0.00147 2.94385 R22 2.78078 -0.00014 0.00048 -0.00202 -0.00153 2.77925 R23 2.80520 -0.00032 0.00048 -0.00254 -0.00206 2.80314 R24 2.78742 -0.00137 0.00028 -0.00425 -0.00397 2.78345 R25 2.97638 0.00067 -0.00023 0.00196 0.00171 2.97809 R26 2.53859 0.00000 0.00007 -0.00026 -0.00019 2.53840 R27 2.04371 -0.00009 0.00006 -0.00038 -0.00033 2.04338 R28 2.74440 -0.00037 0.00034 -0.00164 -0.00131 2.74310 R29 2.53607 0.00108 -0.00052 0.00331 0.00279 2.53886 R30 2.05625 -0.00002 0.00010 -0.00035 -0.00025 2.05600 R31 2.50775 0.00132 -0.00057 0.00358 0.00301 2.51076 R32 2.79162 -0.00009 0.00000 -0.00022 -0.00022 2.79140 R33 2.04987 0.00001 0.00022 -0.00065 -0.00043 2.04944 R34 2.57923 0.00020 0.00007 0.00008 0.00015 2.57938 R35 2.04013 -0.00008 0.00012 -0.00057 -0.00045 2.03968 R36 2.78625 0.00009 -0.00005 0.00037 0.00032 2.78657 R37 2.64412 0.00003 -0.00023 0.00075 0.00053 2.64465 R38 2.64339 -0.00028 -0.00028 0.00038 0.00009 2.64348 R39 2.61366 0.00026 0.00018 -0.00011 0.00007 2.61373 R40 2.04820 -0.00006 0.00027 -0.00097 -0.00070 2.04750 R41 2.64267 -0.00015 -0.00021 0.00039 0.00018 2.64285 R42 2.04814 -0.00004 0.00016 -0.00061 -0.00044 2.04770 R43 2.64063 -0.00005 -0.00012 0.00028 0.00016 2.64079 R44 2.70987 -0.00004 0.00016 -0.00059 -0.00042 2.70945 R45 2.61531 0.00030 0.00020 -0.00011 0.00009 2.61540 R46 2.04847 -0.00008 0.00014 -0.00061 -0.00047 2.04800 R47 2.04564 0.00004 0.00017 -0.00045 -0.00028 2.04536 A1 1.55423 -0.00039 -0.00073 0.00098 0.00025 1.55448 A2 1.87126 -0.00002 0.00013 -0.00049 -0.00036 1.87090 A3 1.79999 -0.00134 -0.00090 -0.00176 -0.00265 1.79734 A4 1.79768 -0.00062 -0.00078 0.00014 -0.00064 1.79703 A5 1.90646 -0.00000 -0.00030 0.00069 0.00039 1.90685 A6 2.09288 0.00100 -0.00008 0.00363 0.00355 2.09643 A7 2.28372 -0.00100 0.00038 -0.00435 -0.00397 2.27975 A8 1.95602 -0.00020 0.00004 -0.00081 -0.00077 1.95525 A9 1.99551 0.00114 0.00122 0.00038 0.00160 1.99712 A10 2.16038 -0.00059 -0.00082 0.00035 -0.00048 2.15991 A11 2.12729 -0.00055 -0.00040 -0.00072 -0.00112 2.12616 A12 1.92510 0.00082 0.00076 0.00055 0.00130 1.92640 A13 2.21305 -0.00050 -0.00076 0.00045 -0.00032 2.21273 A14 2.14501 -0.00032 -0.00000 -0.00094 -0.00095 2.14406 A15 1.93054 0.00150 0.00093 0.00297 0.00389 1.93442 A16 1.89071 -0.00089 -0.00083 -0.00504 -0.00587 1.88484 A17 1.89904 -0.00001 -0.00008 0.00540 0.00530 1.90434 A18 1.96199 -0.00059 -0.00070 -0.00337 -0.00408 1.95791 A19 1.87413 -0.00022 0.00032 0.00189 0.00218 1.87632 A20 1.90653 0.00023 0.00040 -0.00149 -0.00109 1.90544 A21 1.96803 0.00102 -0.00018 0.00575 0.00557 1.97360 A22 2.00709 0.00045 0.00154 -0.00047 0.00108 2.00817 A23 2.00374 -0.00041 -0.00071 -0.00046 -0.00117 2.00257 A24 2.13534 -0.00144 -0.00079 -0.00605 -0.00684 2.12849 A25 2.10580 -0.00048 0.00021 -0.00249 -0.00228 2.10352 A26 2.03867 0.00041 0.00030 0.00197 0.00226 2.04094 A27 2.15389 -0.00078 -0.00114 -0.00447 -0.00560 2.14829 A28 1.93766 0.00034 0.00021 0.00094 0.00114 1.93880 A29 2.08257 -0.00004 0.00051 -0.00093 -0.00043 2.08214 A30 2.10198 -0.00010 -0.00023 0.00274 0.00251 2.10449 A31 2.10492 -0.00033 -0.00015 -0.00137 -0.00152 2.10340 A32 2.07898 0.00020 0.00024 0.00035 0.00059 2.07957 A33 2.09921 0.00013 -0.00010 0.00103 0.00094 2.10015 A34 2.11196 -0.00035 0.00008 -0.00141 -0.00133 2.11062 A35 2.07408 -0.00000 0.00001 -0.00003 -0.00003 2.07405 A36 2.08134 0.00037 -0.00018 0.00185 0.00167 2.08301 A37 2.01243 0.00045 -0.00017 0.00293 0.00275 2.01518 A38 2.07013 -0.00017 -0.00012 -0.00059 -0.00071 2.06942 A39 2.18156 -0.00027 -0.00017 -0.00091 -0.00108 2.18048 A40 2.16218 -0.00159 0.00086 -0.00725 -0.00638 2.15580 A41 2.06302 -0.00143 -0.00054 -0.00332 -0.00386 2.05917 A42 2.12515 0.00054 0.00086 -0.00123 -0.00037 2.12478 A43 2.08399 0.00088 -0.00063 0.00460 0.00398 2.08798 A44 2.18757 0.00053 0.00003 -0.00027 -0.00024 2.18733 A45 2.02888 -0.00057 0.00058 -0.00160 -0.00102 2.02786 A46 2.15438 0.00077 0.00089 -0.00193 -0.00104 2.15334 A47 1.93687 -0.00076 -0.00045 -0.00085 -0.00130 1.93557 A48 1.93545 0.00010 -0.00052 0.00242 0.00190 1.93735 A49 1.98774 0.00037 0.00053 -0.00041 0.00012 1.98785 A50 2.19662 -0.00023 0.00002 -0.00089 -0.00087 2.19575 A51 2.09866 -0.00014 -0.00056 0.00122 0.00066 2.09932 A52 1.93321 0.00032 0.00058 -0.00072 -0.00015 1.93306 A53 2.10276 -0.00032 -0.00001 -0.00133 -0.00134 2.10142 A54 2.24721 -0.00000 -0.00057 0.00204 0.00146 2.24867 A55 1.99354 -0.00011 -0.00044 0.00089 0.00045 1.99399 A56 2.07730 -0.00006 -0.00025 0.00064 0.00039 2.07769 A57 2.21235 0.00016 0.00069 -0.00154 -0.00085 2.21150 A58 2.12063 0.00011 0.00055 -0.00132 -0.00077 2.11986 A59 2.08840 -0.00004 -0.00023 0.00060 0.00037 2.08878 A60 2.07415 -0.00008 -0.00032 0.00072 0.00040 2.07455 A61 2.10886 0.00005 0.00021 -0.00047 -0.00027 2.10859 A62 2.10079 -0.00001 -0.00036 0.00114 0.00077 2.10156 A63 2.07353 -0.00004 0.00016 -0.00066 -0.00050 2.07303 A64 2.09087 -0.00001 0.00034 -0.00109 -0.00075 2.09012 A65 2.09946 0.00002 0.00033 -0.00094 -0.00061 2.09884 A66 2.09285 -0.00000 -0.00067 0.00204 0.00137 2.09422 A67 2.09287 -0.00001 -0.00076 0.00231 0.00155 2.09442 A68 2.09412 0.00004 0.00030 -0.00082 -0.00052 2.09360 A69 2.09620 -0.00003 0.00045 -0.00149 -0.00104 2.09516 A70 2.09128 -0.00002 0.00058 -0.00187 -0.00129 2.08999 A71 2.09229 0.00001 -0.00072 0.00227 0.00155 2.09384 A72 2.09962 0.00001 0.00014 -0.00040 -0.00026 2.09936 A73 2.10834 0.00008 -0.00004 0.00041 0.00036 2.10870 A74 2.07523 -0.00003 -0.00054 0.00159 0.00106 2.07629 A75 2.09962 -0.00005 0.00058 -0.00200 -0.00142 2.09820 A76 3.14223 -0.00009 -0.00027 -0.00357 -0.00383 3.13840 A77 3.14152 0.00003 0.00010 0.00099 0.00109 3.14261 D1 0.00691 0.00021 0.00109 0.00608 0.00717 0.01408 D2 3.12858 0.00011 0.00065 0.00194 0.00259 3.13118 D3 -0.00688 -0.00019 -0.00093 -0.00577 -0.00670 -0.01358 D4 3.13744 -0.00007 -0.00054 -0.00192 -0.00246 3.13498 D5 -0.79919 0.00016 0.00006 0.00079 0.00085 -0.79834 D6 1.76117 -0.00030 0.00063 -0.00250 -0.00187 1.75930 D7 2.98087 0.00017 0.00087 -0.00201 -0.00115 2.97973 D8 -0.00895 0.00003 0.00002 0.00097 0.00099 -0.00796 D9 3.13501 -0.00006 -0.00031 -0.00143 -0.00174 3.13327 D10 0.00684 0.00009 0.00055 0.00148 0.00203 0.00887 D11 -3.12730 -0.00008 0.00132 -0.00651 -0.00520 -3.13249 D12 -0.00249 0.00017 0.00087 0.00368 0.00455 0.00205 D13 3.12405 0.00011 0.00070 0.00179 0.00248 3.12653 D14 0.00720 -0.00012 -0.00055 -0.00289 -0.00344 0.00376 D15 -3.13671 -0.00003 -0.00023 -0.00053 -0.00077 -3.13748 D16 -0.00293 -0.00017 -0.00093 -0.00337 -0.00431 -0.00723 D17 3.13155 -0.00001 -0.00167 0.00426 0.00259 3.13414 D18 -3.12727 -0.00012 -0.00074 -0.00131 -0.00205 -3.12932 D19 0.00721 0.00004 -0.00147 0.00632 0.00485 0.01206 D20 -0.88694 -0.00030 -0.00279 0.00287 0.00007 -0.88687 D21 -3.04459 0.00006 -0.00195 0.00855 0.00659 -3.03800 D22 1.16774 0.00030 -0.00191 0.01016 0.00826 1.17601 D23 2.23586 -0.00037 -0.00301 0.00058 -0.00244 2.23343 D24 0.07821 -0.00000 -0.00217 0.00626 0.00409 0.08230 D25 -1.99264 0.00024 -0.00213 0.00788 0.00576 -1.98688 D26 -0.00491 -0.00017 -0.00094 -0.00459 -0.00553 -0.01044 D27 -3.12781 -0.00007 -0.00054 -0.00068 -0.00121 -3.12902 D28 -0.00060 0.00002 0.00020 -0.00002 0.00018 -0.00042 D29 -3.14114 0.00005 0.00034 0.00157 0.00191 -3.13922 D30 1.13281 0.00064 0.00188 0.02691 0.02879 1.16160 D31 -1.37895 0.00034 0.00037 0.02792 0.02830 -1.35065 D32 -2.68887 0.00071 0.00063 0.03098 0.03162 -2.65725 D33 -3.03440 0.00016 0.00099 0.02022 0.02121 -3.01319 D34 0.73703 -0.00015 -0.00052 0.02123 0.02072 0.75775 D35 -0.57289 0.00023 -0.00026 0.02430 0.02403 -0.54886 D36 -0.93708 -0.00006 0.00126 0.01759 0.01885 -0.91823 D37 2.83435 -0.00036 -0.00025 0.01860 0.01836 2.85270 D38 1.52443 0.00001 0.00001 0.02166 0.02167 1.54610 D39 -0.04354 -0.00023 -0.00204 0.00257 0.00053 -0.04302 D40 -2.56660 -0.00032 -0.00100 0.00495 0.00395 -2.56265 D41 2.45544 0.00024 -0.00109 0.00350 0.00241 2.45785 D42 -0.06762 0.00016 -0.00005 0.00588 0.00583 -0.06179 D43 0.10365 -0.00017 -0.00117 -0.00176 -0.00293 0.10072 D44 2.66628 -0.00005 -0.00113 0.00009 -0.00105 2.66523 D45 -2.34496 -0.00075 -0.00009 -0.00812 -0.00821 -2.35318 D46 0.21767 -0.00063 -0.00006 -0.00628 -0.00634 0.21133 D47 -2.88851 0.00024 0.00093 0.00419 0.00513 -2.88338 D48 0.26582 0.00019 0.00105 0.00355 0.00460 0.27042 D49 -0.29205 -0.00009 -0.00046 0.00016 -0.00030 -0.29235 D50 2.86227 -0.00013 -0.00035 -0.00048 -0.00083 2.86144 D51 2.27280 0.00021 0.00024 0.00553 0.00577 2.27856 D52 -0.85607 0.00017 0.00035 0.00489 0.00524 -0.85083 D53 0.09207 0.00026 0.00103 -0.00181 -0.00077 0.09130 D54 3.07754 0.00023 -0.00100 -0.00152 -0.00251 3.07503 D55 -2.46186 0.00013 0.00196 -0.00001 0.00195 -2.45990 D56 0.52361 0.00010 -0.00008 0.00029 0.00021 0.52383 D57 1.26379 -0.00020 0.00097 -0.00405 -0.00309 1.26070 D58 -2.03393 -0.00023 -0.00107 -0.00375 -0.00483 -2.03875 D59 -0.19565 0.00021 0.00064 0.00176 0.00241 -0.19324 D60 -2.55710 0.00012 0.00105 0.00110 0.00215 -2.55495 D61 2.31444 0.00068 0.00158 0.00688 0.00847 2.32292 D62 -0.04700 0.00059 0.00199 0.00622 0.00821 -0.03879 D63 3.13375 0.00008 0.00098 -0.00025 0.00072 3.13448 D64 -0.20016 0.00017 0.00042 0.00219 0.00261 -0.19755 D65 -0.02072 0.00012 0.00087 0.00039 0.00126 -0.01946 D66 2.92855 0.00021 0.00031 0.00283 0.00314 2.93170 D67 -2.82409 -0.00006 -0.00054 -0.00104 -0.00158 -2.82567 D68 0.51556 -0.00004 0.00173 -0.00820 -0.00647 0.50909 D69 0.50563 -0.00011 -0.00001 -0.00326 -0.00328 0.50235 D70 -2.43791 -0.00009 0.00227 -0.01043 -0.00817 -2.44608 D71 -0.27785 0.00004 -0.00052 0.00329 0.00277 -0.27508 D72 2.65129 0.00004 -0.00295 0.01106 0.00810 2.65939 D73 2.73150 -0.00016 -0.00171 -0.00134 -0.00304 2.72846 D74 -0.24822 0.00005 0.00055 -0.00148 -0.00093 -0.24915 D75 -0.13685 -0.00002 -0.00007 0.00807 0.00801 -0.12885 D76 2.98365 -0.00013 -0.00052 0.00367 0.00315 2.98681 D77 1.19580 0.00029 -0.00001 0.00796 0.00795 1.20374 D78 -1.96688 0.00019 -0.00047 0.00356 0.00309 -1.96378 D79 -2.72540 0.00006 -0.00039 0.00739 0.00699 -2.71841 D80 0.39511 -0.00004 -0.00085 0.00299 0.00214 0.39724 D81 0.00580 0.00014 0.00063 0.00460 0.00523 0.01102 D82 -3.13694 0.00011 0.00048 0.00285 0.00333 -3.13361 D83 -3.13881 0.00001 0.00020 0.00033 0.00053 -3.13828 D84 0.00163 -0.00002 0.00005 -0.00141 -0.00136 0.00027 D85 -3.09768 -0.00004 0.00028 -0.00355 -0.00327 -3.10095 D86 0.04400 -0.00004 0.00030 -0.00361 -0.00331 0.04068 D87 0.04511 -0.00000 0.00044 -0.00173 -0.00129 0.04382 D88 -3.09639 -0.00000 0.00045 -0.00179 -0.00134 -3.09774 D89 -3.13931 -0.00000 -0.00006 0.00005 -0.00001 -3.13932 D90 0.00506 -0.00000 0.00005 -0.00026 -0.00021 0.00485 D91 0.00220 -0.00000 -0.00007 0.00011 0.00004 0.00224 D92 -3.13662 -0.00000 0.00003 -0.00019 -0.00016 -3.13678 D93 3.14011 -0.00000 -0.00001 -0.00002 -0.00003 3.14008 D94 -0.00142 0.00000 0.00011 -0.00025 -0.00014 -0.00156 D95 -0.00140 -0.00000 0.00001 -0.00008 -0.00007 -0.00147 D96 3.14026 0.00000 0.00012 -0.00031 -0.00019 3.14007 D97 -0.00145 0.00000 0.00006 -0.00003 0.00004 -0.00141 D98 -3.14146 0.00000 0.00007 -0.00015 -0.00008 -3.14154 D99 3.13741 0.00000 -0.00004 0.00028 0.00024 3.13765 D100 -0.00261 0.00000 -0.00003 0.00016 0.00013 -0.00248 D101 -0.00012 -0.00000 0.00001 -0.00009 -0.00008 -0.00021 D102 -3.14071 -0.00000 0.00002 -0.00022 -0.00020 -3.14092 D103 3.13990 0.00000 0.00001 0.00002 0.00003 3.13993 D104 -0.00069 -0.00000 0.00001 -0.00010 -0.00009 -0.00078 D105 0.00090 -0.00000 -0.00007 0.00013 0.00005 0.00096 D106 -3.14133 0.00000 -0.00007 0.00025 0.00018 -3.14115 D107 3.14150 0.00000 -0.00008 0.00025 0.00017 -3.14152 D108 -0.00074 0.00000 -0.00008 0.00037 0.00030 -0.00044 D109 -0.00013 0.00000 0.00007 -0.00004 0.00003 -0.00010 D110 3.14139 0.00000 -0.00005 0.00019 0.00015 3.14154 D111 -3.14108 0.00000 0.00006 -0.00016 -0.00010 -3.14117 D112 0.00045 -0.00000 -0.00005 0.00007 0.00002 0.00047 Item Value Threshold Converged? Maximum Force 0.001585 0.000002 NO RMS Force 0.000403 0.000001 NO Maximum Displacement 0.162512 0.000006 NO RMS Displacement 0.026908 0.000004 NO Predicted change in Energy=-9.730133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.662262 5.302098 7.292454 2 9 0 -1.141977 7.893391 3.754909 3 9 0 3.815315 9.682306 3.857492 4 8 0 3.127868 5.673880 4.885251 5 1 0 3.392474 5.408226 3.979251 6 7 0 5.365787 7.405549 0.990596 7 7 0 4.541419 5.990086 2.528882 8 7 0 5.014371 7.110787 3.126568 9 7 0 2.003551 7.553212 8.468179 10 7 0 -0.389816 9.352548 15.468978 11 6 0 4.772481 6.216718 1.250157 12 6 0 5.495183 7.941004 2.191291 13 6 0 4.924827 7.261075 4.570182 14 6 0 3.513925 6.988938 5.054220 15 6 0 2.372124 8.037103 4.897912 16 6 0 1.030235 7.519845 4.534415 17 6 0 0.073909 8.354113 4.094198 18 6 0 0.272768 9.787514 4.207822 19 6 0 1.551552 10.197889 4.171479 20 6 0 2.588139 9.385028 4.344752 21 6 0 3.008736 7.626087 6.279712 22 6 0 2.255278 6.941509 7.350041 23 6 0 1.029113 5.505363 8.873508 24 6 0 1.307133 6.754219 9.349063 25 6 0 0.936862 7.297412 10.669006 26 6 0 0.272198 6.515301 11.620365 27 6 0 -0.071180 7.039302 12.853472 28 6 0 0.249647 8.366159 13.157495 29 6 0 0.914944 9.157277 12.217088 30 6 0 1.252871 8.622736 10.986009 31 6 0 -0.103536 8.913477 14.434768 32 1 0 4.503117 5.500922 0.486991 33 1 0 5.920840 8.904934 2.426825 34 1 0 0.827055 6.462956 4.639007 35 1 0 -0.573084 10.409068 4.494043 36 1 0 3.611279 8.432498 6.683220 37 1 0 0.500032 4.698862 9.357898 38 1 0 0.019254 5.484424 11.402962 39 1 0 -0.585687 6.425565 13.583393 40 1 0 1.163655 10.185294 12.453409 41 1 0 1.768181 9.228648 10.251961 42 1 0 5.259413 8.261854 4.824503 43 1 0 5.582480 6.530818 5.047273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.205072 0.000000 3 F 5.968318 5.271193 0.000000 4 O 2.842683 4.943225 4.194801 0.000000 5 H 3.739279 5.175675 4.296671 0.980523 0.000000 6 N 7.606183 7.087341 3.975762 4.814073 4.100649 7 N 5.608430 6.117736 3.990604 2.765970 1.939641 8 N 5.644696 6.237620 2.929965 2.952383 2.501266 9 N 2.562483 5.676705 5.392027 4.199208 5.165321 10 N 9.352685 11.828537 12.353885 11.744018 12.723098 11 C 6.857066 6.638209 4.441247 4.026579 3.163232 12 C 6.904851 6.819022 2.937741 4.242812 3.746085 13 C 4.678961 6.153909 2.757047 2.418164 2.475955 14 C 3.359133 4.917689 2.962638 1.380930 1.915453 15 C 3.703780 3.698109 2.423215 2.481155 2.965812 16 C 3.595085 2.337878 3.590422 2.816156 3.216723 17 C 4.697499 1.343786 3.977215 4.139574 4.438956 18 C 5.618239 2.407143 3.561381 5.052969 5.381726 19 C 5.807023 3.569221 2.342869 4.843645 5.134863 20 C 5.120206 4.060377 1.353424 3.788940 4.073757 21 C 2.870465 4.865645 3.278071 2.402046 3.218428 22 C 1.744321 5.037102 4.705696 2.905767 3.873809 23 C 1.715204 6.051145 7.097195 4.509918 5.435867 24 C 2.542521 6.212118 6.709844 4.940427 5.915675 25 C 3.988557 7.244412 7.769809 6.394387 7.372372 26 C 4.704780 8.109527 9.101967 7.363735 8.327566 27 C 6.078455 9.201083 10.149776 8.694298 9.664838 28 C 6.766288 9.516762 10.046705 9.163108 10.142332 29 C 6.298643 8.799819 8.864008 8.413496 9.383789 30 C 4.983632 7.652192 7.648827 7.030690 8.000352 31 C 8.195898 10.778605 11.306071 10.589156 11.568349 32 H 7.377284 6.947682 5.414548 4.611499 3.665788 33 H 7.402044 7.257437 2.661645 4.927906 4.585807 34 H 3.014290 2.589374 4.461466 2.444794 2.851159 35 H 6.237709 2.683019 4.493487 6.022632 6.403052 36 H 3.737544 5.608840 3.096513 3.328115 4.062702 37 H 2.445553 6.655426 8.128978 5.278328 6.148110 38 H 4.430462 8.102117 9.432200 7.223568 8.154502 39 H 6.774317 9.953044 11.161018 9.487528 10.445108 40 H 7.122477 9.286155 9.009666 9.027071 9.979948 41 H 4.918098 7.243177 6.729471 6.579262 7.522023 42 H 5.271663 6.500584 2.244597 3.353324 3.513275 43 H 4.681742 6.981771 3.803989 2.604941 2.682725 6 7 8 9 10 6 N 0.000000 7 N 2.247096 0.000000 8 N 2.184664 1.355317 0.000000 9 N 8.200041 6.645253 6.147648 0.000000 10 N 15.701634 14.250239 13.658910 7.614264 0.000000 11 C 1.353774 1.319049 2.092556 7.845574 15.448548 12 C 1.321032 2.197661 1.339844 7.193135 14.591869 13 C 3.609537 2.435020 1.454176 4.879915 12.304610 14 C 4.485086 2.903581 2.445818 3.775546 11.370709 15 C 4.962661 3.808992 3.313185 3.621712 11.004824 16 C 5.600779 4.323278 4.245315 4.052524 11.177657 17 C 6.207744 5.291264 5.185589 4.847336 11.427928 18 C 6.477896 5.954887 5.551286 5.112569 11.289015 19 C 5.697681 5.416921 4.755329 5.065595 11.494216 20 C 4.783725 4.317212 3.541574 4.549719 11.515975 21 C 5.794745 4.369707 3.772323 2.409377 9.948540 22 C 7.094585 5.419891 5.047670 1.299145 8.872811 23 C 9.195528 7.268117 7.175443 2.303802 7.766236 24 C 9.314551 7.586789 7.251910 1.378167 6.861801 25 C 10.644186 8.997975 8.576088 2.459045 5.387336 26 C 11.820710 10.057692 9.746148 3.743143 4.827013 27 C 13.054600 11.356676 10.976365 4.878464 3.506210 28 C 13.233711 11.706086 11.175780 5.072155 2.593228 29 C 12.202978 10.818676 10.179930 4.220475 3.509319 30 C 10.876852 9.448195 8.843398 2.836701 4.829913 31 C 14.592228 13.109994 12.542649 6.472274 1.159453 32 H 2.150679 2.100016 3.133754 8.611567 16.224542 33 H 2.149184 3.226384 2.128447 7.325999 14.495603 34 H 5.899107 4.297992 4.498975 4.151549 11.274697 35 H 7.521001 7.038991 6.630860 5.530707 11.027194 36 H 6.044741 4.908061 4.045413 2.558126 9.697669 37 H 10.050546 8.039622 8.063877 3.346563 7.732653 38 H 11.861430 9.972711 9.802803 4.102471 5.626918 39 H 13.962771 12.193403 11.881724 5.843044 3.487266 40 H 12.521222 11.291825 10.548487 4.849263 3.492906 41 H 10.101452 8.821852 8.111369 2.458529 5.647086 42 H 3.929812 3.308522 2.065910 4.937528 12.099928 43 H 4.155567 2.778217 2.085238 5.055356 12.338656 11 12 13 14 15 11 C 0.000000 12 C 2.093130 0.000000 13 C 3.483742 2.539042 0.000000 14 C 4.080587 3.609456 1.516243 0.000000 15 C 4.730923 4.133828 2.688107 1.557816 0.000000 16 C 5.146736 5.059976 3.903342 2.592446 1.483358 17 C 5.893522 5.760375 4.995267 3.823487 2.455248 18 C 6.461098 5.894881 5.306209 4.365034 2.819124 19 C 5.895611 4.956501 4.490303 3.863613 2.422817 20 C 4.938224 3.895318 3.165771 2.664896 1.472940 21 C 5.513034 4.795495 2.593670 1.470716 1.575938 22 C 6.638540 6.173222 3.867328 2.618632 2.688292 23 C 8.522576 8.398223 6.064463 4.791893 4.900892 24 C 8.825521 8.377465 6.015173 4.834325 4.753181 25 C 10.227150 9.646977 7.287032 6.185647 5.992716 26 C 11.308533 10.872886 8.479871 7.338078 7.205341 27 C 12.600580 12.061491 9.675854 8.583929 8.381901 28 C 12.917462 12.163636 9.839739 8.843942 8.534278 29 C 11.991708 11.089387 8.840243 7.922315 7.546423 30 C 10.628424 9.788209 7.516662 6.554981 6.217766 31 C 14.313701 13.497929 11.194861 10.236433 9.891842 32 H 1.080436 3.137329 4.466366 4.904312 5.516301 33 H 3.151156 1.079732 2.878940 4.045675 4.410531 34 H 5.206853 5.474245 4.175340 2.769175 2.220857 35 H 7.528191 6.943909 6.335825 5.358613 3.803101 36 H 5.981325 4.895722 2.750013 2.178757 2.208884 37 H 9.289412 9.317900 7.004710 5.731461 5.877078 38 H 11.234273 10.994338 8.596977 7.401541 7.373455 39 H 13.448506 13.002059 10.597255 9.480032 9.315754 40 H 12.421195 11.362660 9.211012 8.395741 7.947368 41 H 9.956406 8.973459 6.791050 5.922873 5.518185 42 H 4.146762 2.663144 1.085443 2.172513 2.896954 43 H 3.895234 3.186358 1.092428 2.118689 3.549309 16 17 18 19 20 16 C 0.000000 17 C 1.343262 0.000000 18 C 2.413036 1.451584 0.000000 19 C 2.752347 2.364088 1.343509 0.000000 20 C 2.437611 2.728904 2.354080 1.328638 0.000000 21 C 2.640419 3.730912 4.055862 3.630729 2.648555 22 C 3.124572 4.165853 4.680132 4.604617 3.887588 23 C 4.783917 5.645315 6.377892 6.663469 6.163764 24 C 4.883000 5.629751 6.058312 6.223020 5.797004 25 C 6.139333 6.714865 6.956187 7.142021 6.861563 26 C 7.196834 7.750080 8.102665 8.407384 8.156805 27 C 8.405400 8.858592 9.078449 9.380135 9.218065 28 C 8.699602 9.065009 9.061868 9.262758 9.174480 29 C 7.856077 8.205714 8.059648 8.137565 8.051405 30 C 6.548969 6.997082 6.947023 7.000581 6.816914 31 C 10.062039 10.357208 10.271123 10.474929 10.453511 32 H 5.702508 6.385180 7.079217 6.659481 5.799633 33 H 5.502583 6.104927 5.987622 4.879162 3.875026 34 H 1.081312 2.107254 3.397917 3.833171 3.424399 35 H 3.304523 2.191191 1.087988 2.159334 3.326301 36 H 3.480242 4.384309 4.371421 3.697016 2.724438 37 H 5.612936 6.422537 7.243571 7.631771 7.173003 38 H 7.234774 7.852142 8.387544 8.766928 8.463581 39 H 9.257033 9.705627 9.997049 10.362546 10.207061 40 H 8.356608 8.626539 8.303109 8.291019 8.271632 41 H 6.012894 6.446193 6.251416 6.161056 5.965894 42 H 4.303565 5.237491 5.251149 4.233546 2.937241 43 H 4.686591 5.880230 6.285205 5.519312 4.195966 21 22 23 24 25 21 C 0.000000 22 C 1.477143 0.000000 23 C 3.891549 2.426303 0.000000 24 C 3.616147 2.220393 1.364950 0.000000 25 C 4.864833 3.588930 2.538457 1.474588 0.000000 26 C 6.102874 4.727571 3.022932 2.507387 1.399486 27 C 7.283167 5.975762 4.404967 3.776494 2.419640 28 C 7.447428 6.307036 5.210016 4.268581 2.794112 29 C 6.479270 5.513100 4.952680 3.762189 2.419945 30 C 5.121094 4.129359 3.772366 2.484732 1.398869 31 C 8.823183 7.723083 6.620102 5.702349 4.227890 32 H 6.348631 7.364070 9.077576 9.503756 10.937047 33 H 4.996051 6.444333 8.777573 8.592394 9.765127 34 H 2.967242 3.101378 4.346126 4.743410 6.088454 35 H 4.874734 5.308514 6.767057 6.361160 7.077606 36 H 1.084516 2.122836 4.475830 3.902873 4.932283 37 H 4.933303 3.484515 1.079354 2.208163 2.943177 38 H 6.306459 4.852739 2.723673 2.736698 2.160468 39 H 8.228299 6.869641 5.063336 4.649768 3.401753 40 H 6.933138 6.144766 5.893688 4.629237 3.402263 41 H 4.459365 3.726849 4.038465 2.674058 2.143523 42 H 2.754519 4.140830 6.472103 6.193958 7.332995 43 H 3.056580 4.067147 6.035295 6.069094 7.333030 26 27 28 29 30 26 C 0.000000 27 C 1.383126 0.000000 28 C 2.406024 1.398538 0.000000 29 C 2.783746 2.421413 1.397446 0.000000 30 C 2.409442 2.783485 2.405752 1.384010 0.000000 31 C 3.716623 2.452361 1.433779 2.452518 3.717299 32 H 11.953312 13.274813 13.669063 12.799965 11.425376 33 H 11.051637 12.169628 12.149074 10.998723 9.753420 34 H 7.003569 8.283504 8.747584 8.043283 6.717917 35 H 8.164582 9.027031 8.939003 7.964084 6.976440 36 H 6.261031 7.319392 7.295286 6.198323 4.910424 37 H 2.910347 4.245349 5.286653 5.312682 4.314429 38 H 1.083490 2.128333 3.381695 3.867158 3.397743 39 H 2.144178 1.083594 2.155244 3.403078 3.867074 40 H 3.867494 3.403253 2.154159 1.083755 2.145417 41 H 3.387145 3.865792 3.389980 2.143556 1.082359 42 H 8.608513 9.714638 9.723548 8.621282 7.358449 43 H 8.450141 9.651900 9.878426 8.949326 7.641350 31 32 33 34 35 31 C 0.000000 32 H 15.080029 0.000000 33 H 13.434429 4.166556 0.000000 34 H 10.140414 5.628337 6.066601 0.000000 35 H 10.063562 8.118755 6.979030 4.189654 0.000000 36 H 8.609163 6.912509 4.865611 3.976155 5.119397 37 H 6.625850 9.765295 9.752741 5.048456 7.577277 38 H 4.578791 11.801006 11.273848 6.881945 8.505066 39 H 2.673390 14.080719 13.151090 9.055346 9.923948 40 H 2.673776 13.277444 11.171505 8.662216 8.149715 41 H 4.593314 10.804187 8.864655 6.327719 6.326810 42 H 11.024655 5.196993 2.569027 4.787091 6.223966 43 H 11.230891 4.798112 3.552135 4.773401 7.296428 36 37 38 39 40 36 H 0.000000 37 H 5.547413 0.000000 38 H 6.623424 2.242888 0.000000 39 H 8.321940 4.692025 2.450710 0.000000 40 H 6.508321 6.334314 4.950886 4.297980 0.000000 41 H 4.094725 4.788164 4.289844 4.949385 2.475278 42 H 2.490039 7.476515 8.857173 10.689027 8.869897 43 H 3.190352 6.911500 8.511123 10.531986 9.366540 41 42 43 41 H 0.000000 42 H 6.525388 0.000000 43 H 6.993993 1.774960 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3195701 0.0635853 0.0615119 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.9459605512 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-78298.chk" B after Tr= 0.023837 -0.021814 0.014536 Rot= 1.000000 0.000468 -0.000089 -0.000860 Ang= 0.11 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2250 188. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2244 2152. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11499357 A.U. after 12 cycles NFock= 12 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 -0.000186405 -0.000178069 -0.000426170 2 9 0.000179283 0.000094754 0.000198121 3 9 -0.000113461 0.000688705 0.000266411 4 8 0.001043714 -0.000243133 -0.000619544 5 1 -0.000433941 0.000313706 -0.000312091 6 7 0.000161160 0.000428856 0.000184241 7 7 -0.000428538 -0.000746116 0.001474848 8 7 -0.000163491 -0.000968384 -0.000001280 9 7 -0.000322185 -0.000219328 0.000089023 10 7 0.001302104 -0.001851319 -0.004661651 11 6 0.000150788 0.000928455 0.000793419 12 6 0.000511007 -0.000629877 -0.000964742 13 6 -0.000566233 0.000430477 -0.000826489 14 6 0.000091438 -0.000453984 -0.000006423 15 6 -0.000121118 0.000769366 -0.000469446 16 6 0.000103136 -0.000446052 0.000057930 17 6 -0.000112912 0.000475647 -0.000058108 18 6 0.000068537 -0.001016907 -0.000258245 19 6 0.000250862 0.001072774 0.000036669 20 6 -0.000641859 -0.000549869 0.000292410 21 6 0.000132806 -0.000261407 0.000399773 22 6 -0.000160439 -0.000250635 0.000481767 23 6 0.000538310 0.000224435 -0.000181171 24 6 -0.000004735 0.000491664 -0.000042819 25 6 0.000047424 0.000143617 -0.000019603 26 6 0.000173388 0.000412513 -0.000139722 27 6 0.000162388 0.000318643 -0.000138087 28 6 -0.000064682 0.000211848 0.000255518 29 6 -0.000173283 -0.000441858 0.000054992 30 6 -0.000025855 -0.000432767 -0.000174990 31 6 -0.001373196 0.001757511 0.004829792 32 1 0.000017182 0.000002801 -0.000077667 33 1 -0.000063622 0.000075057 -0.000246477 34 1 -0.000115280 -0.000031175 0.000052910 35 1 -0.000047653 0.000088707 -0.000027790 36 1 0.000030203 0.000126112 0.000091555 37 1 -0.000018477 -0.000072121 0.000039093 38 1 -0.000015746 -0.000168580 -0.000105576 39 1 -0.000048516 0.000070572 0.000166984 40 1 -0.000042082 0.000044430 0.000126057 41 1 0.000057594 -0.000031424 -0.000207380 42 1 0.000022305 0.000108146 0.000192334 43 1 0.000200080 -0.000285793 -0.000118376 ------------------------------------------------------------------- Cartesian Forces: Max 0.004829792 RMS 0.000756108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005180584 RMS 0.000526384 Search for a local minimum. Step number 3 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 2.09D-05 DEPred=-9.73D-05 R=-2.15D-01 Trust test=-2.15D-01 RLast= 8.46D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00813 0.00885 0.01057 0.01104 0.01199 Eigenvalues --- 0.01434 0.01587 0.01632 0.01634 0.01645 Eigenvalues --- 0.01684 0.01748 0.01803 0.01880 0.01958 Eigenvalues --- 0.02038 0.02115 0.02121 0.02123 0.02173 Eigenvalues --- 0.02178 0.02208 0.02209 0.02229 0.02234 Eigenvalues --- 0.02235 0.02240 0.02300 0.02396 0.02465 Eigenvalues --- 0.02515 0.02530 0.02552 0.02574 0.02605 Eigenvalues --- 0.02741 0.02936 0.04530 0.04717 0.05407 Eigenvalues --- 0.06258 0.09170 0.09234 0.11521 0.12760 Eigenvalues --- 0.13918 0.15751 0.15859 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16095 0.17547 0.18726 0.20566 0.20655 Eigenvalues --- 0.22016 0.22346 0.22947 0.23145 0.23250 Eigenvalues --- 0.23483 0.23819 0.24050 0.24291 0.24552 Eigenvalues --- 0.24627 0.24953 0.24990 0.24996 0.25000 Eigenvalues --- 0.25000 0.27659 0.30319 0.30456 0.30650 Eigenvalues --- 0.31553 0.33260 0.33338 0.34397 0.34878 Eigenvalues --- 0.34993 0.35198 0.35247 0.35327 0.35375 Eigenvalues --- 0.35456 0.35474 0.35630 0.35743 0.35841 Eigenvalues --- 0.35920 0.35972 0.36091 0.36410 0.40341 Eigenvalues --- 0.40871 0.42121 0.42734 0.45736 0.46115 Eigenvalues --- 0.46210 0.47054 0.48047 0.48551 0.48758 Eigenvalues --- 0.49489 0.49969 0.51716 0.52017 0.53582 Eigenvalues --- 0.55081 0.55324 0.56675 0.58653 0.60276 Eigenvalues --- 0.62344 0.64801 1.35590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.99505928D-04. DidBck=T Rises=T En-DIIS coefs: 0.47570 0.52430 Iteration 1 RMS(Cart)= 0.02171841 RMS(Int)= 0.00012152 Iteration 2 RMS(Cart)= 0.00026713 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29629 -0.00005 0.00012 -0.00025 -0.00013 3.29616 R2 3.24127 0.00014 0.00042 -0.00051 -0.00009 3.24118 R3 2.53939 -0.00024 -0.00120 0.00183 0.00063 2.54001 R4 2.55760 -0.00005 0.00094 -0.00159 -0.00065 2.55695 R5 1.85292 0.00009 0.00074 -0.00111 -0.00037 1.85255 R6 2.60958 -0.00012 0.00033 -0.00066 -0.00033 2.60925 R7 2.55826 0.00003 -0.00025 0.00039 0.00014 2.55840 R8 2.49639 -0.00096 -0.00089 0.00083 -0.00005 2.49633 R9 2.56118 -0.00067 0.00073 -0.00173 -0.00100 2.56018 R10 2.49264 0.00008 -0.00002 0.00009 0.00008 2.49272 R11 2.53194 0.00049 0.00078 -0.00092 -0.00014 2.53179 R12 2.74799 -0.00105 -0.00110 0.00081 -0.00030 2.74770 R13 2.45503 -0.00016 -0.00042 0.00059 0.00018 2.45520 R14 2.60436 -0.00067 -0.00012 -0.00039 -0.00050 2.60386 R15 2.19105 -0.00518 -0.00216 0.00202 -0.00014 2.19090 R16 2.04173 0.00005 0.00022 -0.00033 -0.00010 2.04163 R17 2.04040 -0.00001 0.00013 -0.00022 -0.00009 2.04031 R18 2.86528 -0.00040 -0.00009 -0.00033 -0.00042 2.86487 R19 2.05119 0.00015 -0.00000 0.00019 0.00019 2.05138 R20 2.06439 0.00026 0.00036 -0.00029 0.00007 2.06446 R21 2.94385 0.00121 -0.00077 0.00283 0.00206 2.94591 R22 2.77925 0.00050 0.00080 -0.00112 -0.00033 2.77892 R23 2.80314 0.00003 0.00108 -0.00173 -0.00065 2.80249 R24 2.78345 0.00042 0.00208 -0.00306 -0.00098 2.78247 R25 2.97809 -0.00022 -0.00090 0.00173 0.00084 2.97893 R26 2.53840 0.00001 0.00010 -0.00014 -0.00004 2.53836 R27 2.04338 0.00006 0.00017 -0.00023 -0.00005 2.04333 R28 2.74310 -0.00045 0.00069 -0.00161 -0.00092 2.74217 R29 2.53886 0.00015 -0.00146 0.00253 0.00107 2.53993 R30 2.05600 0.00008 0.00013 -0.00012 0.00001 2.05600 R31 2.51076 0.00018 -0.00158 0.00275 0.00117 2.51193 R32 2.79140 0.00002 0.00012 -0.00017 -0.00006 2.79134 R33 2.04944 0.00014 0.00023 -0.00021 0.00002 2.04946 R34 2.57938 0.00013 -0.00008 0.00023 0.00016 2.57954 R35 2.03968 0.00008 0.00023 -0.00030 -0.00007 2.03962 R36 2.78657 0.00000 -0.00017 0.00028 0.00012 2.78668 R37 2.64465 -0.00021 -0.00028 0.00027 -0.00000 2.64464 R38 2.64348 -0.00045 -0.00005 -0.00032 -0.00037 2.64311 R39 2.61373 0.00030 -0.00004 0.00031 0.00028 2.61401 R40 2.04750 0.00018 0.00037 -0.00040 -0.00003 2.04747 R41 2.64285 -0.00027 -0.00009 -0.00008 -0.00018 2.64267 R42 2.04770 0.00010 0.00023 -0.00028 -0.00005 2.04765 R43 2.64079 -0.00014 -0.00009 0.00002 -0.00007 2.64072 R44 2.70945 0.00013 0.00022 -0.00024 -0.00002 2.70943 R45 2.61540 0.00037 -0.00005 0.00039 0.00035 2.61574 R46 2.04800 0.00006 0.00025 -0.00034 -0.00010 2.04790 R47 2.04536 0.00015 0.00015 -0.00007 0.00007 2.04544 A1 1.55448 -0.00048 -0.00013 -0.00050 -0.00062 1.55386 A2 1.87090 -0.00032 0.00019 -0.00107 -0.00088 1.87002 A3 1.79734 -0.00035 0.00139 -0.00310 -0.00171 1.79563 A4 1.79703 -0.00095 0.00034 -0.00210 -0.00176 1.79527 A5 1.90685 0.00063 -0.00021 0.00132 0.00111 1.90796 A6 2.09643 -0.00211 -0.00186 -0.00006 -0.00192 2.09451 A7 2.27975 0.00148 0.00208 -0.00127 0.00082 2.28056 A8 1.95525 0.00007 0.00041 -0.00067 -0.00026 1.95499 A9 1.99712 0.00079 -0.00084 0.00286 0.00202 1.99914 A10 2.15991 -0.00046 0.00025 -0.00131 -0.00106 2.15884 A11 2.12616 -0.00033 0.00059 -0.00155 -0.00096 2.12521 A12 1.92640 -0.00012 -0.00068 0.00101 0.00033 1.92673 A13 2.21273 -0.00019 0.00017 -0.00085 -0.00067 2.21205 A14 2.14406 0.00031 0.00050 -0.00016 0.00034 2.14440 A15 1.93442 -0.00139 -0.00204 0.00105 -0.00099 1.93344 A16 1.88484 0.00124 0.00308 0.00037 0.00345 1.88829 A17 1.90434 -0.00048 -0.00278 -0.00029 -0.00306 1.90128 A18 1.95791 0.00049 0.00214 -0.00048 0.00166 1.95957 A19 1.87632 0.00026 -0.00115 -0.00013 -0.00127 1.87505 A20 1.90544 -0.00016 0.00057 -0.00055 0.00002 1.90546 A21 1.97360 -0.00141 -0.00292 0.00177 -0.00116 1.97244 A22 2.00817 0.00033 -0.00057 0.00097 0.00040 2.00858 A23 2.00257 0.00062 0.00061 -0.00040 0.00022 2.00279 A24 2.12849 0.00092 0.00359 -0.00442 -0.00083 2.12767 A25 2.10352 0.00071 0.00120 0.00098 0.00218 2.10571 A26 2.04094 -0.00063 -0.00119 0.00006 -0.00113 2.03981 A27 2.14829 0.00079 0.00294 -0.00086 0.00207 2.15036 A28 1.93880 0.00000 -0.00060 0.00130 0.00070 1.93950 A29 2.08214 -0.00007 0.00023 0.00014 0.00037 2.08251 A30 2.10449 -0.00010 -0.00131 -0.00073 -0.00204 2.10244 A31 2.10340 -0.00014 0.00080 -0.00121 -0.00042 2.10298 A32 2.07957 0.00016 -0.00031 0.00068 0.00037 2.07994 A33 2.10015 -0.00002 -0.00049 0.00054 0.00005 2.10020 A34 2.11062 -0.00008 0.00070 -0.00155 -0.00085 2.10978 A35 2.07405 -0.00010 0.00001 -0.00042 -0.00041 2.07364 A36 2.08301 0.00017 -0.00088 0.00192 0.00105 2.08406 A37 2.01518 0.00043 -0.00144 0.00336 0.00192 2.01709 A38 2.06942 -0.00019 0.00037 -0.00125 -0.00088 2.06854 A39 2.18048 -0.00025 0.00057 -0.00176 -0.00119 2.17929 A40 2.15580 -0.00052 0.00335 -0.00609 -0.00275 2.15305 A41 2.05917 0.00067 0.00202 -0.00233 -0.00031 2.05885 A42 2.12478 -0.00084 0.00019 -0.00132 -0.00113 2.12365 A43 2.08798 0.00022 -0.00209 0.00435 0.00226 2.09023 A44 2.18733 -0.00061 0.00012 0.00033 0.00045 2.18778 A45 2.02786 0.00055 0.00054 -0.00062 -0.00008 2.02778 A46 2.15334 -0.00042 0.00055 -0.00128 -0.00074 2.15260 A47 1.93557 0.00021 0.00068 -0.00149 -0.00081 1.93476 A48 1.93735 0.00001 -0.00100 0.00126 0.00026 1.93761 A49 1.98785 0.00033 -0.00006 0.00065 0.00059 1.98845 A50 2.19575 0.00012 0.00045 -0.00057 -0.00012 2.19564 A51 2.09932 -0.00045 -0.00035 -0.00013 -0.00048 2.09884 A52 1.93306 0.00032 0.00008 0.00050 0.00058 1.93365 A53 2.10142 -0.00017 0.00070 -0.00150 -0.00080 2.10062 A54 2.24867 -0.00015 -0.00077 0.00099 0.00022 2.24890 A55 1.99399 -0.00024 -0.00024 -0.00004 -0.00027 1.99372 A56 2.07769 -0.00015 -0.00020 0.00012 -0.00009 2.07760 A57 2.21150 0.00039 0.00044 -0.00008 0.00036 2.21186 A58 2.11986 0.00030 0.00040 -0.00016 0.00024 2.12010 A59 2.08878 -0.00013 -0.00019 0.00012 -0.00007 2.08870 A60 2.07455 -0.00017 -0.00021 0.00004 -0.00017 2.07438 A61 2.10859 0.00013 0.00014 -0.00003 0.00011 2.10870 A62 2.10156 -0.00014 -0.00040 0.00038 -0.00003 2.10153 A63 2.07303 0.00001 0.00026 -0.00035 -0.00009 2.07294 A64 2.09012 0.00015 0.00040 -0.00040 -0.00000 2.09011 A65 2.09884 0.00009 0.00032 -0.00024 0.00008 2.09892 A66 2.09422 -0.00024 -0.00072 0.00064 -0.00007 2.09415 A67 2.09442 -0.00038 -0.00082 0.00073 -0.00008 2.09434 A68 2.09360 0.00011 0.00027 -0.00026 0.00001 2.09361 A69 2.09516 0.00027 0.00055 -0.00047 0.00007 2.09523 A70 2.08999 0.00025 0.00068 -0.00068 -0.00000 2.08999 A71 2.09384 -0.00025 -0.00081 0.00080 -0.00001 2.09382 A72 2.09936 0.00000 0.00014 -0.00012 0.00002 2.09938 A73 2.10870 0.00002 -0.00019 0.00033 0.00014 2.10884 A74 2.07629 -0.00017 -0.00055 0.00051 -0.00005 2.07624 A75 2.09820 0.00015 0.00074 -0.00084 -0.00010 2.09810 A76 3.13840 0.00026 0.00201 0.00250 0.00451 3.14291 A77 3.14261 -0.00005 -0.00057 -0.00015 -0.00072 3.14189 D1 0.01408 -0.00016 -0.00376 0.00306 -0.00070 0.01338 D2 3.13118 -0.00011 -0.00136 0.00039 -0.00097 3.13021 D3 -0.01358 0.00017 0.00351 -0.00245 0.00106 -0.01252 D4 3.13498 0.00005 0.00129 -0.00103 0.00027 3.13525 D5 -0.79834 -0.00032 -0.00045 -0.00483 -0.00527 -0.80362 D6 1.75930 -0.00025 0.00098 -0.00890 -0.00792 1.75138 D7 2.97973 -0.00048 0.00060 -0.00840 -0.00779 2.97194 D8 -0.00796 -0.00004 -0.00052 0.00029 -0.00024 -0.00819 D9 3.13327 0.00004 0.00091 -0.00087 0.00004 3.13331 D10 0.00887 -0.00005 -0.00107 0.00103 -0.00004 0.00883 D11 -3.13249 0.00009 0.00272 -0.00334 -0.00062 -3.13311 D12 0.00205 -0.00012 -0.00238 0.00200 -0.00039 0.00167 D13 3.12653 -0.00004 -0.00130 0.00156 0.00026 3.12679 D14 0.00376 0.00010 0.00181 -0.00141 0.00039 0.00415 D15 -3.13748 0.00002 0.00040 -0.00028 0.00012 -3.13736 D16 -0.00723 0.00010 0.00226 -0.00199 0.00027 -0.00697 D17 3.13414 -0.00003 -0.00136 0.00217 0.00082 3.13496 D18 -3.12932 0.00006 0.00107 -0.00151 -0.00043 -3.12975 D19 0.01206 -0.00007 -0.00254 0.00266 0.00012 0.01217 D20 -0.88687 0.00055 -0.00003 0.00880 0.00877 -0.87811 D21 -3.03800 0.00000 -0.00345 0.00848 0.00502 -3.03298 D22 1.17601 -0.00025 -0.00433 0.00908 0.00475 1.18075 D23 2.23343 0.00063 0.00128 0.00828 0.00956 2.24299 D24 0.08230 0.00008 -0.00214 0.00796 0.00581 0.08812 D25 -1.98688 -0.00017 -0.00302 0.00857 0.00554 -1.98134 D26 -0.01044 0.00010 0.00290 -0.00277 0.00013 -0.01031 D27 -3.12902 0.00005 0.00063 -0.00025 0.00038 -3.12864 D28 -0.00042 0.00003 -0.00009 0.00082 0.00072 0.00030 D29 -3.13922 -0.00001 -0.00100 0.00127 0.00027 -3.13896 D30 1.16160 -0.00131 -0.01510 -0.01427 -0.02936 1.13224 D31 -1.35065 -0.00108 -0.01484 -0.01212 -0.02696 -1.37761 D32 -2.65725 -0.00124 -0.01658 -0.01100 -0.02757 -2.68482 D33 -3.01319 -0.00037 -0.01112 -0.01338 -0.02450 -3.03769 D34 0.75775 -0.00013 -0.01086 -0.01123 -0.02210 0.73565 D35 -0.54886 -0.00030 -0.01260 -0.01011 -0.02271 -0.57157 D36 -0.91823 -0.00010 -0.00988 -0.01444 -0.02431 -0.94255 D37 2.85270 0.00013 -0.00962 -0.01229 -0.02191 2.83079 D38 1.54610 -0.00003 -0.01136 -0.01117 -0.02253 1.52358 D39 -0.04302 0.00018 -0.00028 -0.00052 -0.00080 -0.04382 D40 -2.56265 -0.00008 -0.00207 -0.00186 -0.00393 -2.56659 D41 2.45785 -0.00061 -0.00126 -0.00250 -0.00377 2.45408 D42 -0.06179 -0.00088 -0.00306 -0.00384 -0.00690 -0.06869 D43 0.10072 -0.00009 0.00154 -0.00259 -0.00105 0.09967 D44 2.66523 -0.00016 0.00055 -0.00026 0.00029 2.66552 D45 -2.35318 0.00057 0.00431 -0.00670 -0.00239 -2.35557 D46 0.21133 0.00050 0.00332 -0.00437 -0.00105 0.21029 D47 -2.88338 -0.00026 -0.00269 0.00341 0.00072 -2.88266 D48 0.27042 -0.00023 -0.00241 0.00285 0.00044 0.27086 D49 -0.29235 0.00028 0.00016 0.00391 0.00406 -0.28829 D50 2.86144 0.00031 0.00043 0.00335 0.00378 2.86522 D51 2.27856 -0.00002 -0.00302 0.00482 0.00180 2.28036 D52 -0.85083 0.00000 -0.00275 0.00426 0.00152 -0.84931 D53 0.09130 -0.00035 0.00040 -0.00643 -0.00603 0.08527 D54 3.07503 -0.00013 0.00132 -0.00169 -0.00038 3.07465 D55 -2.45990 -0.00038 -0.00102 -0.00736 -0.00839 -2.46830 D56 0.52383 -0.00016 -0.00011 -0.00263 -0.00274 0.52108 D57 1.26070 -0.00008 0.00162 -0.00863 -0.00701 1.25369 D58 -2.03875 0.00014 0.00253 -0.00390 -0.00136 -2.04012 D59 -0.19324 -0.00034 -0.00126 -0.00175 -0.00301 -0.19625 D60 -2.55495 -0.00012 -0.00113 -0.00036 -0.00149 -2.55644 D61 2.32292 -0.00064 -0.00444 -0.00004 -0.00448 2.31843 D62 -0.03879 -0.00042 -0.00431 0.00134 -0.00296 -0.04175 D63 3.13448 0.00005 -0.00038 0.00106 0.00068 3.13516 D64 -0.19755 -0.00006 -0.00137 0.00075 -0.00062 -0.19817 D65 -0.01946 0.00002 -0.00066 0.00163 0.00097 -0.01850 D66 2.93170 -0.00009 -0.00165 0.00132 -0.00033 2.93136 D67 -2.82567 -0.00018 0.00083 -0.00574 -0.00491 -2.83059 D68 0.50909 -0.00005 0.00339 -0.00735 -0.00396 0.50513 D69 0.50235 -0.00008 0.00172 -0.00531 -0.00359 0.49876 D70 -2.44608 0.00005 0.00428 -0.00692 -0.00263 -2.44871 D71 -0.27508 0.00025 -0.00145 0.00634 0.00489 -0.27019 D72 2.65939 0.00013 -0.00425 0.00819 0.00394 2.66333 D73 2.72846 0.00028 0.00160 0.00280 0.00440 2.73286 D74 -0.24915 -0.00010 0.00049 -0.00205 -0.00156 -0.25071 D75 -0.12885 0.00003 -0.00420 0.00791 0.00372 -0.12513 D76 2.98681 0.00009 -0.00165 0.00510 0.00344 2.99025 D77 1.20374 0.00008 -0.00417 0.00863 0.00446 1.20820 D78 -1.96378 0.00014 -0.00162 0.00581 0.00419 -1.95960 D79 -2.71841 -0.00007 -0.00367 0.00620 0.00253 -2.71588 D80 0.39724 -0.00001 -0.00112 0.00338 0.00226 0.39950 D81 0.01102 -0.00015 -0.00274 0.00150 -0.00124 0.00978 D82 -3.13361 -0.00011 -0.00175 0.00100 -0.00074 -3.13435 D83 -3.13828 -0.00002 -0.00028 -0.00009 -0.00037 -3.13865 D84 0.00027 0.00002 0.00071 -0.00059 0.00013 0.00039 D85 -3.10095 0.00001 0.00171 -0.00280 -0.00109 -3.10204 D86 0.04068 0.00001 0.00174 -0.00285 -0.00111 0.03957 D87 0.04382 -0.00004 0.00068 -0.00229 -0.00161 0.04221 D88 -3.09774 -0.00004 0.00070 -0.00234 -0.00163 -3.09937 D89 -3.13932 -0.00000 0.00000 -0.00007 -0.00007 -3.13938 D90 0.00485 -0.00000 0.00011 -0.00022 -0.00011 0.00474 D91 0.00224 -0.00000 -0.00002 -0.00002 -0.00004 0.00219 D92 -3.13678 -0.00000 0.00009 -0.00017 -0.00008 -3.13686 D93 3.14008 0.00000 0.00001 0.00001 0.00002 3.14010 D94 -0.00156 0.00001 0.00008 0.00005 0.00013 -0.00143 D95 -0.00147 0.00000 0.00004 -0.00004 -0.00000 -0.00148 D96 3.14007 0.00001 0.00010 0.00001 0.00011 3.14018 D97 -0.00141 0.00000 -0.00002 0.00006 0.00004 -0.00137 D98 -3.14154 0.00000 0.00004 -0.00003 0.00001 -3.14153 D99 3.13765 -0.00000 -0.00013 0.00021 0.00008 3.13773 D100 -0.00248 0.00000 -0.00007 0.00012 0.00005 -0.00243 D101 -0.00021 0.00000 0.00004 -0.00003 0.00001 -0.00020 D102 -3.14092 0.00000 0.00011 -0.00014 -0.00003 -3.14095 D103 3.13993 0.00000 -0.00002 0.00005 0.00004 3.13997 D104 -0.00078 0.00000 0.00005 -0.00005 -0.00000 -0.00079 D105 0.00096 -0.00000 -0.00003 -0.00003 -0.00006 0.00090 D106 -3.14115 -0.00000 -0.00009 0.00007 -0.00003 -3.14118 D107 -3.14152 -0.00000 -0.00009 0.00008 -0.00001 -3.14153 D108 -0.00044 -0.00001 -0.00016 0.00017 0.00001 -0.00043 D109 -0.00010 0.00000 -0.00001 0.00007 0.00005 -0.00005 D110 3.14154 -0.00001 -0.00008 0.00002 -0.00006 3.14148 D111 -3.14117 0.00000 0.00005 -0.00003 0.00002 -3.14115 D112 0.00047 -0.00001 -0.00001 -0.00008 -0.00009 0.00038 Item Value Threshold Converged? Maximum Force 0.005181 0.000002 NO RMS Force 0.000526 0.000001 NO Maximum Displacement 0.133897 0.000006 NO RMS Displacement 0.021680 0.000004 NO Predicted change in Energy=-1.004174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.672044 5.307380 7.286282 2 9 0 -1.142869 7.906053 3.758847 3 9 0 3.809859 9.715119 3.880709 4 8 0 3.132072 5.692354 4.877116 5 1 0 3.389888 5.434189 3.967211 6 7 0 5.370115 7.347005 0.981471 7 7 0 4.545456 5.965987 2.552832 8 7 0 5.015804 7.101226 3.123324 9 7 0 2.004638 7.557600 8.467266 10 7 0 -0.396967 9.340503 15.468351 11 6 0 4.778154 6.164021 1.269621 12 6 0 5.496773 7.910102 2.169717 13 6 0 4.923847 7.283669 4.562918 14 6 0 3.515448 7.007351 5.051163 15 6 0 2.370829 8.054901 4.900580 16 6 0 1.030581 7.535521 4.535459 17 6 0 0.072213 8.369316 4.098867 18 6 0 0.265956 9.802446 4.218360 19 6 0 1.543287 10.219666 4.188535 20 6 0 2.581729 9.407360 4.357999 21 6 0 3.010641 7.638394 6.279760 22 6 0 2.258905 6.948779 7.348023 23 6 0 1.038716 5.505202 8.867904 24 6 0 1.310994 6.754405 9.346099 25 6 0 0.937966 7.293799 10.666893 26 6 0 0.274693 6.508060 11.616230 27 6 0 -0.071187 7.028683 12.850232 28 6 0 0.245642 8.355737 13.157140 29 6 0 0.909445 9.150494 12.218798 30 6 0 1.249911 8.619174 10.986819 31 6 0 -0.110135 8.899527 14.435189 32 1 0 4.510885 5.430067 0.523227 33 1 0 5.921183 8.879683 2.383035 34 1 0 0.830052 6.477716 4.635516 35 1 0 -0.583290 10.419361 4.504579 36 1 0 3.611976 8.444583 6.685531 37 1 0 0.512975 4.695319 9.350202 38 1 0 0.024723 5.476944 11.396625 39 1 0 -0.584568 6.412131 13.578536 40 1 0 1.155072 10.178699 12.457284 41 1 0 1.764071 9.228046 10.254357 42 1 0 5.250595 8.291750 4.798321 43 1 0 5.586878 6.567676 5.054069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.207652 0.000000 3 F 5.966267 5.274191 0.000000 4 O 2.843232 4.942278 4.199388 0.000000 5 H 3.739425 5.167147 4.302350 0.980328 0.000000 6 N 7.588573 7.102486 4.055606 4.787771 4.061380 7 N 5.576362 6.129875 4.044793 2.734012 1.902266 8 N 5.632835 6.243467 2.976637 2.934135 2.476844 9 N 2.562973 5.674278 5.380540 4.199932 5.165102 10 N 9.353777 11.820597 12.333335 11.744674 12.723041 11 C 6.825098 6.655030 4.512834 3.993253 3.120405 12 C 6.897967 6.827166 3.005205 4.223769 3.714847 13 C 4.679386 6.151336 2.760132 2.416912 2.475575 14 C 3.359137 4.917079 2.964565 1.380756 1.914563 15 C 3.705233 3.697538 2.422244 2.482271 2.962733 16 C 3.597655 2.337585 3.592176 2.816072 3.210114 17 C 4.700482 1.344117 3.978540 4.139388 4.431622 18 C 5.620930 2.406709 3.561023 5.053854 5.376216 19 C 5.808887 3.571116 2.342365 4.847157 5.134170 20 C 5.119786 4.060239 1.353080 3.791257 4.073318 21 C 2.870288 4.866034 3.272152 2.401922 3.217177 22 C 1.744250 5.036926 4.698974 2.906270 3.873369 23 C 1.715158 6.051930 7.090469 4.510383 5.435977 24 C 2.543047 6.210083 6.699302 4.941265 5.915844 25 C 3.989143 7.240569 7.756472 6.395330 7.372639 26 C 4.705600 8.105698 9.089604 7.365165 8.328573 27 C 6.079414 9.196280 10.135670 8.695817 9.665894 28 C 6.767132 9.510946 10.030141 9.164272 10.142805 29 C 6.299270 8.793828 8.846182 8.414221 9.383614 30 C 4.983990 7.647060 7.632250 7.031166 7.999908 31 C 8.196741 10.772086 11.288428 10.590309 11.568807 32 H 7.335733 6.968836 5.488697 4.574523 3.621834 33 H 7.406644 7.262344 2.720049 4.915145 4.559440 34 H 3.017482 2.588651 4.464275 2.444271 2.844000 35 H 6.241535 2.680665 4.492764 6.023893 6.397409 36 H 3.737149 5.609282 3.085522 3.327978 4.062149 37 H 2.444960 6.656868 8.123004 5.278471 6.148102 38 H 4.431403 8.099352 9.422227 7.225373 8.156123 39 H 6.775340 9.948357 11.147581 9.489268 10.446542 40 H 7.122940 9.279454 8.990019 9.027446 9.979284 41 H 4.918289 7.238068 6.711623 6.579307 7.520960 42 H 5.282277 6.488887 2.223445 3.354282 3.509790 43 H 4.679428 6.982718 3.800126 2.612197 2.700521 6 7 8 9 10 6 N 0.000000 7 N 2.248654 0.000000 8 N 2.184829 1.354790 0.000000 9 N 8.210232 6.630951 6.150862 0.000000 10 N 15.719509 14.234659 13.664265 7.613255 0.000000 11 C 1.353846 1.319089 2.090705 7.838401 15.442663 12 C 1.321003 2.198036 1.339768 7.209603 14.616288 13 C 3.609699 2.433087 1.454019 4.882699 12.307319 14 C 4.485258 2.896034 2.444676 3.775590 11.369626 15 C 4.985604 3.821581 3.326262 3.619759 10.999603 16 C 5.612301 4.329965 4.250263 4.050726 11.172465 17 C 6.231456 5.308119 5.196040 4.845209 11.420529 18 C 6.523732 5.983855 5.572858 5.110337 11.278969 19 C 5.760387 5.457319 4.787245 5.060334 11.479188 20 C 4.839535 4.354067 3.573149 4.543206 11.502913 21 C 5.807227 4.363782 3.777872 2.409097 9.946817 22 C 7.097266 5.402596 5.046960 1.299238 8.872076 23 C 9.184175 7.238072 7.166918 2.303444 7.767665 24 C 9.316364 7.565172 7.250436 1.377901 6.861996 25 C 10.651487 8.978589 8.577370 2.458809 5.387489 26 C 11.822235 10.033865 9.744712 3.743023 4.828322 27 C 13.060497 11.334865 10.977043 4.878442 3.507875 28 C 13.248572 11.689767 11.180594 5.072081 2.593146 29 C 12.224061 10.807061 10.187705 4.220279 3.507479 30 C 10.895021 9.435686 8.849897 2.836319 4.828731 31 C 14.609791 13.094678 12.548602 6.472183 1.159377 32 H 2.150096 2.099453 3.131808 8.597408 16.209110 33 H 2.148758 3.226621 2.128533 7.355616 14.538118 34 H 5.892357 4.289950 4.493996 4.150675 11.271709 35 H 7.569326 7.067241 6.653400 5.530816 11.018300 36 H 6.068940 4.908566 4.057667 2.558290 9.695990 37 H 10.032891 8.004983 8.052197 3.346235 7.735468 38 H 11.855200 9.944288 9.797789 4.102479 5.628842 39 H 13.964895 12.168909 11.880676 5.843045 3.490266 40 H 12.549078 11.284495 10.559304 4.848935 3.489687 41 H 10.125625 8.814228 8.120884 2.458040 5.645216 42 H 3.933849 3.308869 2.068354 4.953420 12.117936 43 H 4.152154 2.775387 2.082924 5.046019 12.326891 11 12 13 14 15 11 C 0.000000 12 C 2.091742 0.000000 13 C 3.481472 2.539306 0.000000 14 C 4.075008 3.611556 1.516022 0.000000 15 C 4.749158 4.153324 2.688255 1.558906 0.000000 16 C 5.156647 5.067930 3.901501 2.592196 1.483015 17 C 5.917250 5.775669 4.993228 3.823308 2.454636 18 C 6.503317 5.927845 5.306497 4.366385 2.819544 19 C 5.952536 5.003975 4.493154 3.866848 2.424467 20 C 4.988147 3.940538 3.168212 2.666899 1.472419 21 C 5.513562 4.811146 2.594944 1.470543 1.576380 22 C 6.626418 6.182457 3.869221 2.618759 2.688124 23 C 8.494194 8.397828 6.065484 4.791468 4.900526 24 C 8.809044 8.387899 6.017612 4.834261 4.751546 25 C 10.214312 9.662533 7.290121 6.185620 5.990221 26 C 11.289457 10.884505 8.483243 7.338385 7.203226 27 C 12.584685 12.076940 9.679616 8.584282 8.379352 28 C 12.909701 12.185911 9.843555 8.844017 8.530985 29 C 11.990430 11.116033 8.843809 7.922078 7.542698 30 C 10.625451 9.812233 7.519833 6.554590 6.214272 31 C 14.307709 13.522507 11.198826 10.236461 9.888244 32 H 1.080382 3.135837 4.463797 4.897032 5.534510 33 H 3.149767 1.079684 2.879901 4.051184 4.429821 34 H 5.197611 5.469019 4.173007 2.768506 2.220757 35 H 7.570862 6.979622 6.337549 5.360990 3.804511 36 H 5.991078 4.922470 2.752129 2.178558 2.208699 37 H 9.254438 9.313025 7.005244 5.730801 5.876866 38 H 11.208183 10.999973 8.600303 7.402175 7.372156 39 H 13.428690 13.014906 10.601112 9.480534 9.313431 40 H 12.426108 11.394338 9.214439 8.395205 7.943071 41 H 9.959841 9.001747 6.793914 5.922165 5.514287 42 H 4.147548 2.667549 1.085544 2.173556 2.891298 43 H 3.890889 3.182720 1.092467 2.117579 3.546599 16 17 18 19 20 16 C 0.000000 17 C 1.343240 0.000000 18 C 2.413328 1.451095 0.000000 19 C 2.754606 2.365564 1.344074 0.000000 20 C 2.437485 2.728068 2.353380 1.329256 0.000000 21 C 2.640797 3.731608 4.057805 3.631709 2.646955 22 C 3.124670 4.166120 4.680817 4.603604 3.884466 23 C 4.784594 5.646325 6.378222 6.661625 6.160111 24 C 4.881705 5.628140 6.056101 6.217914 5.790862 25 C 6.136896 6.711574 6.951869 7.134160 6.853557 26 C 7.194746 7.747000 8.098242 8.399762 8.149249 27 C 8.402752 8.854617 9.072851 9.370906 9.209456 28 C 8.696107 9.059943 9.055118 9.251702 9.164502 29 C 7.852167 8.200273 8.052709 8.125885 8.040813 30 C 6.545416 6.992373 6.941206 6.990301 6.807072 31 C 10.058152 10.351518 10.263542 10.462815 10.442882 32 H 5.713445 6.412971 7.126790 6.721709 5.852006 33 H 5.509781 6.116781 6.016768 4.921520 3.915466 34 H 1.081284 2.107240 3.397948 3.835451 3.424646 35 H 3.304854 2.190198 1.087991 2.159187 3.326106 36 H 3.480346 4.384794 4.373394 3.696672 2.721351 37 H 5.613949 6.424099 7.244278 7.630384 7.169740 38 H 7.233608 7.850181 8.384250 8.761050 8.457464 39 H 9.254618 9.701858 9.991522 10.353608 10.198781 40 H 8.352078 8.620301 8.295297 8.277959 8.260069 41 H 6.009031 6.441262 6.245602 6.150305 5.955481 42 H 4.295288 5.225983 5.240723 4.222894 2.925972 43 H 4.686739 5.879613 6.282862 5.516956 4.192759 21 22 23 24 25 21 C 0.000000 22 C 1.477112 0.000000 23 C 3.890692 2.425451 0.000000 24 C 3.615615 2.220051 1.365033 0.000000 25 C 4.864326 3.588708 2.538817 1.474650 0.000000 26 C 6.102538 4.727465 3.023698 2.507608 1.399484 27 C 7.282892 5.975787 4.405884 3.776850 2.419844 28 C 7.447023 6.307028 5.210764 4.268872 2.794343 29 C 6.478707 5.512989 4.953116 3.762297 2.420029 30 C 5.120401 4.129060 3.772430 2.484564 1.398672 31 C 8.822739 7.723063 6.620874 5.702630 4.228113 32 H 6.345480 7.345457 9.038542 9.478199 10.914816 33 H 5.019614 6.464656 8.790855 8.617129 9.796417 34 H 2.967436 3.101807 4.347692 4.743148 6.087293 35 H 4.878666 5.311138 6.768933 6.360859 7.075130 36 H 1.084525 2.122999 4.474860 3.902543 4.932127 37 H 4.932306 3.483544 1.079318 2.208323 2.943873 38 H 6.306336 4.852736 2.724593 2.736979 2.160435 39 H 8.228085 6.869689 5.064349 4.650143 3.401928 40 H 6.932394 6.144541 5.893960 4.629208 3.402247 41 H 4.458515 3.726487 4.038312 2.673782 2.143350 42 H 2.763862 4.153885 6.485852 6.210167 7.350838 43 H 3.047254 4.059910 6.029923 6.061318 7.324168 26 27 28 29 30 26 C 0.000000 27 C 1.383273 0.000000 28 C 2.406066 1.398443 0.000000 29 C 2.783605 2.421245 1.397411 0.000000 30 C 2.409152 2.783392 2.405877 1.384193 0.000000 31 C 3.716684 2.452277 1.433770 2.452533 3.717469 32 H 11.923175 13.247868 13.651652 12.790556 11.414514 33 H 11.079681 12.202333 12.188832 11.042332 9.793557 34 H 7.002835 8.282352 8.745660 8.040908 6.715741 35 H 8.161494 9.022686 8.933783 7.959112 6.972857 36 H 6.260939 7.319426 7.295328 6.198308 4.910286 37 H 2.911647 4.246886 5.287996 5.313626 4.314885 38 H 1.083472 2.128396 3.381666 3.866998 3.397446 39 H 2.144336 1.083570 2.155093 3.402880 3.866956 40 H 3.867302 3.403045 2.154078 1.083704 2.145548 41 H 3.386926 3.865739 3.390088 2.143695 1.082399 42 H 8.626994 9.733960 9.742869 8.639821 7.376327 43 H 8.443034 9.643982 9.868420 8.937711 7.629906 31 32 33 34 35 31 C 0.000000 32 H 15.064318 0.000000 33 H 13.477077 4.165055 0.000000 34 H 10.138181 5.617564 6.063228 0.000000 35 H 10.057375 8.166690 7.012826 4.189420 0.000000 36 H 8.609198 6.918767 4.902370 3.976207 5.124115 37 H 6.627272 9.717954 9.762123 5.050321 7.579348 38 H 4.578771 11.762594 11.295649 6.882055 8.502791 39 H 2.673216 14.048814 13.181535 9.054449 9.919404 40 H 2.673787 13.275267 11.220239 8.659270 8.144037 41 H 4.593466 10.801135 8.908460 6.325194 6.323708 42 H 11.044277 5.197387 2.574677 4.781048 6.216689 43 H 11.220468 4.793792 3.548458 4.776051 7.294408 36 37 38 39 40 36 H 0.000000 37 H 5.546283 0.000000 38 H 6.623418 2.244365 0.000000 39 H 8.321980 4.693703 2.450826 0.000000 40 H 6.508200 6.335117 4.950675 4.297742 0.000000 41 H 4.094519 4.788356 4.289624 4.949308 2.475380 42 H 2.503996 7.489926 8.875274 10.708608 8.887835 43 H 3.175639 6.907024 8.506191 10.525088 9.353502 41 42 43 41 H 0.000000 42 H 6.542234 0.000000 43 H 6.981004 1.775084 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3184659 0.0636548 0.0614858 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.0620516213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-78298.chk" B after Tr= -0.012713 0.013985 -0.008316 Rot= 1.000000 -0.000327 0.000120 0.000579 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2648. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1768 1309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2922 1785. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11507793 A.U. after 11 cycles NFock= 11 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 -0.000104197 -0.000007304 -0.000316909 2 9 0.000308589 0.000161832 0.000147213 3 9 0.000303516 0.000447068 -0.000272891 4 8 0.000058813 0.000617348 0.000945121 5 1 0.000258589 -0.000430092 -0.000843090 6 7 -0.000169111 -0.000245112 0.000639586 7 7 0.000135575 0.000015101 -0.000258367 8 7 -0.000362469 0.000177901 0.000939832 9 7 -0.000253867 -0.000254537 -0.000135576 10 7 0.001211192 -0.001957037 -0.004439332 11 6 0.000036395 0.000352292 -0.000393997 12 6 0.000320797 -0.000254818 -0.000578955 13 6 0.000157887 -0.000173574 0.000082705 14 6 -0.000352354 -0.000526942 -0.000155969 15 6 -0.000477753 0.000623187 -0.000366532 16 6 0.000257009 -0.000334942 0.000112885 17 6 -0.000446442 0.000400733 -0.000150714 18 6 0.000239241 -0.000989370 -0.000044512 19 6 0.000192017 0.000877716 -0.000092985 20 6 -0.000703469 -0.000501289 0.000319045 21 6 0.000366996 -0.000180208 0.000151388 22 6 0.000017816 -0.000147581 0.000384267 23 6 0.000367723 0.000146046 -0.000104417 24 6 -0.000034630 0.000298757 0.000048732 25 6 0.000008968 -0.000002123 -0.000013444 26 6 0.000126061 0.000401114 -0.000037077 27 6 0.000203451 0.000220972 -0.000306464 28 6 -0.000112453 0.000063005 0.000307449 29 6 -0.000131270 -0.000485360 -0.000064883 30 6 -0.000014878 -0.000196391 -0.000047550 31 6 -0.001223767 0.002056745 0.004556058 32 1 -0.000006943 -0.000042394 -0.000128512 33 1 -0.000058108 0.000178366 -0.000077324 34 1 -0.000105112 -0.000043863 0.000075708 35 1 -0.000090060 0.000099220 -0.000043200 36 1 0.000009411 0.000176022 0.000096517 37 1 -0.000055381 -0.000064745 0.000105495 38 1 -0.000020884 -0.000184709 -0.000115402 39 1 -0.000056027 0.000043061 0.000163723 40 1 -0.000030505 0.000076365 0.000126555 41 1 0.000049624 -0.000033582 -0.000179600 42 1 -0.000068917 -0.000105103 -0.000031597 43 1 0.000248927 -0.000271777 -0.000002980 ------------------------------------------------------------------- Cartesian Forces: Max 0.004556058 RMS 0.000700312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005000069 RMS 0.000371682 Search for a local minimum. Step number 4 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.44D-05 DEPred=-1.00D-04 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 8.14D-02 DXNew= 2.5227D-01 2.4424D-01 Trust test= 8.40D-01 RLast= 8.14D-02 DXMaxT set to 2.44D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00742 0.01036 0.01070 0.01103 0.01191 Eigenvalues --- 0.01441 0.01591 0.01632 0.01634 0.01641 Eigenvalues --- 0.01717 0.01755 0.01803 0.01883 0.01993 Eigenvalues --- 0.02054 0.02116 0.02121 0.02123 0.02173 Eigenvalues --- 0.02178 0.02208 0.02209 0.02230 0.02235 Eigenvalues --- 0.02240 0.02255 0.02301 0.02398 0.02470 Eigenvalues --- 0.02516 0.02532 0.02571 0.02598 0.02707 Eigenvalues --- 0.02728 0.02931 0.04566 0.05041 0.05466 Eigenvalues --- 0.06500 0.09162 0.09239 0.11447 0.12760 Eigenvalues --- 0.13599 0.15752 0.15915 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16084 Eigenvalues --- 0.16155 0.17422 0.18206 0.20422 0.20653 Eigenvalues --- 0.22012 0.22413 0.23016 0.23147 0.23326 Eigenvalues --- 0.23505 0.23800 0.24222 0.24335 0.24546 Eigenvalues --- 0.24624 0.24984 0.24996 0.25000 0.25000 Eigenvalues --- 0.25387 0.29317 0.30256 0.30421 0.30720 Eigenvalues --- 0.32244 0.33278 0.33408 0.34450 0.34876 Eigenvalues --- 0.35005 0.35218 0.35269 0.35365 0.35400 Eigenvalues --- 0.35453 0.35475 0.35637 0.35691 0.35814 Eigenvalues --- 0.35899 0.35988 0.36054 0.36769 0.40348 Eigenvalues --- 0.40973 0.42125 0.42741 0.45993 0.46087 Eigenvalues --- 0.47030 0.47779 0.48040 0.48448 0.48730 Eigenvalues --- 0.49858 0.51095 0.51738 0.52086 0.53996 Eigenvalues --- 0.55074 0.55292 0.56921 0.58659 0.59938 Eigenvalues --- 0.62264 0.64918 1.60624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.50247324D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07194 0.22343 -0.29537 Iteration 1 RMS(Cart)= 0.00966459 RMS(Int)= 0.00003213 Iteration 2 RMS(Cart)= 0.00005471 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29616 -0.00007 -0.00007 -0.00015 -0.00022 3.29593 R2 3.24118 0.00016 -0.00024 0.00043 0.00019 3.24137 R3 2.54001 -0.00037 0.00072 -0.00058 0.00014 2.54016 R4 2.55695 0.00047 -0.00058 0.00062 0.00005 2.55700 R5 1.85255 0.00096 -0.00044 0.00122 0.00077 1.85333 R6 2.60925 -0.00028 -0.00021 -0.00034 -0.00056 2.60870 R7 2.55840 -0.00047 0.00015 -0.00057 -0.00042 2.55798 R8 2.49633 -0.00038 0.00050 -0.00066 -0.00016 2.49617 R9 2.56018 0.00026 -0.00048 0.00034 -0.00015 2.56003 R10 2.49272 0.00020 0.00001 0.00019 0.00021 2.49293 R11 2.53179 0.00035 -0.00045 0.00057 0.00012 2.53192 R12 2.74770 -0.00017 0.00060 -0.00080 -0.00020 2.74749 R13 2.45520 -0.00026 0.00025 -0.00033 -0.00008 2.45512 R14 2.60386 -0.00040 0.00003 -0.00067 -0.00064 2.60322 R15 2.19090 -0.00500 0.00121 -0.00298 -0.00177 2.18913 R16 2.04163 0.00012 -0.00013 0.00026 0.00012 2.04175 R17 2.04031 0.00012 -0.00008 0.00022 0.00014 2.04045 R18 2.86487 0.00009 0.00002 -0.00002 -0.00000 2.86486 R19 2.05138 -0.00012 0.00001 -0.00020 -0.00018 2.05120 R20 2.06446 0.00033 -0.00020 0.00071 0.00051 2.06497 R21 2.94591 0.00060 0.00058 0.00215 0.00273 2.94863 R22 2.77892 0.00009 -0.00048 0.00004 -0.00043 2.77849 R23 2.80249 -0.00004 -0.00066 0.00009 -0.00057 2.80192 R24 2.78247 0.00034 -0.00124 0.00112 -0.00012 2.78235 R25 2.97893 0.00025 0.00057 0.00066 0.00123 2.98015 R26 2.53836 0.00012 -0.00006 0.00014 0.00008 2.53844 R27 2.04333 0.00007 -0.00010 0.00017 0.00007 2.04340 R28 2.74217 -0.00043 -0.00045 -0.00083 -0.00129 2.74089 R29 2.53993 0.00010 0.00090 -0.00006 0.00085 2.54078 R30 2.05600 0.00012 -0.00007 0.00025 0.00017 2.05618 R31 2.51193 0.00009 0.00097 -0.00005 0.00093 2.51286 R32 2.79134 -0.00001 -0.00007 0.00000 -0.00006 2.79127 R33 2.04946 0.00017 -0.00013 0.00037 0.00024 2.04970 R34 2.57954 0.00004 0.00006 0.00007 0.00012 2.57966 R35 2.03962 0.00012 -0.00014 0.00027 0.00013 2.03974 R36 2.78668 -0.00005 0.00010 -0.00010 0.00000 2.78668 R37 2.64464 -0.00022 0.00016 -0.00038 -0.00022 2.64442 R38 2.64311 -0.00029 0.00000 -0.00050 -0.00050 2.64261 R39 2.61401 0.00015 0.00004 0.00024 0.00028 2.61429 R40 2.04747 0.00020 -0.00021 0.00046 0.00025 2.04771 R41 2.64267 -0.00016 0.00004 -0.00029 -0.00025 2.64242 R42 2.04765 0.00011 -0.00013 0.00025 0.00012 2.04777 R43 2.64072 -0.00012 0.00004 -0.00020 -0.00016 2.64056 R44 2.70943 0.00014 -0.00013 0.00028 0.00016 2.70959 R45 2.61574 0.00020 0.00005 0.00033 0.00038 2.61613 R46 2.04790 0.00009 -0.00015 0.00021 0.00006 2.04797 R47 2.04544 0.00013 -0.00008 0.00028 0.00020 2.04564 A1 1.55386 -0.00026 0.00003 -0.00069 -0.00067 1.55319 A2 1.87002 0.00031 -0.00017 0.00095 0.00078 1.87080 A3 1.79563 0.00031 -0.00091 0.00063 -0.00028 1.79535 A4 1.79527 0.00014 -0.00032 0.00022 -0.00010 1.79517 A5 1.90796 -0.00039 0.00020 -0.00044 -0.00025 1.90772 A6 2.09451 0.00056 0.00091 -0.00013 0.00078 2.09530 A7 2.28056 -0.00017 -0.00112 0.00058 -0.00053 2.28003 A8 1.95499 0.00014 -0.00025 0.00029 0.00004 1.95503 A9 1.99914 -0.00015 0.00062 -0.00033 0.00029 1.99943 A10 2.15884 0.00001 -0.00022 -0.00015 -0.00036 2.15848 A11 2.12521 0.00014 -0.00040 0.00048 0.00008 2.12528 A12 1.92673 0.00008 0.00041 -0.00007 0.00034 1.92707 A13 2.21205 -0.00013 -0.00014 -0.00051 -0.00066 2.21139 A14 2.14440 0.00005 -0.00026 0.00058 0.00032 2.14473 A15 1.93344 0.00018 0.00108 -0.00090 0.00017 1.93361 A16 1.88829 -0.00020 -0.00149 0.00092 -0.00056 1.88773 A17 1.90128 0.00001 0.00135 -0.00144 -0.00010 1.90118 A18 1.95957 -0.00006 -0.00109 0.00086 -0.00023 1.95934 A19 1.87505 0.00003 0.00055 0.00001 0.00056 1.87561 A20 1.90546 0.00005 -0.00032 0.00049 0.00017 1.90563 A21 1.97244 -0.00017 0.00156 -0.00215 -0.00059 1.97185 A22 2.00858 0.00000 0.00035 -0.00001 0.00033 2.00891 A23 2.00279 0.00014 -0.00033 0.00048 0.00015 2.00294 A24 2.12767 0.00025 -0.00208 0.00354 0.00146 2.12913 A25 2.10571 -0.00008 -0.00052 -0.00052 -0.00104 2.10467 A26 2.03981 -0.00025 0.00059 -0.00201 -0.00143 2.03838 A27 2.15036 0.00034 -0.00151 0.00381 0.00231 2.15266 A28 1.93950 -0.00003 0.00039 0.00020 0.00058 1.94008 A29 2.08251 -0.00005 -0.00010 -0.00070 -0.00080 2.08171 A30 2.10244 0.00008 0.00059 -0.00112 -0.00053 2.10192 A31 2.10298 -0.00011 -0.00048 0.00000 -0.00048 2.10250 A32 2.07994 0.00012 0.00020 0.00032 0.00053 2.08047 A33 2.10020 -0.00001 0.00028 -0.00034 -0.00006 2.10014 A34 2.10978 0.00000 -0.00045 -0.00008 -0.00054 2.10924 A35 2.07364 -0.00007 -0.00004 -0.00042 -0.00045 2.07319 A36 2.08406 0.00006 0.00057 0.00014 0.00071 2.08477 A37 2.01709 0.00040 0.00095 0.00132 0.00227 2.01936 A38 2.06854 -0.00018 -0.00027 -0.00060 -0.00087 2.06767 A39 2.17929 -0.00021 -0.00040 -0.00079 -0.00119 2.17809 A40 2.15305 -0.00048 -0.00208 -0.00088 -0.00296 2.15008 A41 2.05885 0.00038 -0.00116 0.00169 0.00053 2.05938 A42 2.12365 -0.00058 -0.00019 -0.00202 -0.00221 2.12143 A43 2.09023 0.00021 0.00134 0.00073 0.00207 2.09230 A44 2.18778 -0.00025 -0.00004 0.00042 0.00038 2.18817 A45 2.02778 0.00025 -0.00031 0.00073 0.00042 2.02820 A46 2.15260 -0.00018 -0.00036 -0.00049 -0.00085 2.15175 A47 1.93476 0.00010 -0.00044 -0.00042 -0.00087 1.93389 A48 1.93761 -0.00001 0.00058 -0.00060 -0.00003 1.93758 A49 1.98845 0.00016 0.00008 0.00048 0.00055 1.98900 A50 2.19564 0.00010 -0.00026 0.00044 0.00018 2.19581 A51 2.09884 -0.00026 0.00016 -0.00084 -0.00068 2.09815 A52 1.93365 0.00014 -0.00000 0.00061 0.00061 1.93425 A53 2.10062 -0.00001 -0.00045 0.00001 -0.00045 2.10018 A54 2.24890 -0.00012 0.00045 -0.00059 -0.00014 2.24875 A55 1.99372 -0.00017 0.00011 -0.00057 -0.00046 1.99326 A56 2.07760 -0.00010 0.00011 -0.00032 -0.00021 2.07740 A57 2.21186 0.00027 -0.00022 0.00089 0.00066 2.21252 A58 2.12010 0.00022 -0.00021 0.00072 0.00051 2.12061 A59 2.08870 -0.00010 0.00010 -0.00030 -0.00020 2.08851 A60 2.07438 -0.00012 0.00011 -0.00042 -0.00031 2.07407 A61 2.10870 0.00008 -0.00007 0.00027 0.00020 2.10890 A62 2.10153 -0.00012 0.00023 -0.00053 -0.00031 2.10123 A63 2.07294 0.00004 -0.00015 0.00027 0.00011 2.07306 A64 2.09011 0.00016 -0.00022 0.00052 0.00030 2.09041 A65 2.09892 0.00006 -0.00018 0.00046 0.00028 2.09920 A66 2.09415 -0.00022 0.00040 -0.00098 -0.00058 2.09357 A67 2.09434 -0.00034 0.00045 -0.00112 -0.00067 2.09368 A68 2.09361 0.00017 -0.00015 0.00051 0.00036 2.09397 A69 2.09523 0.00017 -0.00030 0.00061 0.00031 2.09554 A70 2.08999 0.00023 -0.00038 0.00083 0.00045 2.09043 A71 2.09382 -0.00024 0.00046 -0.00102 -0.00056 2.09326 A72 2.09938 0.00001 -0.00007 0.00019 0.00012 2.09949 A73 2.10884 -0.00001 0.00012 -0.00008 0.00004 2.10888 A74 2.07624 -0.00014 0.00031 -0.00069 -0.00038 2.07586 A75 2.09810 0.00015 -0.00043 0.00077 0.00034 2.09844 A76 3.14291 -0.00014 -0.00081 -0.00281 -0.00361 3.13929 A77 3.14189 -0.00000 0.00027 -0.00051 -0.00024 3.14164 D1 0.01338 -0.00013 0.00207 -0.00650 -0.00443 0.00895 D2 3.13021 -0.00008 0.00070 -0.00318 -0.00248 3.12773 D3 -0.01252 0.00013 -0.00190 0.00642 0.00452 -0.00801 D4 3.13525 0.00004 -0.00071 0.00235 0.00164 3.13689 D5 -0.80362 -0.00009 -0.00013 -0.00314 -0.00327 -0.80688 D6 1.75138 0.00012 -0.00112 0.00015 -0.00097 1.75041 D7 2.97194 0.00010 -0.00090 0.00004 -0.00086 2.97107 D8 -0.00819 -0.00003 0.00028 -0.00118 -0.00091 -0.00910 D9 3.13331 0.00001 -0.00051 0.00090 0.00039 3.13370 D10 0.00883 -0.00001 0.00060 -0.00094 -0.00034 0.00849 D11 -3.13311 0.00010 -0.00158 0.00320 0.00162 -3.13149 D12 0.00167 -0.00007 0.00132 -0.00315 -0.00183 -0.00016 D13 3.12679 -0.00006 0.00075 -0.00212 -0.00137 3.12542 D14 0.00415 0.00006 -0.00099 0.00270 0.00172 0.00586 D15 -3.13736 0.00002 -0.00022 0.00066 0.00045 -3.13691 D16 -0.00697 0.00005 -0.00125 0.00267 0.00142 -0.00555 D17 3.13496 -0.00006 0.00082 -0.00128 -0.00045 3.13450 D18 -3.12975 0.00004 -0.00064 0.00151 0.00087 -3.12888 D19 0.01217 -0.00007 0.00144 -0.00244 -0.00100 0.01117 D20 -0.87811 -0.00006 0.00065 0.00405 0.00470 -0.87341 D21 -3.03298 0.00004 0.00231 0.00294 0.00525 -3.02773 D22 1.18075 0.00009 0.00278 0.00264 0.00543 1.18618 D23 2.24299 -0.00005 -0.00003 0.00532 0.00529 2.24827 D24 0.08812 0.00005 0.00163 0.00421 0.00584 0.09395 D25 -1.98134 0.00010 0.00210 0.00391 0.00601 -1.97532 D26 -0.01031 0.00009 -0.00162 0.00467 0.00304 -0.00726 D27 -3.12864 0.00004 -0.00033 0.00153 0.00120 -3.12744 D28 0.00030 0.00001 0.00010 0.00047 0.00057 0.00087 D29 -3.13896 -0.00002 0.00058 -0.00134 -0.00075 -3.13971 D30 1.13224 0.00033 0.00639 0.00287 0.00926 1.14150 D31 -1.37761 0.00021 0.00642 0.00087 0.00729 -1.37032 D32 -2.68482 0.00021 0.00735 -0.00016 0.00719 -2.67763 D33 -3.03769 0.00015 0.00450 0.00401 0.00851 -3.02918 D34 0.73565 0.00003 0.00453 0.00201 0.00653 0.74218 D35 -0.57157 0.00003 0.00546 0.00097 0.00644 -0.56513 D36 -0.94255 0.00020 0.00382 0.00513 0.00895 -0.93360 D37 2.83079 0.00008 0.00385 0.00313 0.00697 2.83776 D38 1.52358 0.00007 0.00478 0.00209 0.00687 1.53045 D39 -0.04382 0.00010 0.00010 0.00042 0.00051 -0.04331 D40 -2.56659 0.00001 0.00088 -0.00314 -0.00226 -2.56884 D41 2.45408 0.00017 0.00044 0.00179 0.00223 2.45631 D42 -0.06869 0.00007 0.00123 -0.00176 -0.00053 -0.06922 D43 0.09967 0.00000 -0.00094 -0.00008 -0.00102 0.09865 D44 2.66552 -0.00001 -0.00029 0.00085 0.00056 2.66608 D45 -2.35557 0.00024 -0.00260 0.00396 0.00136 -2.35420 D46 0.21029 0.00023 -0.00195 0.00489 0.00294 0.21323 D47 -2.88266 -0.00013 0.00157 -0.00109 0.00048 -2.88218 D48 0.27086 -0.00010 0.00139 -0.00011 0.00128 0.27214 D49 -0.28829 0.00010 0.00020 0.00342 0.00362 -0.28467 D50 2.86522 0.00013 0.00003 0.00441 0.00443 2.86965 D51 2.28036 0.00012 0.00183 0.00044 0.00228 2.28264 D52 -0.84931 0.00015 0.00166 0.00143 0.00308 -0.84623 D53 0.08527 0.00000 -0.00066 -0.00245 -0.00311 0.08216 D54 3.07465 -0.00002 -0.00077 0.00026 -0.00051 3.07414 D55 -2.46830 -0.00001 -0.00003 -0.00505 -0.00508 -2.47337 D56 0.52108 -0.00003 -0.00013 -0.00234 -0.00247 0.51861 D57 1.25369 0.00001 -0.00142 -0.00220 -0.00361 1.25008 D58 -2.04012 -0.00001 -0.00152 0.00051 -0.00101 -2.04113 D59 -0.19625 -0.00017 0.00049 -0.00337 -0.00287 -0.19912 D60 -2.55644 -0.00006 0.00053 -0.00119 -0.00066 -2.55710 D61 2.31843 -0.00018 0.00218 -0.00618 -0.00400 2.31444 D62 -0.04175 -0.00007 0.00221 -0.00400 -0.00179 -0.04354 D63 3.13516 0.00006 0.00026 0.00070 0.00096 3.13612 D64 -0.19817 0.00002 0.00073 -0.00150 -0.00078 -0.19895 D65 -0.01850 0.00002 0.00044 -0.00029 0.00015 -0.01835 D66 2.93136 -0.00001 0.00090 -0.00249 -0.00159 2.92978 D67 -2.83059 -0.00000 -0.00082 -0.00326 -0.00409 -2.83467 D68 0.50513 -0.00005 -0.00220 -0.00285 -0.00505 0.50008 D69 0.49876 0.00003 -0.00123 -0.00114 -0.00237 0.49638 D70 -2.44871 -0.00002 -0.00260 -0.00073 -0.00333 -2.45205 D71 -0.27019 0.00004 0.00117 0.00231 0.00347 -0.26671 D72 2.66333 0.00010 0.00268 0.00191 0.00458 2.66791 D73 2.73286 0.00003 -0.00058 0.00264 0.00206 2.73491 D74 -0.25071 -0.00004 -0.00039 -0.00052 -0.00091 -0.25162 D75 -0.12513 0.00003 0.00263 0.00048 0.00312 -0.12202 D76 2.99025 0.00009 0.00118 0.00402 0.00520 2.99545 D77 1.20820 0.00003 0.00267 0.00136 0.00402 1.21223 D78 -1.95960 0.00009 0.00121 0.00489 0.00610 -1.95349 D79 -2.71588 -0.00004 0.00225 -0.00075 0.00149 -2.71439 D80 0.39950 0.00002 0.00079 0.00278 0.00357 0.40308 D81 0.00978 -0.00010 0.00145 -0.00535 -0.00390 0.00588 D82 -3.13435 -0.00008 0.00093 -0.00339 -0.00246 -3.13681 D83 -3.13865 -0.00001 0.00013 -0.00084 -0.00071 -3.13936 D84 0.00039 0.00002 -0.00039 0.00112 0.00073 0.00112 D85 -3.10204 -0.00000 -0.00104 0.00006 -0.00099 -3.10303 D86 0.03957 -0.00000 -0.00106 0.00005 -0.00101 0.03856 D87 0.04221 -0.00003 -0.00050 -0.00199 -0.00249 0.03972 D88 -3.09937 -0.00003 -0.00051 -0.00200 -0.00251 -3.10188 D89 -3.13938 -0.00000 -0.00001 -0.00015 -0.00016 -3.13954 D90 0.00474 -0.00000 -0.00007 -0.00011 -0.00018 0.00457 D91 0.00219 -0.00000 0.00001 -0.00014 -0.00013 0.00206 D92 -3.13686 -0.00000 -0.00005 -0.00010 -0.00015 -3.13702 D93 3.14010 0.00000 -0.00001 0.00012 0.00011 3.14021 D94 -0.00143 0.00001 -0.00003 0.00030 0.00027 -0.00117 D95 -0.00148 0.00000 -0.00002 0.00011 0.00009 -0.00139 D96 3.14018 0.00001 -0.00005 0.00029 0.00024 3.14042 D97 -0.00137 0.00000 0.00001 0.00005 0.00007 -0.00130 D98 -3.14153 0.00000 -0.00002 0.00007 0.00005 -3.14148 D99 3.13773 0.00000 0.00008 0.00001 0.00009 3.13782 D100 -0.00243 0.00000 0.00004 0.00003 0.00007 -0.00236 D101 -0.00020 0.00000 -0.00002 0.00006 0.00004 -0.00016 D102 -3.14095 0.00000 -0.00006 0.00006 0.00000 -3.14095 D103 3.13997 0.00000 0.00001 0.00005 0.00006 3.14003 D104 -0.00079 0.00000 -0.00003 0.00005 0.00002 -0.00076 D105 0.00090 -0.00000 0.00001 -0.00009 -0.00008 0.00082 D106 -3.14118 -0.00000 0.00005 -0.00015 -0.00010 -3.14128 D107 -3.14153 -0.00000 0.00005 -0.00009 -0.00004 -3.14157 D108 -0.00043 -0.00000 0.00009 -0.00015 -0.00006 -0.00049 D109 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00003 D110 3.14148 -0.00000 0.00004 -0.00018 -0.00014 3.14134 D111 -3.14115 0.00000 -0.00003 0.00006 0.00004 -3.14112 D112 0.00038 -0.00000 0.00000 -0.00012 -0.00012 0.00026 Item Value Threshold Converged? Maximum Force 0.005000 0.000002 NO RMS Force 0.000372 0.000001 NO Maximum Displacement 0.060280 0.000006 NO RMS Displacement 0.009665 0.000004 NO Predicted change in Energy=-2.253612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674528 5.300832 7.288629 2 9 0 -1.143245 7.901715 3.765418 3 9 0 3.809311 9.716176 3.889204 4 8 0 3.131112 5.685602 4.876393 5 1 0 3.386679 5.427138 3.965498 6 7 0 5.372380 7.365257 0.983033 7 7 0 4.534902 5.977208 2.541526 8 7 0 5.015620 7.102540 3.122713 9 7 0 2.004642 7.553765 8.465787 10 7 0 -0.402102 9.349623 15.461495 11 6 0 4.768452 6.185922 1.260050 12 6 0 5.505005 7.915305 2.176633 13 6 0 4.925321 7.273387 4.563725 14 6 0 3.515946 6.999830 5.050701 15 6 0 2.371520 8.049990 4.901897 16 6 0 1.031057 7.530711 4.538650 17 6 0 0.072679 8.364937 4.102773 18 6 0 0.265964 9.797467 4.221936 19 6 0 1.542785 10.217840 4.194479 20 6 0 2.580869 9.404062 4.362919 21 6 0 3.013426 7.630759 6.280020 22 6 0 2.261201 6.942238 7.348596 23 6 0 1.044416 5.500317 8.871434 24 6 0 1.312457 6.751762 9.346330 25 6 0 0.938141 7.294193 10.665515 26 6 0 0.275119 6.510881 11.616858 27 6 0 -0.071678 7.034729 12.849405 28 6 0 0.243775 8.362716 13.153068 29 6 0 0.907221 9.154947 12.212468 30 6 0 1.248711 8.620461 10.981915 31 6 0 -0.112902 8.909896 14.429514 32 1 0 4.493863 5.461966 0.506488 33 1 0 5.938277 8.879109 2.398519 34 1 0 0.829725 6.473147 4.640008 35 1 0 -0.584690 10.413794 4.505577 36 1 0 3.615633 8.436614 6.685505 37 1 0 0.520934 4.690141 9.355846 38 1 0 0.025999 5.478867 11.399873 39 1 0 -0.584892 6.420008 13.579464 40 1 0 1.151775 10.184047 12.448333 41 1 0 1.762569 9.227582 10.247630 42 1 0 5.256583 8.278095 4.806675 43 1 0 5.585913 6.550421 5.048501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.207442 0.000000 3 F 5.967298 5.275927 0.000000 4 O 2.844040 4.941209 4.204761 0.000000 5 H 3.740402 5.165634 4.310485 0.980738 0.000000 6 N 7.595821 7.105127 4.051646 4.796121 4.073624 7 N 5.583386 6.119068 4.040123 2.739938 1.910154 8 N 5.635947 6.243667 2.978889 2.938448 2.484091 9 N 2.563276 5.667781 5.373822 4.200324 5.165769 10 N 9.354189 11.808638 12.320238 11.745341 12.723941 11 C 6.833704 6.645975 4.505008 4.001142 3.131214 12 C 6.902211 6.835470 3.008556 4.230324 3.725361 13 C 4.678005 6.153014 2.769056 2.416197 2.476678 14 C 3.359425 4.916647 2.968783 1.380462 1.915134 15 C 3.706772 3.696910 2.422594 2.483538 2.964244 16 C 3.598444 2.337332 3.593985 2.815799 3.209747 17 C 4.701525 1.344193 3.979180 4.139001 4.430812 18 C 5.622133 2.405859 3.559863 5.054188 5.376281 19 C 5.811032 3.572575 2.341366 4.850666 5.138404 20 C 5.120325 4.059936 1.353104 3.793858 4.077155 21 C 2.870279 4.865651 3.270840 2.401593 3.217494 22 C 1.744132 5.034880 4.696676 2.906487 3.873962 23 C 1.715257 6.051774 7.088069 4.510985 5.436888 24 C 2.543704 6.204792 6.693449 4.942120 5.916957 25 C 3.989877 7.232744 7.747774 6.396141 7.373700 26 C 4.707031 8.098845 9.081909 7.366930 8.330643 27 C 6.080943 9.187967 10.126076 8.697524 9.667905 28 C 6.768592 9.500754 10.018187 9.165534 10.144304 29 C 6.299774 8.782235 8.832543 8.414276 9.383857 30 C 4.984137 7.636483 7.619961 7.030948 7.999895 31 C 8.198322 10.761086 11.275281 10.591592 11.570319 32 H 7.346567 6.953416 5.478110 4.582922 3.632055 33 H 7.409237 7.278164 2.730444 4.921232 4.569703 34 H 3.017153 2.588112 4.467536 2.443867 2.843785 35 H 6.244344 2.677753 4.491528 6.024988 6.397671 36 H 3.736947 5.608916 3.081248 3.328019 4.062979 37 H 2.444814 6.658573 8.121492 5.279155 6.149107 38 H 4.433021 8.094580 9.416919 7.227742 8.158846 39 H 6.777326 9.940962 11.138890 9.491654 10.449283 40 H 7.123315 9.266562 8.974413 9.027074 9.979052 41 H 4.917602 7.226393 6.697571 6.577897 7.519727 42 H 5.277812 6.494896 2.237057 3.353134 3.511705 43 H 4.677454 6.982398 3.810812 2.608368 2.696533 6 7 8 9 10 6 N 0.000000 7 N 2.248767 0.000000 8 N 2.185070 1.354711 0.000000 9 N 8.207850 6.632090 6.149637 0.000000 10 N 15.713313 14.236319 13.661867 7.612979 0.000000 11 C 1.353625 1.319199 2.090645 7.837875 15.441006 12 C 1.320918 2.197832 1.339833 7.206713 14.609542 13 C 3.609662 2.433475 1.453911 4.882117 12.306647 14 C 4.486180 2.894821 2.444731 3.775407 11.369136 15 C 4.983123 3.814184 3.324819 3.616926 10.994868 16 C 5.613988 4.321897 4.250288 4.046086 11.165614 17 C 6.230487 5.296241 5.194885 4.840080 11.411204 18 C 6.517792 5.970091 5.570471 5.105631 11.268299 19 C 5.754686 5.446831 4.786894 5.055164 11.466562 20 C 4.834552 4.345002 3.572552 4.537528 11.492583 21 C 5.804586 4.361817 3.775762 2.408559 9.945844 22 C 7.097801 5.404528 5.046841 1.299194 8.871742 23 C 9.188914 7.244215 7.168359 2.302875 7.767785 24 C 9.316872 7.568979 7.250508 1.377565 6.861766 25 C 10.649788 8.981667 8.576504 2.458374 5.387250 26 C 11.823294 10.039532 9.745405 3.742740 4.826833 27 C 13.059778 11.339810 10.976963 4.878176 3.505842 28 C 13.244141 11.692273 11.178845 5.072047 2.592291 29 C 12.216417 10.806720 10.184054 4.219684 3.508333 30 C 10.888426 9.435359 8.846510 2.835519 4.829441 31 C 14.604180 13.096831 12.546394 6.472180 1.158439 32 H 2.149746 2.099652 3.131829 8.597808 16.209151 33 H 2.148392 3.226599 2.128838 7.351311 14.528012 34 H 5.899580 4.286947 4.496670 4.145450 11.264817 35 H 7.562312 7.053439 6.651329 5.528804 11.008994 36 H 6.062355 4.905741 4.053788 2.558148 9.695039 37 H 10.039760 8.012705 8.054429 3.345734 7.735742 38 H 11.859713 9.952329 9.800204 4.102326 5.626970 39 H 13.966126 12.175567 11.881718 5.843011 3.486846 40 H 12.538429 11.282193 10.554249 4.848344 3.491409 41 H 10.115916 8.811062 8.115577 2.456670 5.646687 42 H 3.932801 3.308445 2.067781 4.948623 12.111732 43 H 4.151817 2.778151 2.082961 5.050748 12.333787 11 12 13 14 15 11 C 0.000000 12 C 2.091268 0.000000 13 C 3.481589 2.538956 0.000000 14 C 4.074341 3.613131 1.516020 0.000000 15 C 4.741633 4.154989 2.690608 1.560350 0.000000 16 C 5.150320 5.073780 3.902837 2.592047 1.482714 17 C 5.905884 5.781206 4.995207 3.823372 2.454070 18 C 6.487559 5.930712 5.310122 4.367609 2.819465 19 C 5.939037 5.007250 4.499743 3.870667 2.426276 20 C 4.976921 3.942945 3.174359 2.669783 1.472356 21 C 5.510695 4.809024 2.593978 1.470313 1.577029 22 C 6.627874 6.182097 3.868165 2.618783 2.688052 23 C 8.501274 8.399368 6.063131 4.791138 4.900945 24 C 8.812038 8.386647 6.016493 4.834184 4.749737 25 C 10.215788 9.659355 7.289024 6.185294 5.987078 26 C 11.294207 10.883104 8.482481 7.338696 7.201004 27 C 12.588108 12.074057 9.678814 8.584407 8.376327 28 C 12.909493 12.180429 9.842780 8.843807 8.526836 29 C 11.986645 11.108299 8.842435 7.920914 7.537211 30 C 10.622156 9.805420 7.518326 6.553327 6.209086 31 C 14.306726 13.516034 11.198019 10.236162 9.883687 32 H 1.080448 3.135390 4.464144 4.896042 5.524657 33 H 3.149264 1.079757 2.879677 4.053819 4.435775 34 H 5.198094 5.477799 4.173741 2.768005 2.220845 35 H 7.554103 6.982177 6.342377 5.363537 3.805760 36 H 5.985831 4.916443 2.751423 2.178731 2.208744 37 H 9.263946 9.315780 7.002586 5.730536 5.878003 38 H 11.216362 11.001085 8.599800 7.403042 7.371284 39 H 13.434324 13.013351 10.600672 9.481185 9.311143 40 H 12.419462 11.384447 9.212960 8.393659 7.936667 41 H 9.953072 8.992713 6.791808 5.919906 5.507668 42 H 4.146566 2.666543 1.085448 2.173321 2.895633 43 H 3.892745 3.180736 1.092736 2.118192 3.550004 16 17 18 19 20 16 C 0.000000 17 C 1.343283 0.000000 18 C 2.413267 1.450415 0.000000 19 C 2.756988 2.367039 1.344522 0.000000 20 C 2.437671 2.727356 2.352323 1.329746 0.000000 21 C 2.640486 3.731945 4.059419 3.633904 2.647071 22 C 3.123356 4.165221 4.680737 4.603710 3.882915 23 C 4.784945 5.647162 6.378818 6.661629 6.158459 24 C 4.878498 5.624436 6.052345 6.213560 5.786013 25 C 6.132133 6.705602 6.945352 7.126543 6.846372 26 C 7.191143 7.742091 8.092379 8.392868 8.142887 27 C 8.398254 8.848382 9.065315 9.361967 9.201640 28 C 8.690239 9.051913 9.045669 9.240414 9.154951 29 C 7.844805 8.190709 8.041930 8.113065 8.029855 30 C 6.538394 6.983619 6.931698 6.979068 6.797042 31 C 10.051865 10.342775 10.253095 10.450261 10.432494 32 H 5.703425 6.395887 7.104664 6.702871 5.837100 33 H 5.520792 6.129771 6.028546 4.933358 3.925129 34 H 1.081318 2.107275 3.397604 3.837926 3.425426 35 H 3.305133 2.189110 1.088082 2.159011 3.325758 36 H 3.479896 4.384993 4.375085 3.697928 2.720496 37 H 5.615554 6.426495 7.246159 7.631471 7.168940 38 H 7.231638 7.847244 8.380373 8.756495 8.453001 39 H 9.251015 9.696537 9.984714 10.345458 10.191728 40 H 8.343732 8.609413 8.282977 8.263180 8.247703 41 H 6.000579 6.431108 6.234868 6.137553 5.943954 42 H 4.299475 5.232196 5.249446 4.234346 2.936693 43 H 4.686964 5.880699 6.287160 5.525052 4.200427 21 22 23 24 25 21 C 0.000000 22 C 1.477078 0.000000 23 C 3.889886 2.424611 0.000000 24 C 3.614996 2.219761 1.365097 0.000000 25 C 4.863400 3.588358 2.539294 1.474650 0.000000 26 C 6.101992 4.727436 3.024965 2.507866 1.399368 27 C 7.282166 5.975766 4.407305 3.777225 2.420006 28 C 7.446176 6.307112 5.212173 4.269486 2.794961 29 C 6.477128 5.512403 4.953550 3.762214 2.420005 30 C 5.118745 4.128265 3.772422 2.484197 1.398409 31 C 8.821812 7.723175 6.622452 5.703327 4.228815 32 H 6.342636 7.347818 9.048341 9.483024 10.918152 33 H 5.017886 6.463407 8.790037 8.613705 9.790636 34 H 2.966186 3.099294 4.347121 4.739212 6.082155 35 H 4.882660 5.313526 6.771776 6.359445 7.070769 36 H 1.084654 2.123048 4.473397 3.901710 4.930980 37 H 4.931578 3.482747 1.079386 2.208366 2.944551 38 H 6.306207 4.852878 2.725919 2.737201 2.160252 39 H 8.227740 6.869985 5.066165 4.650743 3.402195 40 H 6.930593 6.143897 5.894325 4.629128 3.402255 41 H 4.456055 3.725028 4.037595 2.672944 2.142966 42 H 2.760713 4.149480 6.479249 6.204377 7.344590 43 H 3.049829 4.061732 6.028493 6.064182 7.328426 26 27 28 29 30 26 C 0.000000 27 C 1.383422 0.000000 28 C 2.406287 1.398310 0.000000 29 C 2.783054 2.420590 1.397326 0.000000 30 C 2.408602 2.783072 2.406291 1.384396 0.000000 31 C 3.717104 2.452487 1.433854 2.452752 3.718024 32 H 11.930564 13.253881 13.653337 12.787966 11.412347 33 H 11.075091 12.195996 12.180080 11.031827 9.784356 34 H 6.998961 8.277808 8.739909 8.033692 6.708673 35 H 8.157348 9.016692 8.925939 7.950262 6.965655 36 H 6.259850 7.318142 7.294125 6.196678 4.908692 37 H 2.913364 4.248909 5.289945 5.314508 4.315225 38 H 1.083603 2.128706 3.381967 3.866578 3.396957 39 H 2.144691 1.083631 2.154673 3.402201 3.866698 40 H 3.866786 3.402338 2.153686 1.083738 2.145829 41 H 3.386408 3.865527 3.390619 2.144174 1.082506 42 H 8.620709 9.727375 9.736410 8.633167 7.369792 43 H 8.446859 9.648678 9.874557 8.944056 7.635561 31 32 33 34 35 31 C 0.000000 32 H 15.065230 0.000000 33 H 13.467092 4.164491 0.000000 34 H 10.132163 5.615548 6.075380 0.000000 35 H 10.048324 8.142789 7.024532 4.188954 0.000000 36 H 8.607882 6.913760 4.895787 3.974990 5.128746 37 H 6.629493 9.730932 9.762145 5.051099 7.583385 38 H 4.579298 11.774036 11.293407 6.879705 8.500456 39 H 2.672994 14.057536 13.176208 9.050848 9.913918 40 H 2.673564 13.269336 11.207687 8.651269 8.133602 41 H 4.594177 10.794892 8.897557 6.316846 6.315687 42 H 11.037643 5.196532 2.573935 4.783585 6.226743 43 H 11.227066 4.796581 3.545329 4.774324 7.300463 36 37 38 39 40 36 H 0.000000 37 H 5.544722 0.000000 38 H 6.622612 2.246128 0.000000 39 H 8.320924 4.696194 2.451439 0.000000 40 H 6.506482 6.335964 4.950289 4.296913 0.000000 41 H 4.092458 4.788038 4.289079 4.949158 2.476083 42 H 2.499569 7.482963 8.869325 10.702202 8.881275 43 H 3.181118 6.904193 8.508866 10.529633 9.360681 41 42 43 41 H 0.000000 42 H 6.535568 0.000000 43 H 6.986852 1.775330 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3184814 0.0636840 0.0615337 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.1621553069 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-78298.chk" B after Tr= 0.009393 -0.005192 0.003492 Rot= 1.000000 0.000105 -0.000004 -0.000342 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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 3.44D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2769 1328. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3237 1792. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11510316 A.U. after 11 cycles NFock= 11 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 0.000230949 0.000002175 0.000033707 2 9 0.000322766 0.000164858 0.000086184 3 9 0.000487748 -0.000051017 -0.000083746 4 8 0.000080593 0.000262937 0.000332793 5 1 0.000050017 -0.000039347 -0.000479249 6 7 -0.000206164 -0.000143502 0.000692128 7 7 -0.000130501 0.000023840 -0.000136818 8 7 -0.000121431 0.000154308 0.000640977 9 7 -0.000005133 -0.000216293 -0.000184381 10 7 0.000721571 -0.000968779 -0.002448595 11 6 0.000114230 -0.000082257 -0.000346361 12 6 0.000215831 0.000054358 -0.000508076 13 6 0.000036486 -0.000044353 -0.000229662 14 6 -0.000126612 -0.000205442 0.000077337 15 6 -0.000200031 0.000421502 -0.000269551 16 6 0.000315840 -0.000277255 0.000077277 17 6 -0.000549607 0.000192742 -0.000130849 18 6 0.000212333 -0.000626928 0.000063506 19 6 0.000121806 0.000517734 -0.000094965 20 6 -0.000514004 -0.000347233 0.000173233 21 6 0.000112201 -0.000139439 0.000091455 22 6 -0.000150724 0.000128331 0.000131396 23 6 -0.000099158 0.000085880 -0.000097820 24 6 0.000058315 0.000018096 0.000114133 25 6 -0.000008412 -0.000107133 0.000006139 26 6 0.000030117 0.000233924 0.000065420 27 6 0.000128355 0.000033576 -0.000260847 28 6 0.000019883 0.000202232 0.000124840 29 6 -0.000052555 -0.000361048 -0.000165061 30 6 0.000017508 0.000089201 0.000058961 31 6 -0.000794639 0.000913586 0.002559401 32 1 -0.000007651 -0.000040901 -0.000070664 33 1 -0.000046466 0.000127206 -0.000019781 34 1 -0.000071626 -0.000013509 0.000048725 35 1 -0.000090865 0.000056292 -0.000037356 36 1 0.000014950 0.000063876 0.000038558 37 1 -0.000069955 -0.000017819 0.000095677 38 1 -0.000023107 -0.000110676 -0.000068973 39 1 -0.000039250 0.000008918 0.000093384 40 1 -0.000006273 0.000070085 0.000068953 41 1 0.000021258 -0.000029264 -0.000081126 42 1 -0.000055707 0.000111268 -0.000010197 43 1 0.000057118 -0.000114731 0.000049895 ------------------------------------------------------------------- Cartesian Forces: Max 0.002559401 RMS 0.000400188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002729185 RMS 0.000211433 Search for a local minimum. Step number 5 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.52D-05 DEPred=-2.25D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 4.1077D-01 1.0690D-01 Trust test= 1.12D+00 RLast= 3.56D-02 DXMaxT set to 2.44D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00532 0.01035 0.01063 0.01102 0.01176 Eigenvalues --- 0.01441 0.01578 0.01632 0.01639 0.01677 Eigenvalues --- 0.01701 0.01797 0.01803 0.01876 0.01988 Eigenvalues --- 0.02079 0.02115 0.02123 0.02150 0.02173 Eigenvalues --- 0.02178 0.02208 0.02209 0.02230 0.02235 Eigenvalues --- 0.02240 0.02271 0.02354 0.02398 0.02497 Eigenvalues --- 0.02513 0.02563 0.02572 0.02591 0.02714 Eigenvalues --- 0.02912 0.03244 0.04561 0.05353 0.05612 Eigenvalues --- 0.06507 0.09157 0.09274 0.11089 0.12580 Eigenvalues --- 0.13163 0.15759 0.15972 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16029 Eigenvalues --- 0.16177 0.17562 0.17935 0.20250 0.20727 Eigenvalues --- 0.21997 0.22531 0.22953 0.23148 0.23399 Eigenvalues --- 0.23615 0.23959 0.24175 0.24486 0.24564 Eigenvalues --- 0.24880 0.24980 0.24997 0.24999 0.25000 Eigenvalues --- 0.29314 0.29801 0.30405 0.30502 0.31193 Eigenvalues --- 0.32631 0.33235 0.33409 0.34399 0.34922 Eigenvalues --- 0.34996 0.35238 0.35273 0.35357 0.35431 Eigenvalues --- 0.35470 0.35477 0.35600 0.35651 0.35797 Eigenvalues --- 0.35920 0.35988 0.36025 0.38577 0.40346 Eigenvalues --- 0.41734 0.42118 0.42744 0.45990 0.46110 Eigenvalues --- 0.47044 0.47787 0.48027 0.48454 0.48921 Eigenvalues --- 0.50005 0.51054 0.51528 0.52135 0.54140 Eigenvalues --- 0.54949 0.55569 0.57051 0.58663 0.60082 Eigenvalues --- 0.62346 0.64962 1.30087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.28367295D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64700 -0.08544 -0.09889 -0.46267 Iteration 1 RMS(Cart)= 0.01105127 RMS(Int)= 0.00002440 Iteration 2 RMS(Cart)= 0.00004998 RMS(Int)= 0.00000471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29593 -0.00003 -0.00032 -0.00009 -0.00041 3.29552 R2 3.24137 0.00009 -0.00030 0.00054 0.00024 3.24161 R3 2.54016 -0.00037 0.00151 -0.00133 0.00018 2.54033 R4 2.55700 0.00046 -0.00117 0.00149 0.00032 2.55732 R5 1.85333 0.00047 -0.00036 0.00135 0.00099 1.85431 R6 2.60870 -0.00023 -0.00084 -0.00036 -0.00119 2.60750 R7 2.55798 -0.00019 0.00003 -0.00051 -0.00048 2.55750 R8 2.49617 -0.00029 0.00065 -0.00073 -0.00009 2.49609 R9 2.56003 0.00029 -0.00130 0.00143 0.00013 2.56016 R10 2.49293 0.00005 0.00019 0.00003 0.00022 2.49315 R11 2.53192 0.00022 -0.00069 0.00071 0.00002 2.53194 R12 2.74749 -0.00027 0.00067 -0.00135 -0.00068 2.74681 R13 2.45512 -0.00022 0.00041 -0.00061 -0.00020 2.45492 R14 2.60322 -0.00005 -0.00059 0.00002 -0.00057 2.60265 R15 2.18913 -0.00273 0.00068 -0.00312 -0.00244 2.18669 R16 2.04175 0.00008 -0.00017 0.00042 0.00025 2.04200 R17 2.04045 0.00009 -0.00007 0.00037 0.00029 2.04074 R18 2.86486 -0.00015 -0.00016 -0.00052 -0.00068 2.86419 R19 2.05120 0.00008 -0.00001 0.00004 0.00004 2.05123 R20 2.06497 0.00013 0.00005 0.00057 0.00062 2.06559 R21 2.94863 -0.00020 0.00360 -0.00100 0.00261 2.95124 R22 2.77849 0.00010 -0.00117 0.00039 -0.00079 2.77770 R23 2.80192 -0.00011 -0.00169 0.00018 -0.00152 2.80041 R24 2.78235 -0.00023 -0.00246 0.00075 -0.00171 2.78064 R25 2.98015 0.00018 0.00206 0.00076 0.00282 2.98297 R26 2.53844 0.00016 -0.00006 0.00039 0.00032 2.53876 R27 2.04340 0.00003 -0.00014 0.00021 0.00007 2.04347 R28 2.74089 -0.00020 -0.00196 -0.00031 -0.00226 2.73863 R29 2.54078 0.00015 0.00244 -0.00054 0.00190 2.54268 R30 2.05618 0.00009 0.00000 0.00037 0.00037 2.05655 R31 2.51286 0.00004 0.00265 -0.00082 0.00184 2.51469 R32 2.79127 0.00005 -0.00018 0.00024 0.00006 2.79133 R33 2.04970 0.00007 -0.00003 0.00031 0.00028 2.04998 R34 2.57966 -0.00004 0.00023 -0.00016 0.00007 2.57973 R35 2.03974 0.00009 -0.00016 0.00042 0.00025 2.04000 R36 2.78668 -0.00006 0.00021 -0.00029 -0.00008 2.78661 R37 2.64442 -0.00011 0.00010 -0.00040 -0.00030 2.64412 R38 2.64261 -0.00004 -0.00049 -0.00001 -0.00050 2.64211 R39 2.61429 -0.00004 0.00037 -0.00021 0.00016 2.61445 R40 2.04771 0.00012 -0.00018 0.00056 0.00038 2.04809 R41 2.64242 -0.00003 -0.00018 -0.00005 -0.00023 2.64220 R42 2.04777 0.00008 -0.00016 0.00035 0.00019 2.04796 R43 2.64056 -0.00004 -0.00006 -0.00011 -0.00018 2.64038 R44 2.70959 0.00010 -0.00010 0.00037 0.00027 2.70986 R45 2.61613 -0.00002 0.00048 -0.00016 0.00033 2.61646 R46 2.04797 0.00008 -0.00023 0.00038 0.00015 2.04812 R47 2.04564 0.00005 0.00004 0.00019 0.00024 2.04588 A1 1.55319 0.00000 -0.00067 0.00034 -0.00034 1.55285 A2 1.87080 -0.00011 -0.00016 -0.00023 -0.00039 1.87042 A3 1.79535 0.00042 -0.00237 0.00329 0.00093 1.79628 A4 1.79517 0.00011 -0.00135 0.00180 0.00045 1.79562 A5 1.90772 -0.00015 0.00065 -0.00076 -0.00011 1.90761 A6 2.09530 0.00001 0.00107 -0.00054 0.00053 2.09583 A7 2.28003 0.00014 -0.00172 0.00130 -0.00042 2.27961 A8 1.95503 0.00013 -0.00048 0.00077 0.00029 1.95532 A9 1.99943 -0.00025 0.00206 -0.00286 -0.00080 1.99863 A10 2.15848 0.00010 -0.00105 0.00122 0.00017 2.15864 A11 2.12528 0.00015 -0.00101 0.00164 0.00063 2.12591 A12 1.92707 -0.00014 0.00101 -0.00146 -0.00046 1.92661 A13 2.21139 0.00004 -0.00096 0.00061 -0.00035 2.21104 A14 2.14473 0.00010 -0.00004 0.00085 0.00080 2.14553 A15 1.93361 -0.00027 0.00136 -0.00303 -0.00168 1.93193 A16 1.88773 0.00009 -0.00114 0.00118 0.00004 1.88777 A17 1.90118 0.00009 0.00067 -0.00023 0.00043 1.90161 A18 1.95934 0.00001 -0.00110 0.00065 -0.00046 1.95888 A19 1.87561 0.00008 0.00066 0.00030 0.00096 1.87657 A20 1.90563 0.00000 -0.00039 0.00115 0.00076 1.90639 A21 1.97185 -0.00000 0.00154 -0.00188 -0.00034 1.97151 A22 2.00891 0.00012 0.00094 -0.00142 -0.00048 2.00843 A23 2.00294 0.00009 -0.00032 0.00275 0.00243 2.00537 A24 2.12913 -0.00021 -0.00269 0.00102 -0.00167 2.12745 A25 2.10467 -0.00005 -0.00050 0.00052 0.00002 2.10469 A26 2.03838 0.00002 -0.00051 -0.00085 -0.00136 2.03702 A27 2.15266 -0.00022 0.00006 -0.00058 -0.00051 2.15215 A28 1.94008 0.00017 0.00130 0.00050 0.00178 1.94186 A29 2.08171 -0.00003 -0.00051 -0.00032 -0.00083 2.08088 A30 2.10192 -0.00009 -0.00033 0.00080 0.00047 2.10239 A31 2.10250 -0.00019 -0.00125 -0.00037 -0.00164 2.10086 A32 2.08047 0.00014 0.00082 0.00052 0.00135 2.08183 A33 2.10014 0.00004 0.00043 -0.00016 0.00027 2.10042 A34 2.10924 0.00006 -0.00144 0.00084 -0.00059 2.10865 A35 2.07319 -0.00003 -0.00053 -0.00011 -0.00064 2.07255 A36 2.08477 -0.00002 0.00182 -0.00072 0.00109 2.08586 A37 2.01936 0.00029 0.00382 0.00073 0.00454 2.02390 A38 2.06767 -0.00015 -0.00138 -0.00028 -0.00167 2.06600 A39 2.17809 -0.00012 -0.00194 0.00007 -0.00189 2.17621 A40 2.15008 -0.00041 -0.00641 -0.00007 -0.00649 2.14359 A41 2.05938 -0.00033 -0.00162 0.00028 -0.00134 2.05804 A42 2.12143 0.00015 -0.00224 0.00010 -0.00215 2.11929 A43 2.09230 0.00018 0.00445 -0.00040 0.00403 2.09633 A44 2.18817 0.00016 0.00039 0.00035 0.00074 2.18891 A45 2.02820 -0.00007 -0.00025 0.00071 0.00046 2.02866 A46 2.15175 0.00018 -0.00145 0.00035 -0.00110 2.15065 A47 1.93389 -0.00010 -0.00162 0.00007 -0.00155 1.93234 A48 1.93758 -0.00006 0.00101 -0.00070 0.00030 1.93789 A49 1.98900 -0.00004 0.00074 -0.00057 0.00017 1.98917 A50 2.19581 0.00008 -0.00035 0.00075 0.00039 2.19621 A51 2.09815 -0.00005 -0.00041 -0.00017 -0.00058 2.09757 A52 1.93425 -0.00005 0.00065 -0.00039 0.00026 1.93451 A53 2.10018 0.00010 -0.00136 0.00118 -0.00018 2.10000 A54 2.24875 -0.00005 0.00071 -0.00079 -0.00008 2.24867 A55 1.99326 -0.00004 -0.00024 -0.00017 -0.00041 1.99285 A56 2.07740 -0.00002 -0.00000 -0.00014 -0.00014 2.07726 A57 2.21252 0.00006 0.00024 0.00031 0.00055 2.21307 A58 2.12061 0.00006 0.00011 0.00033 0.00044 2.12106 A59 2.08851 -0.00003 0.00000 -0.00019 -0.00018 2.08832 A60 2.07407 -0.00003 -0.00011 -0.00015 -0.00026 2.07381 A61 2.10890 0.00003 0.00007 0.00013 0.00019 2.10909 A62 2.10123 -0.00006 0.00014 -0.00052 -0.00038 2.10085 A63 2.07306 0.00003 -0.00021 0.00039 0.00018 2.07324 A64 2.09041 0.00008 -0.00016 0.00053 0.00037 2.09079 A65 2.09920 0.00003 -0.00006 0.00039 0.00033 2.09953 A66 2.09357 -0.00011 0.00022 -0.00092 -0.00070 2.09287 A67 2.09368 -0.00017 0.00024 -0.00108 -0.00083 2.09284 A68 2.09397 0.00003 -0.00000 0.00025 0.00024 2.09421 A69 2.09554 0.00014 -0.00024 0.00083 0.00059 2.09613 A70 2.09043 0.00013 -0.00031 0.00093 0.00062 2.09105 A71 2.09326 -0.00013 0.00035 -0.00105 -0.00070 2.09255 A72 2.09949 -0.00001 -0.00003 0.00012 0.00008 2.09958 A73 2.10888 -0.00005 0.00027 -0.00037 -0.00009 2.10879 A74 2.07586 -0.00005 0.00022 -0.00059 -0.00037 2.07549 A75 2.09844 0.00010 -0.00049 0.00096 0.00047 2.09891 A76 3.13929 0.00017 -0.00158 0.01093 0.00935 3.14864 A77 3.14164 0.00002 -0.00006 0.00086 0.00080 3.14245 D1 0.00895 0.00009 0.00006 0.00179 0.00184 0.01079 D2 3.12773 0.00006 -0.00095 0.00188 0.00093 3.12865 D3 -0.00801 -0.00010 0.00042 -0.00231 -0.00190 -0.00990 D4 3.13689 -0.00003 0.00007 -0.00066 -0.00059 3.13630 D5 -0.80688 0.00002 -0.00468 -0.00023 -0.00491 -0.81180 D6 1.75041 -0.00019 -0.00594 -0.00326 -0.00920 1.74121 D7 2.97107 -0.00001 -0.00546 -0.00228 -0.00774 2.96333 D8 -0.00910 0.00005 -0.00026 0.00187 0.00162 -0.00748 D9 3.13370 -0.00000 -0.00053 0.00061 0.00008 3.13378 D10 0.00849 -0.00002 0.00070 -0.00168 -0.00098 0.00751 D11 -3.13149 0.00004 -0.00170 0.00327 0.00157 -3.12992 D12 -0.00016 0.00005 0.00070 0.00013 0.00083 0.00067 D13 3.12542 0.00004 0.00041 0.00017 0.00058 3.12600 D14 0.00586 -0.00006 -0.00026 -0.00128 -0.00154 0.00432 D15 -3.13691 -0.00001 0.00000 -0.00004 -0.00004 -3.13695 D16 -0.00555 -0.00002 -0.00093 0.00104 0.00012 -0.00544 D17 3.13450 -0.00007 0.00136 -0.00368 -0.00232 3.13218 D18 -3.12888 -0.00001 -0.00063 0.00102 0.00039 -3.12849 D19 0.01117 -0.00006 0.00166 -0.00370 -0.00204 0.00913 D20 -0.87341 -0.00004 0.00799 -0.00160 0.00639 -0.86702 D21 -3.02773 0.00006 0.00926 -0.00125 0.00801 -3.01972 D22 1.18618 -0.00004 0.01000 -0.00317 0.00683 1.19301 D23 2.24827 -0.00005 0.00766 -0.00157 0.00609 2.25436 D24 0.09395 0.00005 0.00893 -0.00122 0.00771 0.10166 D25 -1.97532 -0.00005 0.00967 -0.00314 0.00653 -1.96880 D26 -0.00726 -0.00006 -0.00052 -0.00074 -0.00125 -0.00852 D27 -3.12744 -0.00003 0.00043 -0.00084 -0.00041 -3.12785 D28 0.00087 -0.00002 0.00086 -0.00112 -0.00026 0.00061 D29 -3.13971 0.00001 0.00055 -0.00020 0.00035 -3.13936 D30 1.14150 -0.00004 0.00283 -0.00219 0.00063 1.14214 D31 -1.37032 0.00006 0.00267 0.00209 0.00476 -1.36556 D32 -2.67763 0.00006 0.00380 0.00081 0.00460 -2.67303 D33 -3.02918 -0.00011 0.00156 -0.00237 -0.00081 -3.02999 D34 0.74218 -0.00001 0.00140 0.00191 0.00331 0.74550 D35 -0.56513 -0.00002 0.00253 0.00063 0.00316 -0.56197 D36 -0.93360 -0.00004 0.00085 -0.00037 0.00049 -0.93311 D37 2.83776 0.00006 0.00070 0.00392 0.00461 2.84237 D38 1.53045 0.00005 0.00182 0.00263 0.00446 1.53491 D39 -0.04331 0.00013 0.00012 0.00385 0.00396 -0.03934 D40 -2.56884 0.00010 -0.00184 0.00539 0.00355 -2.56530 D41 2.45631 -0.00002 0.00044 -0.00065 -0.00021 2.45611 D42 -0.06922 -0.00004 -0.00152 0.00089 -0.00062 -0.06984 D43 0.09865 -0.00003 -0.00260 0.00261 0.00001 0.09866 D44 2.66608 0.00001 0.00004 0.00312 0.00316 2.66924 D45 -2.35420 -0.00009 -0.00426 0.00124 -0.00302 -2.35722 D46 0.21323 -0.00005 -0.00162 0.00176 0.00014 0.21336 D47 -2.88218 0.00010 0.00309 0.00196 0.00505 -2.87713 D48 0.27214 0.00011 0.00321 0.00302 0.00622 0.27836 D49 -0.28467 -0.00000 0.00449 0.00030 0.00479 -0.27988 D50 2.86965 0.00000 0.00461 0.00135 0.00596 2.87561 D51 2.28264 0.00006 0.00515 0.00215 0.00730 2.28994 D52 -0.84623 0.00006 0.00527 0.00321 0.00847 -0.83775 D53 0.08216 -0.00000 -0.00575 -0.00222 -0.00798 0.07418 D54 3.07414 0.00002 -0.00170 -0.00241 -0.00411 3.07004 D55 -2.47337 0.00001 -0.00709 -0.00037 -0.00746 -2.48083 D56 0.51861 0.00003 -0.00304 -0.00055 -0.00358 0.51503 D57 1.25008 -0.00007 -0.00770 -0.00183 -0.00953 1.24055 D58 -2.04113 -0.00005 -0.00365 -0.00201 -0.00566 -2.04678 D59 -0.19912 -0.00001 -0.00243 -0.00085 -0.00328 -0.20240 D60 -2.55710 -0.00001 -0.00027 -0.00018 -0.00045 -2.55755 D61 2.31444 0.00014 -0.00118 0.00103 -0.00016 2.31428 D62 -0.04354 0.00014 0.00098 0.00170 0.00267 -0.04087 D63 3.13612 0.00002 0.00134 -0.00069 0.00063 3.13674 D64 -0.19895 0.00005 0.00036 -0.00066 -0.00031 -0.19925 D65 -0.01835 0.00001 0.00122 -0.00176 -0.00055 -0.01890 D66 2.92978 0.00004 0.00024 -0.00172 -0.00148 2.92829 D67 -2.83467 0.00006 -0.00613 0.00174 -0.00441 -2.83908 D68 0.50008 -0.00002 -0.00848 -0.00098 -0.00948 0.49060 D69 0.49638 0.00002 -0.00507 0.00160 -0.00349 0.49289 D70 -2.45205 -0.00006 -0.00742 -0.00113 -0.00856 -2.46061 D71 -0.26671 -0.00004 0.00628 -0.00196 0.00431 -0.26241 D72 2.66791 0.00005 0.00893 0.00093 0.00983 2.67774 D73 2.73491 0.00001 0.00239 0.00129 0.00368 2.73860 D74 -0.25162 0.00003 -0.00189 0.00147 -0.00042 -0.25204 D75 -0.12202 0.00006 0.00781 0.00222 0.01003 -0.11199 D76 2.99545 0.00003 0.00675 0.00231 0.00907 3.00452 D77 1.21223 0.00006 0.00878 0.00174 0.01052 1.22275 D78 -1.95349 0.00002 0.00773 0.00183 0.00956 -1.94393 D79 -2.71439 0.00004 0.00562 0.00136 0.00698 -2.70741 D80 0.40308 0.00000 0.00457 0.00145 0.00602 0.40909 D81 0.00588 0.00008 -0.00080 0.00245 0.00165 0.00754 D82 -3.13681 0.00006 -0.00047 0.00145 0.00098 -3.13583 D83 -3.13936 0.00001 -0.00042 0.00062 0.00020 -3.13917 D84 0.00112 -0.00001 -0.00009 -0.00039 -0.00047 0.00065 D85 -3.10303 -0.00003 -0.00276 -0.00194 -0.00470 -3.10772 D86 0.03856 -0.00003 -0.00281 -0.00170 -0.00452 0.03404 D87 0.03972 -0.00001 -0.00311 -0.00088 -0.00400 0.03572 D88 -3.10188 -0.00000 -0.00316 -0.00065 -0.00382 -3.10570 D89 -3.13954 -0.00000 -0.00014 -0.00007 -0.00022 -3.13976 D90 0.00457 -0.00000 -0.00027 -0.00016 -0.00043 0.00414 D91 0.00206 -0.00001 -0.00009 -0.00031 -0.00040 0.00166 D92 -3.13702 -0.00001 -0.00022 -0.00039 -0.00061 -3.13763 D93 3.14021 0.00000 0.00007 0.00003 0.00011 3.14032 D94 -0.00117 0.00000 0.00018 0.00004 0.00022 -0.00095 D95 -0.00139 0.00000 0.00002 0.00026 0.00028 -0.00111 D96 3.14042 0.00000 0.00013 0.00027 0.00039 3.14081 D97 -0.00130 0.00000 0.00008 0.00014 0.00023 -0.00107 D98 -3.14148 0.00000 0.00000 0.00005 0.00005 -3.14143 D99 3.13782 0.00001 0.00021 0.00022 0.00044 3.13826 D100 -0.00236 0.00000 0.00013 0.00013 0.00026 -0.00210 D101 -0.00016 0.00000 -0.00001 0.00007 0.00006 -0.00010 D102 -3.14095 -0.00000 -0.00011 0.00006 -0.00006 -3.14101 D103 3.14003 0.00000 0.00007 0.00016 0.00023 3.14026 D104 -0.00076 0.00000 -0.00003 0.00015 0.00012 -0.00064 D105 0.00082 -0.00000 -0.00006 -0.00011 -0.00017 0.00065 D106 -3.14128 -0.00000 0.00000 -0.00015 -0.00015 -3.14143 D107 -3.14157 -0.00000 0.00004 -0.00010 -0.00006 3.14155 D108 -0.00049 -0.00000 0.00010 -0.00014 -0.00003 -0.00052 D109 -0.00003 0.00000 0.00005 -0.00005 -0.00000 -0.00003 D110 3.14134 -0.00000 -0.00005 -0.00006 -0.00011 3.14123 D111 -3.14112 -0.00000 -0.00001 -0.00002 -0.00003 -3.14114 D112 0.00026 -0.00000 -0.00012 -0.00002 -0.00014 0.00012 Item Value Threshold Converged? Maximum Force 0.002729 0.000002 NO RMS Force 0.000211 0.000001 NO Maximum Displacement 0.054811 0.000006 NO RMS Displacement 0.011050 0.000004 NO Predicted change in Energy=-1.642802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.691873 5.289457 7.297309 2 9 0 -1.138126 7.899811 3.773942 3 9 0 3.817117 9.712504 3.903745 4 8 0 3.135051 5.681452 4.872857 5 1 0 3.383201 5.429386 3.957567 6 7 0 5.358024 7.379095 0.980199 7 7 0 4.518450 5.987817 2.533679 8 7 0 5.010206 7.105953 3.119664 9 7 0 2.009142 7.547668 8.467573 10 7 0 -0.413568 9.369629 15.447921 11 6 0 4.748042 6.202020 1.252271 12 6 0 5.500888 7.921063 2.176262 13 6 0 4.928225 7.269048 4.561708 14 6 0 3.520896 6.993985 5.052621 15 6 0 2.375991 8.046202 4.907595 16 6 0 1.035698 7.526865 4.547092 17 6 0 0.079019 8.361991 4.108687 18 6 0 0.273886 9.793508 4.222784 19 6 0 1.550484 10.217961 4.198627 20 6 0 2.585901 9.399898 4.370368 21 6 0 3.022035 7.622554 6.284140 22 6 0 2.270401 6.933675 7.352947 23 6 0 1.055582 5.492523 8.877323 24 6 0 1.318152 6.746319 9.349175 25 6 0 0.938824 7.292142 10.665480 26 6 0 0.271747 6.512028 11.616384 27 6 0 -0.079389 7.039319 12.846325 28 6 0 0.235310 8.367789 13.148096 29 6 0 0.902506 9.156702 12.207500 30 6 0 1.248556 8.618899 10.979473 31 6 0 -0.126010 8.918411 14.421910 32 1 0 4.464858 5.484788 0.495279 33 1 0 5.940603 8.881454 2.401008 34 1 0 0.831899 6.470184 4.653036 35 1 0 -0.579145 10.411368 4.496527 36 1 0 3.624733 8.428401 6.689308 37 1 0 0.533780 4.681874 9.363054 38 1 0 0.022621 5.479506 11.400827 39 1 0 -0.595789 6.427026 13.576331 40 1 0 1.146450 10.186399 12.441758 41 1 0 1.765336 9.223706 10.245144 42 1 0 5.260408 8.272628 4.808117 43 1 0 5.591134 6.542990 5.039389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218904 0.000000 3 F 5.966262 5.277986 0.000000 4 O 2.848576 4.938499 4.201639 0.000000 5 H 3.746204 5.155494 4.305378 0.981260 0.000000 6 N 7.596915 7.090564 4.045529 4.793369 4.070136 7 N 5.582957 6.098428 4.030167 2.734851 1.904755 8 N 5.635930 6.233801 2.971927 2.935830 2.481955 9 N 2.563141 5.662109 5.365055 4.203856 5.168685 10 N 9.354848 11.788433 12.299768 11.748503 12.726712 11 C 6.834867 6.624823 4.496713 3.997671 3.127040 12 C 6.903555 6.828583 3.004754 4.229027 3.723721 13 C 4.677207 6.149720 2.763685 2.415108 2.477184 14 C 3.359964 4.915489 2.966144 1.379831 1.914699 15 C 3.711926 3.695351 2.420975 2.483832 2.960532 16 C 3.605586 2.337169 3.595443 2.814064 3.202769 17 C 4.712650 1.344286 3.979858 4.136252 4.420478 18 C 5.634702 2.404438 3.558488 5.051521 5.365049 19 C 5.823398 3.575303 2.340955 4.852355 5.132973 20 C 5.124645 4.058862 1.353276 3.792215 4.070756 21 C 2.870398 4.866714 3.265935 2.402575 3.217664 22 C 1.743916 5.035946 4.691611 2.909730 3.876830 23 C 1.715386 6.054080 7.083135 4.516153 5.442959 24 C 2.544066 6.200570 6.685491 4.946967 5.921839 25 C 3.990290 7.223315 7.737170 6.400954 7.378410 26 C 4.708062 8.088114 9.071797 7.373162 8.337310 27 C 6.082020 9.174394 10.114268 8.703597 9.674266 28 C 6.769743 9.485784 10.004781 9.170849 10.149347 29 C 6.299894 8.767489 8.817949 8.417755 9.386593 30 C 4.983979 7.624501 7.606538 7.034075 8.002303 31 C 8.199632 10.744355 11.261023 10.597020 11.575419 32 H 7.348143 6.926427 5.469075 4.579329 3.627739 33 H 7.411336 7.277154 2.730943 4.921501 4.569459 34 H 3.020902 2.587979 4.470527 2.444367 2.841845 35 H 6.263855 2.672547 4.490760 6.025694 6.388334 36 H 3.736119 5.609242 3.073320 3.329416 4.063845 37 H 2.444921 6.662474 8.117364 5.284660 6.156075 38 H 4.434116 8.085455 9.408651 7.234804 8.166892 39 H 6.778908 9.927238 11.127760 9.498711 10.456972 40 H 7.123405 9.250882 8.958500 9.029803 9.980668 41 H 4.916650 7.215209 6.682969 6.579144 7.519838 42 H 5.275399 6.492284 2.230296 3.351944 3.511605 43 H 4.676941 6.980348 3.805606 2.608126 2.699151 6 7 8 9 10 6 N 0.000000 7 N 2.248074 0.000000 8 N 2.184695 1.354781 0.000000 9 N 8.203913 6.628790 6.148302 0.000000 10 N 15.703136 14.231624 13.657507 7.610147 0.000000 11 C 1.353369 1.319318 2.091167 7.834087 15.433485 12 C 1.320873 2.197811 1.339844 7.205020 14.601921 13 C 3.608883 2.433592 1.453551 4.884102 12.306780 14 C 4.484191 2.890080 2.442725 3.775428 11.366000 15 C 4.976141 3.802967 3.319616 3.613386 10.983241 16 C 5.605984 4.307211 4.243988 4.039579 11.150078 17 C 6.214612 5.275026 5.183860 4.836154 11.394570 18 C 6.495553 5.945813 5.556308 5.106187 11.254154 19 C 5.737142 5.429088 4.776864 5.056158 11.450930 20 C 4.823023 4.330181 3.564225 4.533265 11.476494 21 C 5.800680 4.356326 3.772745 2.408099 9.941355 22 C 7.095331 5.401270 5.045483 1.299089 8.869395 23 C 9.188837 7.244211 7.168880 2.302345 7.769370 24 C 9.314543 7.567577 7.250338 1.377262 6.861146 25 C 10.646199 8.980044 8.576139 2.457981 5.386711 26 C 11.821609 10.040160 9.746794 3.742473 4.828687 27 C 13.057022 11.340037 10.977994 4.877894 3.508608 28 C 13.239238 11.690826 11.178609 5.072118 2.591124 29 C 12.209169 10.802764 10.181726 4.219087 3.503958 30 C 10.881650 9.431132 8.843959 2.834726 4.826312 31 C 14.598757 13.095398 12.546174 6.472399 1.157146 32 H 2.149719 2.100234 3.132567 8.593223 16.201004 33 H 2.148297 3.226958 2.129439 7.351093 14.520184 34 H 5.899293 4.279605 4.495963 4.134920 11.246667 35 H 7.537189 7.028944 6.637949 5.537980 11.002076 36 H 6.057991 4.901473 4.051020 2.558916 9.690567 37 H 10.040945 8.013953 8.055710 3.345348 7.739389 38 H 11.860204 9.954756 9.803009 4.102138 5.630479 39 H 13.964843 12.177377 11.884023 5.843023 3.492129 40 H 12.529391 11.276902 10.550792 4.847813 3.483933 41 H 10.106888 8.804392 8.110889 2.455261 5.642500 42 H 3.932033 3.308162 2.067512 4.948527 12.107967 43 H 4.150956 2.781628 2.083207 5.058901 12.344386 11 12 13 14 15 11 C 0.000000 12 C 2.091804 0.000000 13 C 3.481865 2.538389 0.000000 14 C 4.071333 3.612934 1.515662 0.000000 15 C 4.731704 4.152207 2.690261 1.561730 0.000000 16 C 5.137369 5.070913 3.901084 2.591473 1.481911 17 C 5.884247 5.772812 4.991448 3.822169 2.452358 18 C 6.460713 5.917420 5.305718 4.366811 2.817959 19 C 5.918883 4.997139 4.498561 3.873739 2.429122 20 C 4.962238 3.936776 3.172320 2.669851 1.471450 21 C 5.506061 4.807128 2.593318 1.469897 1.578521 22 C 6.625124 6.181347 3.868788 2.618945 2.688608 23 C 8.501709 8.400166 6.064482 4.791712 4.901378 24 C 8.810236 8.386059 6.018780 4.834645 4.747247 25 C 10.213080 9.657888 7.291906 6.185481 5.982249 26 C 11.293722 10.883254 8.486715 7.339770 7.196485 27 C 12.586788 12.073410 9.683174 8.585215 8.370552 28 C 12.906043 12.178137 9.846662 8.844157 8.520082 29 C 11.980623 11.103948 8.844648 7.919950 7.529475 30 C 10.616316 9.801318 7.519958 6.552209 6.202161 31 C 14.302956 13.513423 11.202200 10.236548 9.876384 32 H 1.080579 3.136000 4.464766 4.892658 5.512960 33 H 3.149789 1.079913 2.879824 4.055684 4.437012 34 H 5.193582 5.480778 4.174496 2.768527 2.221003 35 H 7.524808 6.967931 6.341101 5.366385 3.807338 36 H 5.981635 4.913750 2.751340 2.178778 2.209058 37 H 9.265831 9.317429 7.004109 5.731365 5.879078 38 H 11.218057 11.002964 8.604706 7.404815 7.368062 39 H 13.434642 13.013962 10.605997 9.482730 9.305923 40 H 12.411743 11.378634 9.214552 8.392190 7.928167 41 H 9.944791 8.986551 6.791613 5.917427 5.499895 42 H 4.146562 2.666100 1.085466 2.172698 2.895000 43 H 3.894782 3.178794 1.093063 2.118833 3.551641 16 17 18 19 20 16 C 0.000000 17 C 1.343454 0.000000 18 C 2.413132 1.449218 0.000000 19 C 2.761961 2.370215 1.345528 0.000000 20 C 2.437747 2.725836 2.349920 1.330718 0.000000 21 C 2.640460 3.733726 4.063811 3.640187 2.647959 22 C 3.122369 4.167429 4.686432 4.610265 3.882985 23 C 4.784333 5.650435 6.385472 6.668199 6.158092 24 C 4.873298 5.622149 6.054398 6.215659 5.782489 25 C 6.123655 6.698909 6.943149 7.124235 6.839878 26 C 7.182507 7.734664 8.089094 8.390007 8.136329 27 C 8.387991 8.838601 9.059571 9.356438 9.193364 28 C 8.679000 9.040762 9.038548 9.232866 9.145438 29 C 7.833005 8.179271 8.034699 8.104825 8.019576 30 C 6.527892 6.974348 6.926943 6.973380 6.788131 31 C 10.039821 10.330257 10.244408 10.441024 10.422082 32 H 5.687390 6.369505 7.072737 6.679168 5.820213 33 H 5.522561 6.127330 6.021827 4.928573 3.924435 34 H 1.081357 2.107624 3.397202 3.843005 3.426317 35 H 3.306151 2.187132 1.088277 2.159044 3.325132 36 H 3.479219 4.385899 4.378977 3.702503 2.720379 37 H 5.615993 6.431053 7.253877 7.638929 7.169230 38 H 7.224381 7.841378 8.378428 8.755512 8.447912 39 H 9.241134 9.686885 9.978897 10.340165 10.183853 40 H 8.331335 8.596974 8.274495 8.253087 8.236379 41 H 5.989944 6.422019 6.230403 6.131482 5.934422 42 H 4.297962 5.229148 5.246056 4.233124 2.935192 43 H 4.686402 5.878638 6.285367 5.526223 4.200111 21 22 23 24 25 21 C 0.000000 22 C 1.477111 0.000000 23 C 3.889546 2.424135 0.000000 24 C 3.614616 2.219641 1.365134 0.000000 25 C 4.862622 3.588102 2.539639 1.474609 0.000000 26 C 6.101654 4.727505 3.025928 2.508006 1.399210 27 C 7.281571 5.975774 4.408368 3.777437 2.420074 28 C 7.445476 6.307300 5.213396 4.270072 2.795591 29 C 6.475509 5.511776 4.953758 3.762011 2.419861 30 C 5.117039 4.127449 3.772333 2.483802 1.398145 31 C 8.821153 7.723484 6.623844 5.704054 4.229585 32 H 6.337403 7.344557 9.048861 9.480754 10.914781 33 H 5.018125 6.464203 8.791527 8.614109 9.790056 34 H 2.963976 3.094128 4.341711 4.729314 6.069310 35 H 4.893010 5.326668 6.786659 6.370284 7.077414 36 H 1.084802 2.123402 4.472955 3.901873 4.931038 37 H 4.931402 3.482383 1.079520 2.208476 2.945145 38 H 6.306316 4.853087 2.726765 2.737241 2.160049 39 H 8.227636 6.870389 5.067642 4.651233 3.402428 40 H 6.928737 6.143247 5.894567 4.629007 3.402204 41 H 4.453374 3.723457 4.036881 2.672111 2.142602 42 H 2.758905 4.148385 6.478271 6.204210 7.344805 43 H 3.052069 4.066011 6.033610 6.072394 7.338809 26 27 28 29 30 26 C 0.000000 27 C 1.383505 0.000000 28 C 2.406516 1.398190 0.000000 29 C 2.782369 2.419820 1.397231 0.000000 30 C 2.408052 2.782741 2.406792 1.384570 0.000000 31 C 3.717508 2.452678 1.433994 2.453210 3.718805 32 H 11.929642 13.251984 13.648976 12.780822 11.405506 33 H 11.075796 12.195836 12.178428 11.028394 9.781324 34 H 6.985966 8.263434 8.724841 8.018247 6.694354 35 H 8.162183 9.018847 8.926881 7.951641 6.970081 36 H 6.260278 7.318397 7.294368 6.196078 4.907955 37 H 2.914725 4.250494 5.291654 5.315160 4.315540 38 H 1.083803 2.129058 3.382361 3.866095 3.396504 39 H 2.145049 1.083734 2.154222 3.401429 3.866469 40 H 3.866181 3.401539 2.153237 1.083818 2.146104 41 H 3.385898 3.865320 3.391269 2.144716 1.082632 42 H 8.622004 9.728684 9.737347 8.632715 7.368888 43 H 8.458941 9.661750 9.887662 8.955251 7.645389 31 32 33 34 35 31 C 0.000000 32 H 15.060441 0.000000 33 H 13.465038 4.164969 0.000000 34 H 10.116437 5.608596 6.081506 0.000000 35 H 10.047263 8.106981 7.017047 4.189090 0.000000 36 H 8.608213 6.909172 4.894693 3.972524 5.139362 37 H 6.631410 9.733214 9.764235 5.046899 7.599262 38 H 4.579858 11.775588 11.295685 6.867972 8.506159 39 H 2.672582 14.057449 13.177120 9.036888 9.915548 40 H 2.673565 13.260292 11.202832 8.635588 8.133572 41 H 4.595190 10.785490 8.892719 6.302765 6.320896 42 H 11.038821 5.196684 2.574394 4.783781 6.226691 43 H 11.240999 4.799711 3.542823 4.775446 7.302834 36 37 38 39 40 36 H 0.000000 37 H 5.544310 0.000000 38 H 6.623413 2.247225 0.000000 39 H 8.321622 4.698212 2.452151 0.000000 40 H 6.505623 6.336686 4.949886 4.295991 0.000000 41 H 4.090701 4.787802 4.288553 4.949054 2.476876 42 H 2.497715 7.482111 8.871289 10.704339 8.880296 43 H 3.184923 6.909027 8.520987 10.543758 9.371484 41 42 43 41 H 0.000000 42 H 6.533096 0.000000 43 H 6.994487 1.776095 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3190360 0.0637370 0.0615884 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8707562682 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.015128 -0.008870 0.006921 Rot= 1.000000 0.000183 0.000037 -0.000429 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= 36122700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2100. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3281 2681. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3281 2681. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11511388 A.U. after 11 cycles NFock= 11 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 0.000010304 0.000103903 -0.000035122 2 9 0.000327267 0.000168695 0.000046340 3 9 0.000410199 0.000028010 -0.000036391 4 8 -0.000099173 -0.000066184 0.000476129 5 1 0.000063831 0.000052323 -0.000183671 6 7 0.000111052 -0.000007293 0.000345458 7 7 0.000096751 -0.000154636 -0.000166948 8 7 -0.000014084 0.000181182 0.000238537 9 7 0.000054804 -0.000009927 -0.000203876 10 7 -0.000244008 -0.000084625 0.000453645 11 6 -0.000070366 0.000103499 -0.000073058 12 6 0.000008292 0.000006715 -0.000603554 13 6 0.000207196 -0.000084334 -0.000119489 14 6 -0.000217763 0.000094859 0.000076709 15 6 0.000012681 0.000016326 0.000014135 16 6 0.000267095 -0.000012798 0.000073919 17 6 -0.000593136 -0.000142205 -0.000156849 18 6 0.000079272 0.000050194 0.000061612 19 6 0.000117419 -0.000200440 -0.000141709 20 6 -0.000507643 0.000092867 0.000189561 21 6 -0.000028375 -0.000138426 -0.000144935 22 6 0.000010880 0.000230183 0.000060189 23 6 -0.000014701 -0.000165721 0.000064917 24 6 -0.000093799 -0.000102074 0.000026856 25 6 -0.000060473 -0.000172539 -0.000004794 26 6 -0.000068598 -0.000042575 0.000123028 27 6 0.000048396 -0.000118327 -0.000204106 28 6 -0.000137567 -0.000243934 0.000071604 29 6 0.000049405 -0.000051098 -0.000149129 30 6 0.000041089 0.000323252 0.000181097 31 6 0.000393074 0.000371994 -0.000523872 32 1 0.000006195 0.000006164 0.000036838 33 1 -0.000038640 -0.000023190 0.000019206 34 1 -0.000011161 0.000030075 0.000060450 35 1 -0.000043360 -0.000020901 0.000033150 36 1 0.000034937 -0.000071111 -0.000018808 37 1 -0.000003015 0.000038262 0.000064078 38 1 -0.000005208 0.000007771 -0.000004779 39 1 -0.000010688 -0.000023238 -0.000004787 40 1 0.000009679 0.000037779 0.000003948 41 1 -0.000020489 -0.000020138 0.000035822 42 1 0.000049646 -0.000008569 -0.000000414 43 1 -0.000127219 0.000020231 0.000019061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603554 RMS 0.000169464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645962 RMS 0.000098558 Search for a local minimum. Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.07D-05 DEPred=-1.64D-05 R= 6.53D-01 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 4.1077D-01 1.4453D-01 Trust test= 6.53D-01 RLast= 4.82D-02 DXMaxT set to 2.44D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00348 0.01037 0.01057 0.01103 0.01168 Eigenvalues --- 0.01443 0.01579 0.01629 0.01636 0.01655 Eigenvalues --- 0.01767 0.01803 0.01860 0.01969 0.02048 Eigenvalues --- 0.02115 0.02123 0.02149 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02265 0.02335 0.02385 0.02400 0.02492 Eigenvalues --- 0.02525 0.02555 0.02570 0.02602 0.02795 Eigenvalues --- 0.02948 0.03784 0.04636 0.05431 0.05611 Eigenvalues --- 0.06485 0.09147 0.09257 0.11098 0.12589 Eigenvalues --- 0.12977 0.15773 0.15934 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16036 Eigenvalues --- 0.16278 0.17628 0.17895 0.20372 0.20859 Eigenvalues --- 0.21999 0.22693 0.22933 0.23193 0.23449 Eigenvalues --- 0.23778 0.24008 0.24220 0.24492 0.24615 Eigenvalues --- 0.24881 0.24985 0.24998 0.25000 0.25873 Eigenvalues --- 0.29298 0.29770 0.30403 0.30803 0.31209 Eigenvalues --- 0.32927 0.33238 0.33535 0.34448 0.34937 Eigenvalues --- 0.34996 0.35244 0.35274 0.35366 0.35423 Eigenvalues --- 0.35472 0.35475 0.35612 0.35657 0.35800 Eigenvalues --- 0.35923 0.35992 0.36028 0.38807 0.40341 Eigenvalues --- 0.41825 0.42152 0.42738 0.45979 0.46236 Eigenvalues --- 0.47059 0.47736 0.48091 0.48563 0.49158 Eigenvalues --- 0.50118 0.50998 0.51541 0.52185 0.54201 Eigenvalues --- 0.54847 0.55766 0.57349 0.58651 0.60169 Eigenvalues --- 0.62374 0.64948 1.33328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.98447144D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58273 0.92056 -0.17541 -0.09857 -0.22931 Iteration 1 RMS(Cart)= 0.00234826 RMS(Int)= 0.00001235 Iteration 2 RMS(Cart)= 0.00001182 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29552 0.00001 -0.00004 -0.00001 -0.00004 3.29548 R2 3.24161 0.00001 -0.00022 0.00027 0.00005 3.24166 R3 2.54033 -0.00036 0.00073 -0.00097 -0.00024 2.54009 R4 2.55732 0.00039 -0.00074 0.00106 0.00033 2.55765 R5 1.85431 0.00017 -0.00047 0.00071 0.00024 1.85455 R6 2.60750 -0.00002 -0.00003 -0.00011 -0.00015 2.60735 R7 2.55750 -0.00008 0.00015 -0.00027 -0.00012 2.55738 R8 2.49609 -0.00030 0.00032 -0.00054 -0.00022 2.49587 R9 2.56016 0.00015 -0.00078 0.00093 0.00015 2.56031 R10 2.49315 -0.00002 0.00004 -0.00004 0.00001 2.49316 R11 2.53194 0.00027 -0.00033 0.00054 0.00020 2.53214 R12 2.74681 0.00020 0.00057 -0.00049 0.00008 2.74689 R13 2.45492 -0.00013 0.00028 -0.00039 -0.00011 2.45482 R14 2.60265 0.00020 -0.00020 0.00029 0.00009 2.60274 R15 2.18669 0.00043 0.00103 -0.00122 -0.00019 2.18650 R16 2.04200 -0.00003 -0.00017 0.00017 -0.00000 2.04200 R17 2.04074 -0.00003 -0.00014 0.00014 0.00000 2.04074 R18 2.86419 0.00032 0.00018 0.00009 0.00028 2.86446 R19 2.05123 0.00001 -0.00004 0.00007 0.00003 2.05126 R20 2.06559 -0.00008 -0.00014 0.00012 -0.00002 2.06557 R21 2.95124 -0.00004 0.00130 -0.00112 0.00018 2.95142 R22 2.77770 -0.00013 -0.00035 0.00012 -0.00023 2.77747 R23 2.80041 -0.00008 -0.00034 0.00011 -0.00024 2.80017 R24 2.78064 -0.00008 -0.00058 0.00030 -0.00028 2.78036 R25 2.98297 -0.00010 0.00011 0.00010 0.00021 2.98318 R26 2.53876 0.00018 -0.00015 0.00032 0.00016 2.53892 R27 2.04347 -0.00002 -0.00009 0.00008 -0.00001 2.04346 R28 2.73863 0.00001 -0.00031 0.00006 -0.00025 2.73838 R29 2.54268 0.00003 0.00062 -0.00041 0.00021 2.54289 R30 2.05655 0.00003 -0.00012 0.00020 0.00008 2.05663 R31 2.51469 -0.00015 0.00077 -0.00068 0.00009 2.51479 R32 2.79133 -0.00005 -0.00013 0.00009 -0.00004 2.79129 R33 2.04998 -0.00004 -0.00009 0.00008 -0.00001 2.04997 R34 2.57973 -0.00003 0.00012 -0.00012 -0.00001 2.57972 R35 2.04000 0.00000 -0.00017 0.00020 0.00004 2.04003 R36 2.78661 -0.00002 0.00014 -0.00018 -0.00004 2.78657 R37 2.64412 0.00001 0.00013 -0.00016 -0.00003 2.64409 R38 2.64211 0.00023 -0.00014 0.00028 0.00013 2.64224 R39 2.61445 -0.00017 0.00018 -0.00030 -0.00012 2.61433 R40 2.04809 -0.00001 -0.00021 0.00025 0.00004 2.04814 R41 2.64220 0.00013 -0.00005 0.00012 0.00007 2.64227 R42 2.04796 0.00001 -0.00014 0.00018 0.00004 2.04800 R43 2.64038 0.00002 0.00001 -0.00002 -0.00001 2.64038 R44 2.70986 0.00001 -0.00013 0.00018 0.00004 2.70990 R45 2.61646 -0.00021 0.00019 -0.00032 -0.00013 2.61632 R46 2.04812 0.00004 -0.00017 0.00024 0.00006 2.04818 R47 2.04588 -0.00005 -0.00004 0.00002 -0.00002 2.04586 A1 1.55285 0.00011 -0.00035 0.00047 0.00012 1.55297 A2 1.87042 -0.00019 0.00018 -0.00072 -0.00053 1.86988 A3 1.79628 0.00009 -0.00170 0.00190 0.00020 1.79648 A4 1.79562 0.00002 -0.00096 0.00108 0.00012 1.79574 A5 1.90761 -0.00017 0.00038 -0.00057 -0.00019 1.90742 A6 2.09583 0.00007 0.00036 -0.00032 0.00004 2.09587 A7 2.27961 0.00011 -0.00073 0.00090 0.00017 2.27978 A8 1.95532 -0.00001 -0.00037 0.00040 0.00003 1.95535 A9 1.99863 0.00001 0.00151 -0.00164 -0.00013 1.99850 A10 2.15864 0.00001 -0.00071 0.00080 0.00009 2.15873 A11 2.12591 -0.00003 -0.00080 0.00084 0.00005 2.12596 A12 1.92661 0.00005 0.00077 -0.00077 -0.00000 1.92661 A13 2.21104 0.00000 -0.00048 0.00048 -0.00000 2.21104 A14 2.14553 -0.00006 -0.00028 0.00028 0.00000 2.14553 A15 1.93193 0.00034 0.00135 -0.00104 0.00032 1.93225 A16 1.88777 -0.00014 -0.00051 0.00046 -0.00005 1.88771 A17 1.90161 -0.00003 -0.00002 0.00009 0.00007 1.90168 A18 1.95888 -0.00007 -0.00032 0.00023 -0.00008 1.95880 A19 1.87657 -0.00015 -0.00003 -0.00024 -0.00027 1.87630 A20 1.90639 0.00005 -0.00048 0.00050 0.00002 1.90641 A21 1.97151 0.00006 0.00074 -0.00071 0.00003 1.97155 A22 2.00843 -0.00001 0.00075 -0.00051 0.00024 2.00867 A23 2.00537 -0.00016 -0.00114 0.00078 -0.00035 2.00501 A24 2.12745 -0.00002 -0.00041 0.00006 -0.00035 2.12711 A25 2.10469 0.00009 -0.00033 0.00067 0.00034 2.10503 A26 2.03702 -0.00002 -0.00000 -0.00022 -0.00022 2.03680 A27 2.15215 0.00001 0.00077 -0.00100 -0.00024 2.15192 A28 1.94186 0.00003 0.00004 0.00033 0.00037 1.94223 A29 2.08088 -0.00009 -0.00004 -0.00004 -0.00007 2.08081 A30 2.10239 0.00007 -0.00056 0.00056 0.00001 2.10239 A31 2.10086 0.00004 -0.00004 -0.00000 -0.00006 2.10080 A32 2.08183 -0.00002 -0.00004 0.00012 0.00008 2.08191 A33 2.10042 -0.00001 0.00009 -0.00012 -0.00003 2.10039 A34 2.10865 0.00012 -0.00061 0.00073 0.00013 2.10878 A35 2.07255 0.00000 -0.00010 0.00002 -0.00007 2.07247 A36 2.08586 -0.00012 0.00063 -0.00065 -0.00003 2.08583 A37 2.02390 0.00001 0.00051 0.00007 0.00057 2.02447 A38 2.06600 -0.00005 -0.00019 -0.00014 -0.00033 2.06567 A39 2.17621 0.00003 -0.00045 0.00031 -0.00015 2.17606 A40 2.14359 0.00005 -0.00115 0.00056 -0.00059 2.14300 A41 2.05804 -0.00013 -0.00016 -0.00025 -0.00041 2.05763 A42 2.11929 0.00013 -0.00067 0.00065 -0.00003 2.11926 A43 2.09633 0.00000 0.00101 -0.00049 0.00052 2.09685 A44 2.18891 -0.00006 -0.00002 -0.00018 -0.00020 2.18871 A45 2.02866 -0.00002 -0.00024 0.00022 -0.00002 2.02864 A46 2.15065 -0.00002 -0.00045 0.00026 -0.00019 2.15046 A47 1.93234 -0.00002 -0.00035 0.00038 0.00002 1.93236 A48 1.93789 0.00007 0.00038 -0.00015 0.00022 1.93811 A49 1.98917 -0.00004 0.00043 -0.00049 -0.00007 1.98910 A50 2.19621 -0.00019 -0.00031 0.00009 -0.00022 2.19598 A51 2.09757 0.00023 -0.00011 0.00039 0.00028 2.09786 A52 1.93451 -0.00012 0.00036 -0.00051 -0.00016 1.93435 A53 2.10000 0.00014 -0.00072 0.00098 0.00026 2.10026 A54 2.24867 -0.00002 0.00037 -0.00048 -0.00011 2.24856 A55 1.99285 0.00006 -0.00004 0.00012 0.00007 1.99292 A56 2.07726 0.00003 0.00002 -0.00000 0.00001 2.07727 A57 2.21307 -0.00009 0.00003 -0.00011 -0.00008 2.21299 A58 2.12106 -0.00007 -0.00003 -0.00003 -0.00006 2.12100 A59 2.08832 0.00002 0.00004 -0.00004 0.00000 2.08832 A60 2.07381 0.00005 -0.00001 0.00007 0.00005 2.07386 A61 2.10909 -0.00005 -0.00001 -0.00005 -0.00006 2.10903 A62 2.10085 0.00002 0.00017 -0.00018 -0.00001 2.10084 A63 2.07324 0.00003 -0.00016 0.00024 0.00007 2.07331 A64 2.09079 0.00001 -0.00018 0.00024 0.00006 2.09085 A65 2.09953 -0.00003 -0.00011 0.00010 -0.00001 2.09952 A66 2.09287 0.00002 0.00029 -0.00034 -0.00005 2.09282 A67 2.09284 0.00004 0.00034 -0.00039 -0.00005 2.09280 A68 2.09421 0.00010 -0.00004 0.00022 0.00018 2.09439 A69 2.09613 -0.00015 -0.00030 0.00017 -0.00013 2.09600 A70 2.09105 -0.00002 -0.00033 0.00038 0.00005 2.09110 A71 2.09255 0.00001 0.00036 -0.00043 -0.00006 2.09249 A72 2.09958 0.00001 -0.00003 0.00005 0.00002 2.09959 A73 2.10879 -0.00003 0.00019 -0.00025 -0.00006 2.10873 A74 2.07549 0.00002 0.00019 -0.00020 -0.00001 2.07548 A75 2.09891 0.00001 -0.00038 0.00045 0.00007 2.09898 A76 3.14864 -0.00065 -0.00512 -0.00780 -0.01292 3.13572 A77 3.14245 -0.00003 -0.00044 -0.00020 -0.00064 3.14180 D1 0.01079 -0.00003 -0.00159 0.00147 -0.00012 0.01068 D2 3.12865 -0.00003 -0.00136 0.00084 -0.00052 3.12814 D3 -0.00990 0.00003 0.00188 -0.00170 0.00017 -0.00973 D4 3.13630 0.00001 0.00059 -0.00044 0.00015 3.13645 D5 -0.81180 -0.00001 -0.00113 0.00001 -0.00112 -0.81292 D6 1.74121 0.00002 0.00032 -0.00167 -0.00135 1.73986 D7 2.96333 -0.00004 -0.00002 -0.00126 -0.00128 2.96205 D8 -0.00748 -0.00006 -0.00098 0.00033 -0.00065 -0.00814 D9 3.13378 -0.00000 -0.00022 0.00026 0.00004 3.13382 D10 0.00751 0.00005 0.00069 -0.00021 0.00048 0.00799 D11 -3.12992 0.00002 -0.00123 0.00161 0.00038 -3.12955 D12 0.00067 -0.00002 -0.00035 0.00014 -0.00022 0.00045 D13 3.12600 0.00002 -0.00028 0.00084 0.00056 3.12656 D14 0.00432 0.00005 0.00085 -0.00030 0.00055 0.00487 D15 -3.13695 -0.00001 0.00010 -0.00024 -0.00013 -3.13708 D16 -0.00544 -0.00002 -0.00024 0.00006 -0.00018 -0.00561 D17 3.13218 0.00001 0.00160 -0.00168 -0.00008 3.13210 D18 -3.12849 -0.00006 -0.00034 -0.00073 -0.00106 -3.12956 D19 0.00913 -0.00003 0.00150 -0.00246 -0.00097 0.00816 D20 -0.86702 -0.00004 0.00259 -0.00356 -0.00097 -0.86799 D21 -3.01972 -0.00008 0.00246 -0.00349 -0.00104 -3.02075 D22 1.19301 -0.00005 0.00333 -0.00440 -0.00107 1.19194 D23 2.25436 0.00000 0.00270 -0.00270 -0.00001 2.25435 D24 0.10166 -0.00004 0.00257 -0.00264 -0.00007 0.10159 D25 -1.96880 -0.00000 0.00344 -0.00355 -0.00011 -1.96890 D26 -0.00852 0.00002 0.00083 -0.00080 0.00003 -0.00849 D27 -3.12785 0.00003 0.00062 -0.00021 0.00041 -3.12744 D28 0.00061 0.00001 0.00068 -0.00056 0.00011 0.00072 D29 -3.13936 -0.00001 0.00000 -0.00008 -0.00007 -3.13943 D30 1.14214 0.00007 0.00137 -0.00137 0.00000 1.14214 D31 -1.36556 0.00002 -0.00067 0.00068 0.00001 -1.36555 D32 -2.67303 -0.00001 -0.00009 -0.00002 -0.00011 -2.67314 D33 -3.02999 0.00008 0.00145 -0.00135 0.00010 -3.02989 D34 0.74550 0.00003 -0.00059 0.00070 0.00011 0.74561 D35 -0.56197 0.00001 -0.00001 -0.00000 -0.00001 -0.56198 D36 -0.93311 0.00000 0.00065 -0.00074 -0.00010 -0.93321 D37 2.84237 -0.00004 -0.00139 0.00131 -0.00009 2.84229 D38 1.53491 -0.00007 -0.00082 0.00061 -0.00021 1.53470 D39 -0.03934 -0.00008 -0.00154 0.00108 -0.00047 -0.03981 D40 -2.56530 -0.00011 -0.00300 0.00257 -0.00043 -2.56572 D41 2.45611 -0.00001 0.00053 -0.00107 -0.00055 2.45556 D42 -0.06984 -0.00004 -0.00093 0.00042 -0.00051 -0.07036 D43 0.09866 -0.00005 -0.00153 0.00093 -0.00060 0.09806 D44 2.66924 -0.00005 -0.00118 0.00067 -0.00052 2.66873 D45 -2.35722 -0.00006 -0.00072 0.00009 -0.00063 -2.35785 D46 0.21336 -0.00006 -0.00038 -0.00017 -0.00054 0.21282 D47 -2.87713 -0.00000 -0.00046 0.00182 0.00137 -2.87576 D48 0.27836 0.00000 -0.00075 0.00235 0.00160 0.27996 D49 -0.27988 0.00002 0.00109 0.00007 0.00116 -0.27872 D50 2.87561 0.00003 0.00079 0.00060 0.00139 2.87700 D51 2.28994 0.00006 0.00001 0.00165 0.00166 2.29161 D52 -0.83775 0.00007 -0.00029 0.00218 0.00189 -0.83586 D53 0.07418 -0.00004 -0.00039 -0.00177 -0.00216 0.07202 D54 3.07004 -0.00003 0.00076 -0.00239 -0.00163 3.06841 D55 -2.48083 -0.00005 -0.00175 -0.00021 -0.00196 -2.48278 D56 0.51503 -0.00004 -0.00060 -0.00083 -0.00142 0.51361 D57 1.24055 -0.00003 -0.00085 -0.00159 -0.00244 1.23811 D58 -2.04678 -0.00002 0.00030 -0.00221 -0.00190 -2.04869 D59 -0.20240 0.00006 -0.00051 0.00037 -0.00014 -0.20254 D60 -2.55755 -0.00000 -0.00014 -0.00018 -0.00032 -2.55787 D61 2.31428 0.00008 -0.00147 0.00199 0.00052 2.31480 D62 -0.04087 0.00002 -0.00110 0.00145 0.00034 -0.04053 D63 3.13674 -0.00002 0.00061 -0.00091 -0.00031 3.13644 D64 -0.19925 0.00001 0.00013 -0.00028 -0.00015 -0.19941 D65 -0.01890 -0.00002 0.00091 -0.00144 -0.00054 -0.01943 D66 2.92829 0.00000 0.00043 -0.00081 -0.00038 2.92791 D67 -2.83908 0.00002 -0.00219 0.00187 -0.00033 -2.83941 D68 0.49060 0.00002 -0.00137 0.00058 -0.00079 0.48981 D69 0.49289 -0.00001 -0.00167 0.00118 -0.00050 0.49239 D70 -2.46061 -0.00002 -0.00084 -0.00011 -0.00097 -2.46157 D71 -0.26241 -0.00005 0.00219 -0.00203 0.00015 -0.26226 D72 2.67774 -0.00005 0.00136 -0.00071 0.00063 2.67837 D73 2.73860 0.00004 0.00024 0.00114 0.00138 2.73998 D74 -0.25204 0.00005 -0.00100 0.00185 0.00085 -0.25119 D75 -0.11199 0.00000 0.00044 0.00103 0.00147 -0.11052 D76 3.00452 -0.00001 0.00068 0.00035 0.00104 3.00556 D77 1.22275 -0.00000 0.00092 0.00043 0.00134 1.22409 D78 -1.94393 -0.00001 0.00116 -0.00025 0.00092 -1.94302 D79 -2.70741 0.00003 0.00027 0.00117 0.00145 -2.70597 D80 0.40909 0.00002 0.00052 0.00050 0.00102 0.41011 D81 0.00754 -0.00003 -0.00186 0.00166 -0.00020 0.00734 D82 -3.13583 -0.00001 -0.00113 0.00113 0.00000 -3.13583 D83 -3.13917 -0.00001 -0.00044 0.00027 -0.00017 -3.13934 D84 0.00065 0.00000 0.00029 -0.00026 0.00003 0.00068 D85 -3.10772 -0.00001 0.00036 -0.00125 -0.00089 -3.10861 D86 0.03404 -0.00001 0.00025 -0.00117 -0.00092 0.03313 D87 0.03572 -0.00002 -0.00041 -0.00069 -0.00110 0.03462 D88 -3.10570 -0.00002 -0.00052 -0.00061 -0.00113 -3.10682 D89 -3.13976 -0.00000 -0.00001 -0.00007 -0.00008 -3.13984 D90 0.00414 -0.00001 0.00001 -0.00016 -0.00015 0.00398 D91 0.00166 -0.00000 0.00009 -0.00015 -0.00006 0.00161 D92 -3.13763 -0.00000 0.00011 -0.00024 -0.00013 -3.13776 D93 3.14032 0.00000 0.00001 0.00007 0.00008 3.14040 D94 -0.00095 0.00000 0.00005 0.00000 0.00005 -0.00090 D95 -0.00111 0.00000 -0.00009 0.00015 0.00006 -0.00105 D96 3.14081 -0.00000 -0.00005 0.00008 0.00003 3.14084 D97 -0.00107 -0.00000 -0.00004 0.00005 0.00001 -0.00106 D98 -3.14143 -0.00000 -0.00001 0.00000 -0.00001 -3.14144 D99 3.13826 0.00000 -0.00006 0.00014 0.00008 3.13834 D100 -0.00210 0.00000 -0.00003 0.00009 0.00006 -0.00204 D101 -0.00010 0.00000 -0.00002 0.00005 0.00003 -0.00006 D102 -3.14101 0.00000 -0.00003 0.00010 0.00007 -3.14094 D103 3.14026 0.00000 -0.00005 0.00010 0.00006 3.14032 D104 -0.00064 0.00000 -0.00006 0.00015 0.00009 -0.00056 D105 0.00065 -0.00000 0.00002 -0.00006 -0.00003 0.00061 D106 -3.14143 -0.00000 0.00004 -0.00006 -0.00002 -3.14145 D107 3.14155 -0.00000 0.00004 -0.00010 -0.00007 3.14149 D108 -0.00052 -0.00000 0.00005 -0.00011 -0.00005 -0.00058 D109 -0.00003 -0.00000 0.00003 -0.00004 -0.00001 -0.00005 D110 3.14123 0.00000 -0.00001 0.00002 0.00001 3.14124 D111 -3.14114 -0.00000 0.00001 -0.00004 -0.00003 -3.14117 D112 0.00012 0.00000 -0.00002 0.00003 0.00000 0.00013 Item Value Threshold Converged? Maximum Force 0.000646 0.000002 NO RMS Force 0.000099 0.000001 NO Maximum Displacement 0.022748 0.000006 NO RMS Displacement 0.002348 0.000004 NO Predicted change in Energy=-7.725158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.694185 5.289903 7.298384 2 9 0 -1.137560 7.900711 3.773825 3 9 0 3.818833 9.712554 3.905814 4 8 0 3.134887 5.681943 4.874289 5 1 0 3.381514 5.430131 3.958381 6 7 0 5.356858 7.376893 0.978904 7 7 0 4.518098 5.986547 2.533445 8 7 0 5.009160 7.105515 3.118605 9 7 0 2.009406 7.548672 8.467861 10 7 0 -0.420979 9.357591 15.451423 11 6 0 4.747228 6.199901 1.251810 12 6 0 5.499280 7.920119 2.174322 13 6 0 4.927978 7.269277 4.560659 14 6 0 3.520932 6.994480 5.052984 15 6 0 2.376194 8.047043 4.908123 16 6 0 1.035862 7.527733 4.548242 17 6 0 0.079566 8.362686 4.108410 18 6 0 0.274998 9.794145 4.220577 19 6 0 1.551681 10.218723 4.196832 20 6 0 2.586589 9.400339 4.370482 21 6 0 3.022801 7.623325 6.284511 22 6 0 2.271294 6.934614 7.353486 23 6 0 1.057706 5.492716 8.878383 24 6 0 1.319049 6.746963 9.349707 25 6 0 0.939225 7.292820 10.665832 26 6 0 0.271862 6.512659 11.616474 27 6 0 -0.079642 7.039939 12.846244 28 6 0 0.234922 8.368446 13.148178 29 6 0 0.902359 9.157379 12.207778 30 6 0 1.248810 8.619667 10.979903 31 6 0 -0.126662 8.919213 14.421882 32 1 0 4.464517 5.481838 0.495430 33 1 0 5.938343 8.881032 2.398122 34 1 0 0.831482 6.471346 4.655930 35 1 0 -0.578291 10.412574 4.492389 36 1 0 3.625934 8.429020 6.689323 37 1 0 0.536714 4.681798 9.364573 38 1 0 0.022772 5.480139 11.400749 39 1 0 -0.596288 6.427632 13.576097 40 1 0 1.146174 10.187111 12.442174 41 1 0 1.765788 9.224465 10.245721 42 1 0 5.260359 8.272979 4.806372 43 1 0 5.591063 6.543415 5.038371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220882 0.000000 3 F 5.965192 5.278829 0.000000 4 O 2.847026 4.938396 4.201376 0.000000 5 H 3.744645 5.153625 4.305016 0.981387 0.000000 6 N 7.596481 7.089671 4.048164 4.794166 4.070521 7 N 5.582513 6.098282 4.031812 2.735984 1.905746 8 N 5.635251 6.232480 2.972075 2.936304 2.482210 9 N 2.563022 5.662269 5.363645 4.202993 5.167814 10 N 9.353719 11.789923 12.304596 11.748631 12.726897 11 C 6.834489 6.624504 4.499377 3.998785 3.127819 12 C 6.903100 6.826890 3.005793 4.229611 3.723954 13 C 4.676589 6.148868 2.761997 2.415196 2.477246 14 C 3.359228 4.915186 2.965244 1.379752 1.914361 15 C 3.712184 3.695202 2.420694 2.484040 2.959882 16 C 3.606183 2.337220 3.595982 2.814099 3.201555 17 C 4.714332 1.344159 3.980617 4.136174 4.418738 18 C 5.636948 2.404163 3.558722 5.051387 5.363189 19 C 5.825221 3.575491 2.341128 4.852614 5.131838 20 C 5.124908 4.058839 1.353448 3.792219 4.069924 21 C 2.870195 4.867144 3.264467 2.402136 3.217088 22 C 1.743894 5.036626 4.690232 2.908847 3.875924 23 C 1.715411 6.055918 7.082182 4.514782 5.441545 24 C 2.543949 6.201332 6.684282 4.945797 5.920659 25 C 3.990157 7.223734 7.735962 6.399831 7.377282 26 C 4.707870 8.088282 9.070536 7.371843 8.335958 27 C 6.081763 9.174361 10.112976 8.702265 9.672910 28 C 6.769562 9.485831 10.003617 9.169752 10.148257 29 C 6.299723 8.767671 8.816839 8.416822 9.385688 30 C 4.983902 7.624908 7.605404 7.033210 8.001459 31 C 8.199488 10.744318 11.259840 10.595950 11.574361 32 H 7.347909 6.926910 5.472348 4.580651 3.628719 33 H 7.410914 7.274750 2.730730 4.921884 4.569518 34 H 3.020369 2.588111 4.471283 2.444691 2.841367 35 H 6.267337 2.671811 4.490969 6.025978 6.386701 36 H 3.735862 5.609823 3.071252 3.328950 4.063388 37 H 2.445132 6.664912 8.116580 5.283318 6.154657 38 H 4.433871 8.085512 9.407310 7.233303 8.165323 39 H 6.778671 9.927108 11.126473 9.497325 10.455543 40 H 7.123309 9.251126 8.957553 9.029086 9.979997 41 H 4.916575 7.215761 6.681890 6.578464 7.519188 42 H 5.275080 6.491387 2.227415 3.351972 3.511543 43 H 4.675961 6.979663 3.803541 2.608037 2.699609 6 7 8 9 10 6 N 0.000000 7 N 2.247927 0.000000 8 N 2.184687 1.354860 0.000000 9 N 8.204841 6.629560 6.148939 0.000000 10 N 15.708608 14.234907 13.662234 7.612430 0.000000 11 C 1.353305 1.319321 2.091332 7.834938 15.437305 12 C 1.320758 2.197814 1.339950 7.205957 14.608121 13 C 3.608945 2.433721 1.453591 4.884911 12.311829 14 C 4.484973 2.891080 2.443148 3.775345 11.368839 15 C 4.977169 3.804273 3.319842 3.613121 10.986487 16 C 5.606597 4.308206 4.243728 4.038767 11.151238 17 C 6.214130 5.275142 5.182768 4.836497 11.397557 18 C 6.494370 5.945428 5.554760 5.107811 11.260855 19 C 5.736762 5.429347 4.775856 5.057703 11.458566 20 C 4.824057 4.331214 3.564024 4.533246 11.481922 21 C 5.801552 4.357230 3.773156 2.408228 9.944827 22 C 7.095886 5.401829 5.045724 1.299033 8.871062 23 C 9.188829 7.244061 7.168692 2.302437 7.767150 24 C 9.315098 7.567932 7.250663 1.377311 6.861050 25 C 10.647024 8.980558 8.576718 2.458013 5.386586 26 C 11.822097 10.040356 9.747166 3.742479 4.824987 27 C 13.057673 11.340313 10.978487 4.877825 3.503566 28 C 13.240417 11.691519 11.179476 5.072100 2.591052 29 C 12.210663 10.803725 10.182780 4.219060 3.508923 30 C 10.883038 9.432085 8.844936 2.834765 4.829825 31 C 14.600047 13.096155 12.547120 6.472367 1.157045 32 H 2.149710 2.100263 3.132732 8.594127 16.204051 33 H 2.148194 3.226988 2.129539 7.352105 14.527792 34 H 5.900810 4.281485 4.496502 4.132669 11.244631 35 H 7.535644 7.028539 6.636529 5.540982 11.010820 36 H 6.059038 4.902342 4.051543 2.559565 9.696089 37 H 10.040755 8.013620 8.055389 3.345428 7.734983 38 H 11.860227 9.954572 9.803051 4.102119 5.624901 39 H 13.965325 12.177507 11.884432 5.842983 3.483136 40 H 12.531310 11.278188 10.552148 4.847854 3.492800 41 H 10.108571 8.805597 8.112040 2.455284 5.647920 42 H 3.932148 3.308311 2.067518 4.949729 12.114912 43 H 4.150760 2.781369 2.083283 5.059665 12.348922 11 12 13 14 15 11 C 0.000000 12 C 2.091832 0.000000 13 C 3.482057 2.538618 0.000000 14 C 4.072356 3.613497 1.515809 0.000000 15 C 4.733113 4.152522 2.690214 1.561825 0.000000 16 C 5.138468 5.070657 3.900708 2.591274 1.481786 17 C 5.884291 5.771470 4.990709 3.821938 2.452279 18 C 6.460109 5.915425 5.304794 4.366591 2.817820 19 C 5.919089 4.995765 4.497887 3.873847 2.429393 20 C 4.963596 3.936742 3.171703 2.669638 1.471304 21 C 5.507074 4.807773 2.593591 1.469776 1.578632 22 C 6.625745 6.181816 3.869089 2.618681 2.688550 23 C 8.501606 8.400255 6.064480 4.791289 4.901628 24 C 8.810655 8.386702 6.019316 4.834396 4.747151 25 C 10.213676 9.658848 7.292726 6.185329 5.982053 26 C 11.293936 10.883983 8.487427 7.339484 7.196147 27 C 12.587107 12.074312 9.683996 8.584935 8.370135 28 C 12.906862 12.179490 9.847763 8.844084 8.519793 29 C 11.981775 11.105527 8.845845 7.919984 7.529277 30 C 10.617439 9.802761 7.521072 6.552263 6.202049 31 C 14.303855 13.514885 11.203365 10.236493 9.876061 32 H 1.080579 3.136021 4.464955 4.893846 5.514819 33 H 3.149801 1.079915 2.880131 4.056013 4.436726 34 H 5.195651 5.481392 4.174573 2.768477 2.220936 35 H 7.523903 6.965819 6.340660 5.366681 3.807566 36 H 5.982710 4.914635 2.751642 2.178655 2.209169 37 H 9.265528 9.317376 7.003988 5.730957 5.879500 38 H 11.217822 11.003299 8.605167 7.404355 7.367618 39 H 13.434772 13.014758 10.606791 9.482420 9.305478 40 H 12.413286 11.380578 9.215968 8.392407 7.928100 41 H 9.946227 8.988201 6.792801 5.917592 5.499898 42 H 4.146790 2.666323 1.085481 2.172783 2.894789 43 H 3.894625 3.179074 1.093053 2.118753 3.551512 16 17 18 19 20 16 C 0.000000 17 C 1.343540 0.000000 18 C 2.413068 1.449086 0.000000 19 C 2.762424 2.370615 1.345641 0.000000 20 C 2.437828 2.725907 2.349682 1.330767 0.000000 21 C 2.640397 3.734260 4.064812 3.641248 2.647936 22 C 3.122095 4.168162 4.687988 4.611689 3.882978 23 C 4.784547 5.652090 6.388276 6.670537 6.158585 24 C 4.872768 5.622995 6.056677 6.217665 5.782711 25 C 6.122862 6.699508 6.945440 7.126287 6.840093 26 C 7.181502 7.735024 8.091196 8.391897 8.136403 27 C 8.386843 8.838820 9.061653 9.358323 9.193411 28 C 8.677972 9.041105 9.040812 9.234932 9.145659 29 C 7.832117 8.179748 8.037066 8.106992 8.019904 30 C 6.527169 6.974997 6.929372 6.975583 6.788486 31 C 10.038747 10.330535 10.246632 10.443045 10.422276 32 H 5.689170 6.370299 7.072820 6.680051 5.822139 33 H 5.521662 6.125279 6.019019 4.926213 3.923537 34 H 1.081352 2.107681 3.397086 3.843474 3.426497 35 H 3.306193 2.186837 1.088319 2.159100 3.325048 36 H 3.479227 4.386597 4.380301 3.703791 2.720426 37 H 5.616542 6.433131 7.257085 7.641547 7.169907 38 H 7.223285 7.841588 8.380283 8.757178 8.447827 39 H 9.239930 9.687017 9.980897 10.341990 10.183862 40 H 8.330583 8.597546 8.276957 8.255367 8.236868 41 H 5.989404 6.422819 6.232925 6.133796 5.934903 42 H 4.297488 5.228367 5.245086 4.232228 2.934278 43 H 4.686039 5.878024 6.284630 5.525638 4.199399 21 22 23 24 25 21 C 0.000000 22 C 1.477090 0.000000 23 C 3.889635 2.424289 0.000000 24 C 3.614722 2.219659 1.365130 0.000000 25 C 4.862767 3.588086 2.539565 1.474589 0.000000 26 C 6.101728 4.727457 3.025720 2.507934 1.399195 27 C 7.281610 5.975650 4.408104 3.777293 2.419966 28 C 7.445630 6.307230 5.213247 4.270003 2.795542 29 C 6.475700 5.511699 4.953661 3.761955 2.419821 30 C 5.117270 4.127443 3.772364 2.483847 1.398215 31 C 8.821295 7.723409 6.623744 5.704008 4.229559 32 H 6.338609 7.345319 9.048778 9.481178 10.915330 33 H 5.018588 6.464628 8.791762 8.614909 9.791253 34 H 2.963311 3.092650 4.340277 4.727074 6.066742 35 H 4.894841 5.329373 6.791055 6.374178 7.081463 36 H 1.084798 2.123537 4.473215 3.902394 4.931732 37 H 4.931531 3.482589 1.079539 2.208433 2.944950 38 H 6.306292 4.853008 2.726459 2.737142 2.160047 39 H 8.227680 6.870295 5.067375 4.651114 3.402351 40 H 6.929036 6.143239 5.894554 4.629023 3.402225 41 H 4.453641 3.723437 4.036948 2.672159 2.142651 42 H 2.759277 4.148918 6.478690 6.205203 7.346168 43 H 3.052055 4.066160 6.033322 6.072821 7.339586 26 27 28 29 30 26 C 0.000000 27 C 1.383443 0.000000 28 C 2.406539 1.398229 0.000000 29 C 2.782393 2.419818 1.397226 0.000000 30 C 2.408139 2.782724 2.406761 1.384499 0.000000 31 C 3.717611 2.452858 1.434018 2.453133 3.718718 32 H 11.929735 13.252157 13.649690 12.781927 11.406618 33 H 11.076832 12.197091 12.180126 11.030269 9.782995 34 H 6.983127 8.260429 8.721993 8.015623 6.691942 35 H 8.166069 9.022761 8.930983 7.955820 6.974286 36 H 6.260915 7.319052 7.295166 6.196912 4.908782 37 H 2.914319 4.250030 5.291325 5.314917 4.315459 38 H 1.083826 2.129066 3.382430 3.866143 3.396604 39 H 2.145003 1.083757 2.154247 3.401435 3.866475 40 H 3.866238 3.401557 2.153222 1.083852 2.146077 41 H 3.385953 3.865293 3.391250 2.144686 1.082622 42 H 8.623301 9.730136 9.739090 8.634532 7.370564 43 H 8.459686 9.662624 9.888779 8.956402 7.646423 31 32 33 34 35 31 C 0.000000 32 H 15.061226 0.000000 33 H 13.466868 4.164963 0.000000 34 H 10.113551 5.611402 6.081473 0.000000 35 H 10.051315 8.106649 7.014135 4.188971 0.000000 36 H 8.608991 6.910384 4.895503 3.971918 5.141644 37 H 6.631148 9.732903 9.764354 5.045859 7.604157 38 H 4.580043 11.775190 11.296342 6.865063 8.509737 39 H 2.672802 14.057387 13.178304 9.033816 9.919367 40 H 2.673373 13.261813 11.205075 8.633165 8.137794 41 H 4.595091 10.786963 8.894547 6.300664 6.325120 42 H 11.040636 5.196927 2.574696 4.783667 6.226258 43 H 11.242200 4.799413 3.543440 4.775465 7.302699 36 37 38 39 40 36 H 0.000000 37 H 5.544540 0.000000 38 H 6.623912 2.246664 0.000000 39 H 8.322282 4.697719 2.452166 0.000000 40 H 6.506565 6.336524 4.949967 4.296002 0.000000 41 H 4.091558 4.787784 4.288610 4.949049 2.476895 42 H 2.498239 7.482420 8.872321 10.705779 8.882336 43 H 3.184789 6.908552 8.521518 10.544642 9.372825 41 42 43 41 H 0.000000 42 H 6.534820 0.000000 43 H 6.995516 1.776114 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3191968 0.0637281 0.0615718 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8300252812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.001061 0.000806 -0.001069 Rot= 1.000000 -0.000042 0.000028 -0.000006 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= 36143523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3060 3017. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3320 323. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11511725 A.U. after 10 cycles NFock= 10 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 -0.000015877 0.000027263 -0.000021344 2 9 0.000253114 0.000120870 0.000040543 3 9 0.000292428 0.000066135 -0.000042272 4 8 -0.000058880 -0.000069649 0.000189651 5 1 0.000046687 -0.000011137 -0.000061748 6 7 0.000060152 0.000071685 0.000200848 7 7 0.000006369 -0.000135095 -0.000083944 8 7 -0.000033909 0.000137128 0.000162173 9 7 0.000037239 0.000017553 -0.000138528 10 7 -0.000080324 0.000449248 0.000547901 11 6 0.000004497 0.000054264 0.000022427 12 6 0.000030339 -0.000005134 -0.000455780 13 6 0.000198845 -0.000087751 -0.000060955 14 6 -0.000124122 0.000140905 0.000071426 15 6 -0.000045805 -0.000046114 0.000061839 16 6 0.000209270 0.000039696 0.000062747 17 6 -0.000453172 -0.000136605 -0.000159760 18 6 0.000041776 0.000078866 0.000067669 19 6 0.000123888 -0.000197237 -0.000147555 20 6 -0.000409991 0.000100693 0.000155568 21 6 0.000002409 -0.000060201 -0.000143190 22 6 0.000010231 0.000162438 0.000058016 23 6 0.000000342 -0.000122018 0.000029542 24 6 -0.000068887 -0.000074889 0.000023130 25 6 -0.000030632 -0.000099231 -0.000016988 26 6 -0.000052474 -0.000027105 0.000087772 27 6 -0.000021182 -0.000107371 -0.000027001 28 6 0.000131414 0.000275546 -0.000090654 29 6 0.000040640 -0.000078909 -0.000147590 30 6 0.000047047 0.000251037 0.000107093 31 6 -0.000026445 -0.000678668 -0.000489274 32 1 -0.000000994 0.000010888 0.000037431 33 1 -0.000029898 -0.000027824 0.000023660 34 1 -0.000008361 0.000023603 0.000050873 35 1 -0.000021837 -0.000023729 0.000039748 36 1 0.000018152 -0.000052022 -0.000013115 37 1 0.000005344 0.000040150 0.000037211 38 1 -0.000006112 0.000026823 0.000013420 39 1 -0.000003218 -0.000010964 -0.000009088 40 1 0.000009660 0.000018001 -0.000007970 41 1 -0.000017916 -0.000021828 0.000026309 42 1 0.000050077 -0.000049630 0.000003266 43 1 -0.000109888 0.000010320 -0.000003501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678668 RMS 0.000148257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000678167 RMS 0.000078882 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= -3.37D-06 DEPred=-7.73D-06 R= 4.36D-01 Trust test= 4.36D-01 RLast= 1.56D-02 DXMaxT set to 2.44D-01 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00331 0.01022 0.01072 0.01100 0.01164 Eigenvalues --- 0.01443 0.01591 0.01633 0.01648 0.01698 Eigenvalues --- 0.01773 0.01803 0.01880 0.01982 0.02088 Eigenvalues --- 0.02115 0.02123 0.02149 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02274 0.02341 0.02398 0.02492 0.02517 Eigenvalues --- 0.02552 0.02561 0.02582 0.02750 0.02912 Eigenvalues --- 0.03262 0.04587 0.05414 0.05579 0.06500 Eigenvalues --- 0.08103 0.09141 0.09253 0.10994 0.12591 Eigenvalues --- 0.12876 0.15760 0.15875 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16093 Eigenvalues --- 0.16290 0.17536 0.17874 0.20400 0.20825 Eigenvalues --- 0.22002 0.22541 0.22915 0.23188 0.23373 Eigenvalues --- 0.23768 0.24060 0.24194 0.24499 0.24621 Eigenvalues --- 0.24893 0.24977 0.25000 0.25641 0.25928 Eigenvalues --- 0.29221 0.29882 0.30416 0.30568 0.31235 Eigenvalues --- 0.32928 0.33237 0.33484 0.34487 0.34927 Eigenvalues --- 0.34994 0.35240 0.35272 0.35374 0.35428 Eigenvalues --- 0.35462 0.35475 0.35623 0.35667 0.35805 Eigenvalues --- 0.35929 0.35991 0.36079 0.38946 0.40343 Eigenvalues --- 0.41749 0.42148 0.42735 0.45982 0.46257 Eigenvalues --- 0.47030 0.47115 0.48068 0.48697 0.48930 Eigenvalues --- 0.50074 0.50209 0.51527 0.52054 0.53476 Eigenvalues --- 0.54694 0.55568 0.56564 0.58669 0.60006 Eigenvalues --- 0.62278 0.64846 1.42317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-6.73527306D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92568 0.16804 0.08552 -0.21060 -0.01100 RFO-DIIS coefs: 0.04237 Iteration 1 RMS(Cart)= 0.00139937 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29548 0.00004 -0.00006 0.00009 0.00002 3.29551 R2 3.24166 -0.00000 0.00009 -0.00005 0.00004 3.24170 R3 2.54009 -0.00028 -0.00006 -0.00034 -0.00039 2.53970 R4 2.55765 0.00030 0.00011 0.00036 0.00047 2.55812 R5 1.85455 0.00007 0.00028 -0.00003 0.00025 1.85481 R6 2.60735 0.00006 -0.00016 0.00012 -0.00004 2.60731 R7 2.55738 -0.00001 -0.00014 0.00002 -0.00011 2.55726 R8 2.49587 -0.00024 -0.00009 -0.00026 -0.00035 2.49552 R9 2.56031 0.00008 0.00006 0.00010 0.00017 2.56048 R10 2.49316 -0.00003 0.00005 -0.00007 -0.00001 2.49314 R11 2.53214 0.00020 0.00008 0.00025 0.00033 2.53247 R12 2.74689 0.00008 -0.00019 0.00031 0.00012 2.74701 R13 2.45482 -0.00008 -0.00006 -0.00007 -0.00013 2.45468 R14 2.60274 0.00014 -0.00017 0.00033 0.00016 2.60290 R15 2.18650 0.00068 -0.00070 0.00072 0.00002 2.18651 R16 2.04200 -0.00003 0.00007 -0.00010 -0.00004 2.04196 R17 2.04074 -0.00003 0.00007 -0.00010 -0.00003 2.04071 R18 2.86446 0.00021 -0.00008 0.00057 0.00049 2.86495 R19 2.05126 -0.00003 -0.00004 0.00001 -0.00002 2.05124 R20 2.06557 -0.00008 0.00018 -0.00027 -0.00009 2.06548 R21 2.95142 0.00004 0.00059 -0.00032 0.00027 2.95170 R22 2.77747 -0.00008 -0.00006 -0.00022 -0.00028 2.77720 R23 2.80017 -0.00007 -0.00012 -0.00011 -0.00023 2.79994 R24 2.78036 -0.00000 0.00004 -0.00016 -0.00013 2.78023 R25 2.98318 -0.00010 0.00037 -0.00036 0.00001 2.98319 R26 2.53892 0.00012 0.00004 0.00017 0.00021 2.53913 R27 2.04346 -0.00002 0.00004 -0.00006 -0.00002 2.04344 R28 2.73838 0.00002 -0.00034 0.00016 -0.00018 2.73819 R29 2.54289 0.00002 0.00016 -0.00002 0.00014 2.54304 R30 2.05663 0.00001 0.00007 0.00000 0.00007 2.05670 R31 2.51479 -0.00015 0.00017 -0.00022 -0.00005 2.51473 R32 2.79129 -0.00002 0.00001 -0.00006 -0.00005 2.79124 R33 2.04997 -0.00003 0.00009 -0.00013 -0.00004 2.04993 R34 2.57972 -0.00001 0.00002 -0.00002 -0.00000 2.57972 R35 2.04003 -0.00002 0.00007 -0.00006 0.00001 2.04004 R36 2.78657 -0.00000 -0.00002 -0.00001 -0.00003 2.78654 R37 2.64409 0.00004 -0.00009 0.00010 0.00001 2.64411 R38 2.64224 0.00016 -0.00014 0.00036 0.00022 2.64247 R39 2.61433 -0.00012 0.00006 -0.00024 -0.00018 2.61415 R40 2.04814 -0.00003 0.00011 -0.00010 0.00001 2.04814 R41 2.64227 0.00006 -0.00007 0.00017 0.00009 2.64236 R42 2.04800 0.00000 0.00006 -0.00002 0.00004 2.04804 R43 2.64038 0.00005 -0.00005 0.00008 0.00003 2.64041 R44 2.70990 -0.00001 0.00007 -0.00004 0.00003 2.70993 R45 2.61632 -0.00014 0.00009 -0.00030 -0.00021 2.61612 R46 2.04818 0.00002 0.00004 0.00002 0.00007 2.04825 R47 2.04586 -0.00004 0.00007 -0.00012 -0.00005 2.04581 A1 1.55297 0.00006 -0.00015 0.00029 0.00014 1.55311 A2 1.86988 -0.00003 0.00019 -0.00059 -0.00040 1.86948 A3 1.79648 0.00002 0.00019 -0.00012 0.00007 1.79654 A4 1.79574 -0.00004 0.00010 -0.00009 0.00000 1.79575 A5 1.90742 -0.00008 -0.00009 -0.00013 -0.00022 1.90720 A6 2.09587 -0.00001 0.00010 -0.00015 -0.00005 2.09581 A7 2.27978 0.00009 -0.00000 0.00030 0.00029 2.28007 A8 1.95535 -0.00002 0.00007 -0.00008 -0.00001 1.95535 A9 1.99850 0.00006 -0.00014 0.00019 0.00005 1.99855 A10 2.15873 -0.00001 -0.00000 0.00004 0.00004 2.15877 A11 2.12596 -0.00005 0.00015 -0.00023 -0.00009 2.12587 A12 1.92661 0.00004 -0.00005 0.00014 0.00009 1.92670 A13 2.21104 0.00001 -0.00012 0.00014 0.00002 2.21106 A14 2.14553 -0.00005 0.00016 -0.00027 -0.00011 2.14542 A15 1.93225 0.00014 -0.00028 0.00078 0.00050 1.93274 A16 1.88771 -0.00007 0.00005 -0.00014 -0.00010 1.88762 A17 1.90168 0.00001 -0.00011 0.00019 0.00008 1.90176 A18 1.95880 0.00000 0.00004 0.00004 0.00008 1.95888 A19 1.87630 -0.00010 0.00016 -0.00068 -0.00052 1.87578 A20 1.90641 0.00002 0.00015 -0.00018 -0.00004 1.90638 A21 1.97155 -0.00002 -0.00034 0.00022 -0.00012 1.97143 A22 2.00867 -0.00002 -0.00006 0.00041 0.00034 2.00901 A23 2.00501 -0.00008 0.00032 -0.00101 -0.00069 2.00433 A24 2.12711 0.00007 0.00045 -0.00032 0.00013 2.12724 A25 2.10503 0.00008 -0.00018 0.00055 0.00037 2.10540 A26 2.03680 -0.00003 -0.00043 0.00007 -0.00036 2.03644 A27 2.15192 0.00004 0.00056 -0.00047 0.00008 2.15200 A28 1.94223 -0.00001 0.00017 0.00015 0.00032 1.94255 A29 2.08081 -0.00005 -0.00021 0.00011 -0.00010 2.08071 A30 2.10239 0.00006 -0.00009 0.00003 -0.00007 2.10233 A31 2.10080 0.00006 -0.00016 0.00034 0.00018 2.10098 A32 2.08191 -0.00004 0.00018 -0.00024 -0.00006 2.08184 A33 2.10039 -0.00003 -0.00002 -0.00010 -0.00012 2.10027 A34 2.10878 0.00009 -0.00008 0.00030 0.00022 2.10900 A35 2.07247 0.00002 -0.00012 0.00009 -0.00003 2.07244 A36 2.08583 -0.00011 0.00013 -0.00032 -0.00019 2.08564 A37 2.02447 -0.00001 0.00061 -0.00022 0.00040 2.02487 A38 2.06567 -0.00003 -0.00023 -0.00012 -0.00035 2.06533 A39 2.17606 0.00003 -0.00030 0.00024 -0.00006 2.17600 A40 2.14300 0.00007 -0.00074 0.00051 -0.00023 2.14277 A41 2.05763 -0.00003 0.00017 -0.00047 -0.00029 2.05733 A42 2.11926 0.00004 -0.00054 0.00048 -0.00007 2.11919 A43 2.09685 -0.00001 0.00047 -0.00005 0.00042 2.09727 A44 2.18871 -0.00006 0.00015 -0.00046 -0.00031 2.18840 A45 2.02864 0.00000 0.00017 -0.00023 -0.00006 2.02858 A46 2.15046 -0.00007 -0.00017 -0.00009 -0.00026 2.15020 A47 1.93236 0.00002 -0.00022 0.00039 0.00017 1.93254 A48 1.93811 0.00005 -0.00008 0.00034 0.00026 1.93837 A49 1.98910 -0.00002 0.00010 -0.00015 -0.00005 1.98904 A50 2.19598 -0.00012 0.00013 -0.00047 -0.00035 2.19563 A51 2.09786 0.00014 -0.00021 0.00061 0.00040 2.09826 A52 1.93435 -0.00006 0.00013 -0.00031 -0.00018 1.93418 A53 2.10026 0.00008 -0.00004 0.00040 0.00036 2.10062 A54 2.24856 -0.00002 -0.00009 -0.00009 -0.00019 2.24838 A55 1.99292 0.00004 -0.00014 0.00025 0.00011 1.99304 A56 2.07727 0.00002 -0.00006 0.00009 0.00002 2.07729 A57 2.21299 -0.00006 0.00020 -0.00033 -0.00013 2.21286 A58 2.12100 -0.00005 0.00016 -0.00027 -0.00011 2.12089 A59 2.08832 0.00002 -0.00007 0.00009 0.00002 2.08835 A60 2.07386 0.00003 -0.00010 0.00018 0.00009 2.07395 A61 2.10903 -0.00001 0.00007 -0.00011 -0.00004 2.10899 A62 2.10084 0.00002 -0.00012 0.00014 0.00002 2.10086 A63 2.07331 -0.00001 0.00006 -0.00003 0.00002 2.07334 A64 2.09085 -0.00002 0.00012 -0.00012 0.00000 2.09085 A65 2.09952 -0.00000 0.00011 -0.00011 -0.00001 2.09951 A66 2.09282 0.00003 -0.00022 0.00023 0.00001 2.09283 A67 2.09280 0.00005 -0.00026 0.00028 0.00002 2.09281 A68 2.09439 -0.00013 0.00009 -0.00021 -0.00012 2.09427 A69 2.09600 0.00009 0.00016 -0.00006 0.00010 2.09610 A70 2.09110 -0.00000 0.00019 -0.00014 0.00005 2.09116 A71 2.09249 0.00001 -0.00023 0.00019 -0.00003 2.09246 A72 2.09959 -0.00001 0.00004 -0.00006 -0.00002 2.09957 A73 2.10873 -0.00004 -0.00002 -0.00010 -0.00012 2.10861 A74 2.07548 0.00002 -0.00015 0.00015 0.00001 2.07549 A75 2.09898 0.00002 0.00016 -0.00006 0.00011 2.09908 A76 3.13572 0.00048 0.00121 0.00425 0.00546 3.14118 A77 3.14180 0.00001 0.00006 -0.00029 -0.00023 3.14157 D1 0.01068 -0.00002 -0.00089 0.00003 -0.00087 0.00981 D2 3.12814 -0.00002 -0.00040 -0.00067 -0.00107 3.12707 D3 -0.00973 0.00002 0.00087 0.00009 0.00096 -0.00876 D4 3.13645 0.00001 0.00032 0.00013 0.00046 3.13691 D5 -0.81292 -0.00000 -0.00083 -0.00003 -0.00087 -0.81378 D6 1.73986 0.00006 -0.00061 0.00031 -0.00030 1.73956 D7 2.96205 -0.00001 -0.00049 0.00007 -0.00042 2.96163 D8 -0.00814 -0.00002 0.00000 -0.00077 -0.00076 -0.00890 D9 3.13382 -0.00000 0.00015 -0.00014 0.00000 3.13382 D10 0.00799 0.00001 -0.00027 0.00073 0.00046 0.00845 D11 -3.12955 0.00001 0.00065 -0.00028 0.00037 -3.12917 D12 0.00045 -0.00000 -0.00042 0.00002 -0.00040 0.00005 D13 3.12656 0.00002 -0.00035 0.00105 0.00070 3.12727 D14 0.00487 0.00001 0.00026 0.00048 0.00073 0.00560 D15 -3.13708 0.00000 0.00012 -0.00014 -0.00002 -3.13710 D16 -0.00561 -0.00001 0.00045 -0.00050 -0.00005 -0.00566 D17 3.13210 0.00000 -0.00043 0.00047 0.00004 3.13214 D18 -3.12956 -0.00003 0.00037 -0.00167 -0.00130 -3.13085 D19 0.00816 -0.00002 -0.00051 -0.00070 -0.00121 0.00695 D20 -0.86799 -0.00001 0.00124 -0.00287 -0.00163 -0.86962 D21 -3.02075 -0.00005 0.00133 -0.00332 -0.00198 -3.02274 D22 1.19194 -0.00004 0.00119 -0.00312 -0.00193 1.19001 D23 2.25435 0.00001 0.00132 -0.00159 -0.00027 2.25408 D24 0.10159 -0.00003 0.00142 -0.00204 -0.00062 0.10097 D25 -1.96890 -0.00002 0.00128 -0.00184 -0.00056 -1.96947 D26 -0.00849 0.00001 0.00066 -0.00014 0.00052 -0.00797 D27 -3.12744 0.00002 0.00019 0.00053 0.00072 -3.12672 D28 0.00072 0.00000 0.00004 0.00021 0.00025 0.00097 D29 -3.13943 -0.00000 -0.00019 -0.00003 -0.00021 -3.13964 D30 1.14214 0.00006 0.00142 0.00041 0.00183 1.14397 D31 -1.36555 0.00003 0.00140 -0.00025 0.00115 -1.36440 D32 -2.67314 0.00000 0.00125 -0.00033 0.00092 -2.67222 D33 -3.02989 0.00006 0.00131 0.00080 0.00211 -3.02778 D34 0.74561 0.00004 0.00129 0.00014 0.00143 0.74704 D35 -0.56198 0.00001 0.00115 0.00006 0.00120 -0.56078 D36 -0.93321 0.00002 0.00162 0.00015 0.00177 -0.93144 D37 2.84229 -0.00000 0.00160 -0.00051 0.00109 2.84338 D38 1.53470 -0.00003 0.00145 -0.00059 0.00086 1.53556 D39 -0.03981 -0.00003 0.00050 -0.00148 -0.00098 -0.04079 D40 -2.56572 -0.00004 -0.00008 -0.00107 -0.00115 -2.56687 D41 2.45556 -0.00001 0.00044 -0.00087 -0.00044 2.45512 D42 -0.07036 -0.00002 -0.00015 -0.00046 -0.00061 -0.07097 D43 0.09806 -0.00003 0.00002 -0.00085 -0.00083 0.09723 D44 2.66873 -0.00003 0.00047 -0.00145 -0.00098 2.66775 D45 -2.35785 0.00000 0.00043 -0.00054 -0.00011 -2.35796 D46 0.21282 -0.00000 0.00088 -0.00114 -0.00026 0.21256 D47 -2.87576 -0.00001 0.00022 0.00126 0.00148 -2.87428 D48 0.27996 -0.00000 0.00049 0.00127 0.00176 0.28172 D49 -0.27872 0.00002 0.00090 0.00068 0.00158 -0.27714 D50 2.87700 0.00003 0.00117 0.00070 0.00186 2.87886 D51 2.29161 0.00004 0.00067 0.00115 0.00182 2.29343 D52 -0.83586 0.00005 0.00094 0.00116 0.00210 -0.83376 D53 0.07202 -0.00003 -0.00092 -0.00160 -0.00253 0.06949 D54 3.06841 -0.00003 -0.00024 -0.00186 -0.00209 3.06632 D55 -2.48278 -0.00004 -0.00128 -0.00120 -0.00249 -2.48527 D56 0.51361 -0.00004 -0.00060 -0.00146 -0.00206 0.51155 D57 1.23811 -0.00002 -0.00101 -0.00171 -0.00272 1.23539 D58 -2.04869 -0.00002 -0.00032 -0.00197 -0.00229 -2.05097 D59 -0.20254 0.00002 -0.00082 0.00058 -0.00023 -0.20278 D60 -2.55787 -0.00001 -0.00018 -0.00040 -0.00058 -2.55845 D61 2.31480 0.00002 -0.00099 0.00114 0.00015 2.31495 D62 -0.04053 -0.00001 -0.00035 0.00015 -0.00020 -0.04072 D63 3.13644 -0.00001 0.00020 -0.00060 -0.00040 3.13604 D64 -0.19941 -0.00000 -0.00025 -0.00017 -0.00042 -0.19983 D65 -0.01943 -0.00001 -0.00007 -0.00061 -0.00068 -0.02012 D66 2.92791 -0.00001 -0.00052 -0.00019 -0.00070 2.92720 D67 -2.83941 0.00001 -0.00090 0.00058 -0.00032 -2.83973 D68 0.48981 0.00001 -0.00134 0.00106 -0.00028 0.48953 D69 0.49239 0.00000 -0.00046 0.00014 -0.00033 0.49206 D70 -2.46157 -0.00000 -0.00090 0.00061 -0.00029 -2.46186 D71 -0.26226 -0.00005 0.00074 -0.00100 -0.00025 -0.26251 D72 2.67837 -0.00006 0.00123 -0.00156 -0.00033 2.67804 D73 2.73998 0.00004 0.00060 0.00129 0.00189 2.74187 D74 -0.25119 0.00004 -0.00018 0.00164 0.00146 -0.24973 D75 -0.11052 0.00000 0.00093 0.00017 0.00111 -0.10941 D76 3.00556 -0.00000 0.00146 -0.00057 0.00089 3.00645 D77 1.22409 0.00000 0.00113 -0.00012 0.00101 1.22510 D78 -1.94302 -0.00000 0.00166 -0.00086 0.00080 -1.94222 D79 -2.70597 0.00002 0.00044 0.00089 0.00133 -2.70464 D80 0.41011 0.00001 0.00097 0.00014 0.00111 0.41122 D81 0.00734 -0.00002 -0.00071 -0.00019 -0.00090 0.00643 D82 -3.13583 -0.00001 -0.00047 0.00007 -0.00040 -3.13623 D83 -3.13934 -0.00001 -0.00011 -0.00023 -0.00034 -3.13968 D84 0.00068 0.00000 0.00014 0.00003 0.00017 0.00085 D85 -3.10861 -0.00001 -0.00038 -0.00060 -0.00098 -3.10959 D86 0.03313 -0.00001 -0.00036 -0.00068 -0.00104 0.03209 D87 0.03462 -0.00002 -0.00063 -0.00087 -0.00150 0.03312 D88 -3.10682 -0.00002 -0.00062 -0.00095 -0.00157 -3.10839 D89 -3.13984 -0.00000 -0.00004 -0.00006 -0.00010 -3.13994 D90 0.00398 -0.00000 -0.00005 -0.00015 -0.00020 0.00378 D91 0.00161 -0.00000 -0.00006 0.00001 -0.00004 0.00156 D92 -3.13776 -0.00000 -0.00007 -0.00008 -0.00014 -3.13790 D93 3.14040 0.00000 0.00002 0.00009 0.00011 3.14051 D94 -0.00090 0.00000 0.00007 0.00001 0.00008 -0.00082 D95 -0.00105 0.00000 0.00004 0.00001 0.00005 -0.00099 D96 3.14084 -0.00000 0.00008 -0.00007 0.00002 3.14086 D97 -0.00106 -0.00000 0.00003 -0.00002 0.00001 -0.00105 D98 -3.14144 -0.00000 0.00002 -0.00005 -0.00003 -3.14147 D99 3.13834 0.00000 0.00004 0.00007 0.00010 3.13844 D100 -0.00204 0.00000 0.00003 0.00004 0.00006 -0.00198 D101 -0.00006 -0.00000 0.00001 0.00001 0.00002 -0.00004 D102 -3.14094 -0.00000 -0.00000 0.00004 0.00004 -3.14090 D103 3.14032 0.00000 0.00003 0.00003 0.00006 3.14038 D104 -0.00056 0.00000 0.00001 0.00007 0.00008 -0.00047 D105 0.00061 0.00000 -0.00003 0.00002 -0.00001 0.00060 D106 -3.14145 0.00000 -0.00004 0.00002 -0.00002 -3.14147 D107 3.14149 0.00000 -0.00001 -0.00002 -0.00003 3.14146 D108 -0.00058 0.00000 -0.00002 -0.00001 -0.00004 -0.00061 D109 -0.00005 -0.00000 0.00000 -0.00003 -0.00003 -0.00008 D110 3.14124 0.00000 -0.00004 0.00005 0.00001 3.14125 D111 -3.14117 -0.00000 0.00001 -0.00003 -0.00002 -3.14119 D112 0.00013 0.00000 -0.00003 0.00005 0.00002 0.00014 Item Value Threshold Converged? Maximum Force 0.000678 0.000002 NO RMS Force 0.000079 0.000001 NO Maximum Displacement 0.007483 0.000006 NO RMS Displacement 0.001399 0.000004 NO Predicted change in Energy=-3.278624D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.695434 5.290371 7.298782 2 9 0 -1.137242 7.900808 3.773174 3 9 0 3.820089 9.713361 3.908647 4 8 0 3.134224 5.682031 4.876377 5 1 0 3.379910 5.429682 3.960220 6 7 0 5.356964 7.376995 0.978216 7 7 0 4.517925 5.986393 2.532347 8 7 0 5.008416 7.105549 3.117834 9 7 0 2.008963 7.549408 8.468007 10 7 0 -0.419972 9.361236 15.450297 11 6 0 4.747093 6.200120 1.250788 12 6 0 5.498690 7.920273 2.173490 13 6 0 4.927742 7.268516 4.560073 14 6 0 3.520575 6.994682 5.053388 15 6 0 2.376069 8.047721 4.908599 16 6 0 1.035749 7.528359 4.549240 17 6 0 0.079649 8.362823 4.107723 18 6 0 0.275347 9.794287 4.218098 19 6 0 1.552064 10.219033 4.194881 20 6 0 2.586709 9.400854 4.370826 21 6 0 3.023092 7.623958 6.284783 22 6 0 2.271542 6.935449 7.353821 23 6 0 1.059609 5.492325 8.879177 24 6 0 1.319385 6.747074 9.350026 25 6 0 0.939145 7.292647 10.666131 26 6 0 0.271563 6.512135 11.616343 27 6 0 -0.080240 7.039005 12.846099 28 6 0 0.234215 8.367480 13.148513 29 6 0 0.901846 9.156748 12.208507 30 6 0 1.248620 8.619543 10.980624 31 6 0 -0.127729 8.917700 14.422366 32 1 0 4.464799 5.482025 0.494312 33 1 0 5.937401 8.881293 2.397431 34 1 0 0.830934 6.472269 4.658876 35 1 0 -0.578245 10.413017 4.488429 36 1 0 3.626823 8.429322 6.689309 37 1 0 0.539723 4.681006 9.365892 38 1 0 0.022486 5.479699 11.400189 39 1 0 -0.597087 6.426460 13.575637 40 1 0 1.145539 10.186452 12.443319 41 1 0 1.765739 9.224533 10.246739 42 1 0 5.261371 8.271680 4.806233 43 1 0 5.590069 6.541675 5.037238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.221910 0.000000 3 F 5.964060 5.280041 0.000000 4 O 2.844567 4.938163 4.202206 0.000000 5 H 3.742039 5.152292 4.306544 0.981521 0.000000 6 N 7.596732 7.089491 4.050680 4.796783 4.073465 7 N 5.582992 6.097996 4.033791 2.738931 1.908882 8 N 5.634806 6.231454 2.972910 2.937936 2.483983 9 N 2.562935 5.662469 5.361962 4.201561 5.166514 10 N 9.353828 11.789934 12.300887 11.746347 12.724704 11 C 6.835093 6.624211 4.501823 4.001831 3.131100 12 C 6.902880 6.826050 3.007263 4.231550 3.726215 13 C 4.675617 6.148417 2.761977 2.415303 2.477280 14 C 3.358216 4.914802 2.965022 1.379730 1.914165 15 C 3.712036 3.695150 2.420631 2.484417 2.959940 16 C 3.606072 2.337283 3.596824 2.814168 3.201012 17 C 4.715249 1.343952 3.981768 4.136170 4.417781 18 C 5.638485 2.403878 3.559144 5.051451 5.362330 19 C 5.826359 3.575524 2.341276 4.853046 5.131663 20 C 5.124779 4.058958 1.353697 3.792755 4.070377 21 C 2.869930 4.867567 3.262948 2.401466 3.216482 22 C 1.743907 5.037138 4.688712 2.907406 3.874576 23 C 1.715432 6.057905 7.081212 4.512474 5.439104 24 C 2.543816 6.202210 6.682888 4.943834 5.918723 25 C 3.990002 7.224549 7.734551 6.397945 7.375446 26 C 4.707595 8.088785 9.069094 7.369603 8.333651 27 C 6.081403 9.174853 10.111518 8.700036 9.670646 28 C 6.769278 9.486605 10.002251 9.167875 10.146466 29 C 6.299528 8.768701 8.815534 8.415302 9.384351 30 C 4.983873 7.626026 7.604062 7.031808 8.000230 31 C 8.199201 10.745161 11.258625 10.594140 11.572653 32 H 7.348940 6.927071 5.475175 4.583986 3.632113 33 H 7.410279 7.273554 2.731139 4.923236 4.571289 34 H 3.018832 2.588225 4.472423 2.444776 2.841195 35 H 6.269704 2.671191 4.491214 6.026205 6.385892 36 H 3.735603 5.610659 3.068908 3.328211 4.062847 37 H 2.445392 6.667671 8.115845 5.281027 6.152111 38 H 4.433525 8.085673 9.405791 7.230767 8.162594 39 H 6.778294 9.927425 11.125011 9.494946 10.453053 40 H 7.123219 9.252388 8.956432 9.027917 9.979090 41 H 4.916607 7.217104 6.680623 6.577451 7.518427 42 H 5.274174 6.492073 2.227420 3.352008 3.511778 43 H 4.674240 6.978668 3.803438 2.606921 2.698387 6 7 8 9 10 6 N 0.000000 7 N 2.247906 0.000000 8 N 2.184750 1.354948 0.000000 9 N 8.205839 6.630985 6.149640 0.000000 10 N 15.708320 14.235373 13.661814 7.611493 0.000000 11 C 1.353245 1.319314 2.091399 7.836210 15.437528 12 C 1.320575 2.197855 1.340123 7.206710 14.607551 13 C 3.609113 2.433816 1.453657 4.885706 12.311560 14 C 4.486146 2.892577 2.443835 3.775224 11.367683 15 C 4.978305 3.805680 3.320208 3.612820 10.985015 16 C 5.607853 4.309416 4.243792 4.037861 11.149512 17 C 6.214155 5.275180 5.182023 4.836939 11.397387 18 C 6.493301 5.944853 5.553542 5.109466 11.262030 19 C 5.735972 5.429143 4.774954 5.059176 11.459020 20 C 4.824947 4.332221 3.564138 4.533049 11.480260 21 C 5.802379 4.358546 3.773569 2.408419 9.943816 22 C 7.096698 5.403106 5.046087 1.298962 8.870266 23 C 9.189364 7.244743 7.168587 2.302591 7.767707 24 C 9.315903 7.569019 7.251046 1.377395 6.860942 25 C 10.648001 8.981782 8.577339 2.458085 5.386512 26 C 11.822818 10.041264 9.747541 3.742527 4.826469 27 C 13.058486 11.341278 10.978979 4.877804 3.505713 28 C 13.241592 11.692850 11.180339 5.072092 2.591085 29 C 12.212085 10.805335 10.183892 4.219075 3.506882 30 C 10.884419 9.433728 8.846000 2.834882 4.828280 31 C 14.601397 13.097604 12.548160 6.472408 1.157054 32 H 2.149659 2.100190 3.132765 8.595639 16.204653 33 H 2.148020 3.227005 2.129616 7.352444 14.526660 34 H 5.903451 4.283936 4.497467 4.130068 11.241248 35 H 7.534303 7.027959 6.635409 5.543550 11.013349 36 H 6.059485 4.903295 4.051741 2.560368 9.695356 37 H 10.041279 8.014205 8.055176 3.345534 7.735991 38 H 11.860604 9.955117 9.803076 4.102132 5.627209 39 H 13.966004 12.178312 11.884800 5.842979 3.486923 40 H 12.533065 11.280109 10.553599 4.847949 3.489086 41 H 10.110183 8.807493 8.113343 2.455420 5.645621 42 H 3.932342 3.308444 2.067496 4.950598 12.114491 43 H 4.150633 2.780703 2.083358 5.060634 12.349183 11 12 13 14 15 11 C 0.000000 12 C 2.091698 0.000000 13 C 3.482164 2.539005 0.000000 14 C 4.073750 3.614341 1.516068 0.000000 15 C 4.734445 4.153050 2.690663 1.561970 0.000000 16 C 5.139852 5.071057 3.900672 2.591011 1.481665 17 C 5.884250 5.770885 4.990604 3.821788 2.452394 18 C 6.459061 5.914022 5.304832 4.366578 2.817856 19 C 5.918408 4.994615 4.498235 3.874082 2.429604 20 C 4.964533 3.937008 3.172241 2.669767 1.471236 21 C 5.508230 4.808234 2.593965 1.469630 1.578637 22 C 6.626920 6.182248 3.869284 2.618318 2.688342 23 C 8.502401 8.400393 6.063989 4.790626 4.901898 24 C 8.811696 8.387232 6.019617 4.834010 4.747056 25 C 10.214830 9.659622 7.293383 6.185099 5.981977 26 C 11.294797 10.884538 8.487818 7.339027 7.195887 27 C 12.588014 12.075002 9.684564 8.584532 8.369878 28 C 12.908113 12.180551 9.848768 8.843970 8.519740 29 C 11.983287 11.106818 8.847136 7.920101 7.529404 30 C 10.618975 9.803962 7.522280 6.552411 6.202226 31 C 14.305229 13.516153 11.204571 10.236497 9.876114 32 H 1.080559 3.135861 4.465006 4.895392 5.516478 33 H 3.149652 1.079896 2.880535 4.056409 4.436653 34 H 5.198599 5.482865 4.174638 2.768163 2.220778 35 H 7.522635 6.964327 6.341049 5.366984 3.807773 36 H 5.983465 4.914838 2.752001 2.178467 2.209284 37 H 9.266315 9.317449 7.003272 5.730295 5.880000 38 H 11.218345 11.003508 8.605150 7.403628 7.367146 39 H 13.435528 13.015335 10.607224 9.481918 9.305143 40 H 12.415103 11.382217 9.217645 8.392811 7.928453 41 H 9.947999 8.989625 6.794295 5.917988 5.500284 42 H 4.146930 2.666672 1.085468 2.173057 2.895791 43 H 3.894158 3.179612 1.093005 2.118556 3.551692 16 17 18 19 20 16 C 0.000000 17 C 1.343650 0.000000 18 C 2.412943 1.448989 0.000000 19 C 2.762585 2.370890 1.345717 0.000000 20 C 2.437938 2.726185 2.349577 1.330739 0.000000 21 C 2.640224 3.734885 4.065909 3.642256 2.647832 22 C 3.121602 4.168806 4.689403 4.612860 3.882757 23 C 4.784805 5.653924 6.391213 6.672849 6.159047 24 C 4.872207 5.623996 6.059061 6.219660 5.782827 25 C 6.122193 6.700502 6.948090 7.128568 6.840311 26 C 7.180573 7.735712 8.093613 8.393978 8.136468 27 C 8.385867 8.839529 9.064239 9.360586 9.193541 28 C 8.677216 9.042113 9.043771 9.237560 9.146031 29 C 7.831599 8.181016 8.040248 8.109836 8.020448 30 C 6.526768 6.976329 6.932464 6.978307 6.788988 31 C 10.038056 10.331639 10.249779 10.445890 10.422814 32 H 5.691073 6.370658 7.072036 6.679632 5.823384 33 H 5.521494 6.124309 6.017245 4.924587 3.923183 34 H 1.081340 2.107698 3.396875 3.843639 3.426708 35 H 3.306043 2.186562 1.088359 2.159170 3.324942 36 H 3.479266 4.387648 4.382055 3.705384 2.720492 37 H 5.617260 6.435510 7.260532 7.644210 7.170621 38 H 7.222134 7.841922 8.382246 8.758846 8.447642 39 H 9.238841 9.687563 9.983334 10.344131 10.183915 40 H 8.330306 8.599064 8.280416 8.258514 8.237674 41 H 5.989272 6.424403 6.236217 6.136748 5.935607 42 H 4.298192 5.229385 5.246396 4.233781 2.935716 43 H 4.685457 5.877525 6.284643 5.526121 4.199901 21 22 23 24 25 21 C 0.000000 22 C 1.477063 0.000000 23 C 3.889731 2.424479 0.000000 24 C 3.614867 2.219667 1.365129 0.000000 25 C 4.863004 3.588073 2.539464 1.474572 0.000000 26 C 6.101852 4.727389 3.025410 2.507851 1.399203 27 C 7.281738 5.975510 4.407715 3.777128 2.419864 28 C 7.445902 6.307129 5.212967 4.269873 2.795428 29 C 6.476082 5.511643 4.953517 3.761886 2.419750 30 C 5.117701 4.127498 3.772440 2.483949 1.398333 31 C 8.821661 7.723351 6.623437 5.703893 4.229459 32 H 6.340028 7.346815 9.049938 9.482492 10.916707 33 H 5.018525 6.464567 8.791529 8.615076 9.791718 34 H 2.962350 3.090730 4.338608 4.724510 6.063979 35 H 4.896464 5.331531 6.795178 6.377716 7.085420 36 H 1.084778 2.123681 4.473484 3.903030 4.932621 37 H 4.931666 3.482836 1.079543 2.208339 2.944627 38 H 6.306257 4.852892 2.726039 2.737034 2.160067 39 H 8.227774 6.870160 5.066951 4.650962 3.402282 40 H 6.929585 6.143280 5.894517 4.629040 3.402221 41 H 4.454197 3.723535 4.037106 2.672289 2.142738 42 H 2.759628 4.149072 6.478309 6.205621 7.347009 43 H 3.052388 4.066231 6.032139 6.072979 7.340265 26 27 28 29 30 26 C 0.000000 27 C 1.383350 0.000000 28 C 2.406501 1.398278 0.000000 29 C 2.782426 2.419887 1.397243 0.000000 30 C 2.408308 2.782798 2.406719 1.384391 0.000000 31 C 3.717519 2.452829 1.434031 2.453231 3.718712 32 H 11.930797 13.253234 13.651099 12.783606 11.408355 33 H 11.077137 12.197569 12.180973 11.031314 9.783884 34 H 6.980030 8.257242 8.719050 8.013013 6.689525 35 H 8.169835 9.026772 8.935400 7.960432 6.978724 36 H 6.261712 7.319929 7.296227 6.198080 4.909930 37 H 2.913670 4.249277 5.290713 5.314496 4.315318 38 H 1.083830 2.129000 3.382417 3.866180 3.396773 39 H 2.144931 1.083775 2.154311 3.401517 3.866567 40 H 3.866307 3.401645 2.153247 1.083888 2.145998 41 H 3.386071 3.865338 3.391224 2.144630 1.082595 42 H 8.623908 9.730968 9.740386 8.636114 7.371994 43 H 8.460024 9.663232 9.889971 8.957965 7.647846 31 32 33 34 35 31 C 0.000000 32 H 15.062731 0.000000 33 H 13.467969 4.164786 0.000000 34 H 10.110633 5.615083 6.082231 0.000000 35 H 10.055946 8.105550 7.012281 4.188595 0.000000 36 H 8.610188 6.911350 4.895229 3.971110 5.144076 37 H 6.630460 9.734105 9.764057 5.044743 7.608906 38 H 4.579953 11.775921 11.296315 6.861785 8.512986 39 H 2.672737 14.058298 13.178696 9.030502 9.923222 40 H 2.673494 13.263781 11.206482 8.630856 8.142668 41 H 4.595131 10.788935 8.895629 6.298653 6.329683 42 H 11.042181 5.197053 2.575067 4.784179 6.227956 43 H 11.243635 4.798673 3.544437 4.774656 7.303189 36 37 38 39 40 36 H 0.000000 37 H 5.544742 0.000000 38 H 6.624494 2.245843 0.000000 39 H 8.323124 4.696903 2.452101 0.000000 40 H 6.507911 6.336206 4.950040 4.296095 0.000000 41 H 4.092835 4.787760 4.288725 4.949113 2.476873 42 H 2.498515 7.481805 8.872505 10.706485 8.884341 43 H 3.185417 6.906905 8.521322 10.545067 9.374875 41 42 43 41 H 0.000000 42 H 6.536550 0.000000 43 H 6.997294 1.776041 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3191719 0.0637247 0.0615668 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.7512544974 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000612 0.000035 0.000241 Rot= 1.000000 0.000007 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= 36143523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2036 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3236 1790. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512045 A.U. after 9 cycles NFock= 9 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 0.000019065 -0.000077713 0.000040786 2 9 0.000135734 0.000046494 0.000026106 3 9 0.000160839 0.000017684 -0.000013307 4 8 0.000025116 -0.000077357 -0.000241786 5 1 -0.000014221 -0.000026638 0.000090620 6 7 -0.000021645 0.000121512 0.000064993 7 7 -0.000100224 -0.000071319 0.000030909 8 7 -0.000029578 0.000073672 0.000080136 9 7 0.000026484 0.000022343 -0.000046021 10 7 -0.000153838 0.000249612 0.000588910 11 6 0.000062446 -0.000080559 0.000078801 12 6 0.000050149 0.000020689 -0.000195770 13 6 0.000096818 -0.000048865 -0.000061009 14 6 0.000045255 0.000175843 0.000080309 15 6 -0.000102660 -0.000074249 0.000101222 16 6 0.000128792 0.000066464 0.000035545 17 6 -0.000236350 -0.000093414 -0.000137463 18 6 0.000014908 0.000060214 0.000083843 19 6 0.000104378 -0.000127920 -0.000133196 20 6 -0.000225129 0.000072339 0.000068233 21 6 0.000010405 0.000025474 -0.000101787 22 6 -0.000028523 0.000081865 0.000036490 23 6 -0.000036688 -0.000025363 -0.000037176 24 6 -0.000005987 -0.000047540 0.000036311 25 6 -0.000002999 -0.000037949 -0.000014376 26 6 -0.000029933 -0.000041395 0.000012247 27 6 -0.000018303 -0.000036761 0.000023404 28 6 0.000016127 0.000001711 -0.000007516 29 6 0.000022960 0.000024009 -0.000034390 30 6 0.000018574 0.000091018 0.000047469 31 6 0.000145453 -0.000259865 -0.000614783 32 1 -0.000007418 0.000005493 0.000021167 33 1 -0.000015533 -0.000014237 0.000028677 34 1 -0.000009743 0.000009916 0.000027255 35 1 0.000000909 -0.000017012 0.000034325 36 1 -0.000002677 -0.000015763 -0.000005562 37 1 0.000003982 0.000033199 0.000004732 38 1 -0.000003538 0.000032155 0.000011588 39 1 0.000003703 -0.000001521 -0.000014751 40 1 0.000002707 -0.000004687 -0.000006774 41 1 -0.000010347 -0.000010740 0.000016174 42 1 0.000030840 -0.000036009 0.000012224 43 1 -0.000070309 -0.000004830 -0.000016806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614783 RMS 0.000107995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657730 RMS 0.000058298 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= -3.20D-06 DEPred=-3.28D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 4.1077D-01 3.7309D-02 Trust test= 9.76D-01 RLast= 1.24D-02 DXMaxT set to 2.44D-01 ITU= 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00345 0.00898 0.01055 0.01099 0.01172 Eigenvalues --- 0.01444 0.01589 0.01627 0.01641 0.01717 Eigenvalues --- 0.01797 0.01803 0.01872 0.02001 0.02073 Eigenvalues --- 0.02114 0.02123 0.02152 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02280 0.02332 0.02398 0.02500 0.02518 Eigenvalues --- 0.02536 0.02564 0.02662 0.02676 0.02918 Eigenvalues --- 0.03848 0.04645 0.05481 0.05729 0.06521 Eigenvalues --- 0.08373 0.09143 0.09238 0.11087 0.12706 Eigenvalues --- 0.13115 0.15700 0.15846 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16059 Eigenvalues --- 0.16728 0.17633 0.17835 0.20377 0.21023 Eigenvalues --- 0.22023 0.22783 0.22971 0.23113 0.23289 Eigenvalues --- 0.23859 0.24071 0.24408 0.24474 0.24615 Eigenvalues --- 0.24897 0.24989 0.25000 0.25897 0.26216 Eigenvalues --- 0.29270 0.29769 0.30393 0.30690 0.31029 Eigenvalues --- 0.33212 0.33245 0.34327 0.34490 0.34987 Eigenvalues --- 0.35227 0.35246 0.35363 0.35368 0.35448 Eigenvalues --- 0.35473 0.35512 0.35642 0.35802 0.35809 Eigenvalues --- 0.35928 0.36008 0.36065 0.40321 0.40606 Eigenvalues --- 0.42058 0.42414 0.42787 0.46021 0.46168 Eigenvalues --- 0.46976 0.47610 0.48026 0.48396 0.49473 Eigenvalues --- 0.50116 0.50844 0.52012 0.52371 0.53908 Eigenvalues --- 0.54651 0.56244 0.56457 0.58887 0.60622 Eigenvalues --- 0.62128 0.64933 1.42156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.19217879D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79550 -0.30031 -0.29339 -0.30516 -0.02693 RFO-DIIS coefs: 0.06706 0.06323 Iteration 1 RMS(Cart)= 0.00286364 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000349 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 3.29551 0.00007 -0.00003 0.00025 0.00022 3.29572 R2 3.24170 -0.00001 0.00015 -0.00013 0.00002 3.24172 R3 2.53970 -0.00014 -0.00064 0.00009 -0.00055 2.53915 R4 2.55812 0.00015 0.00079 -0.00013 0.00067 2.55879 R5 1.85481 -0.00008 0.00058 -0.00043 0.00015 1.85496 R6 2.60731 0.00011 -0.00021 0.00033 0.00012 2.60743 R7 2.55726 0.00009 -0.00025 0.00026 0.00001 2.55727 R8 2.49552 -0.00010 -0.00048 0.00000 -0.00048 2.49504 R9 2.56048 0.00002 0.00047 -0.00034 0.00013 2.56061 R10 2.49314 -0.00005 0.00000 -0.00006 -0.00006 2.49309 R11 2.53247 0.00007 0.00046 -0.00005 0.00041 2.53288 R12 2.74701 -0.00012 -0.00007 -0.00014 -0.00021 2.74680 R13 2.45468 -0.00002 -0.00026 0.00012 -0.00014 2.45454 R14 2.60290 0.00005 0.00017 -0.00003 0.00014 2.60304 R15 2.18651 0.00066 -0.00063 0.00090 0.00027 2.18678 R16 2.04196 -0.00002 0.00005 -0.00011 -0.00007 2.04189 R17 2.04071 -0.00001 0.00005 -0.00009 -0.00005 2.04066 R18 2.86495 -0.00003 0.00043 -0.00011 0.00032 2.86527 R19 2.05124 -0.00002 -0.00000 -0.00008 -0.00008 2.05116 R20 2.06548 -0.00005 0.00003 -0.00017 -0.00015 2.06533 R21 2.95170 -0.00001 0.00019 0.00024 0.00042 2.95212 R22 2.77720 0.00002 -0.00031 0.00006 -0.00025 2.77695 R23 2.79994 -0.00007 -0.00033 -0.00012 -0.00045 2.79949 R24 2.78023 -0.00001 -0.00019 0.00001 -0.00018 2.78005 R25 2.98319 -0.00006 0.00034 -0.00030 0.00003 2.98323 R26 2.53913 0.00004 0.00032 -0.00007 0.00026 2.53939 R27 2.04344 -0.00000 0.00001 -0.00004 -0.00003 2.04341 R28 2.73819 0.00003 -0.00039 0.00013 -0.00026 2.73794 R29 2.54304 0.00003 0.00020 0.00007 0.00027 2.54330 R30 2.05670 -0.00000 0.00017 -0.00009 0.00008 2.05678 R31 2.51473 -0.00011 -0.00006 -0.00003 -0.00010 2.51464 R32 2.79124 0.00005 -0.00002 0.00010 0.00008 2.79133 R33 2.04993 -0.00002 0.00002 -0.00006 -0.00004 2.04989 R34 2.57972 -0.00000 -0.00003 0.00005 0.00002 2.57974 R35 2.04004 -0.00002 0.00010 -0.00015 -0.00005 2.03999 R36 2.78654 0.00001 -0.00009 0.00010 0.00001 2.78654 R37 2.64411 0.00003 -0.00007 0.00012 0.00005 2.64416 R38 2.64247 0.00007 0.00024 0.00004 0.00027 2.64274 R39 2.61415 -0.00002 -0.00024 0.00009 -0.00015 2.61401 R40 2.04814 -0.00003 0.00013 -0.00018 -0.00005 2.04809 R41 2.64236 0.00002 0.00010 -0.00001 0.00009 2.64245 R42 2.04804 -0.00001 0.00011 -0.00010 0.00001 2.04805 R43 2.64041 0.00002 -0.00000 0.00004 0.00004 2.64045 R44 2.70993 -0.00002 0.00011 -0.00013 -0.00002 2.70991 R45 2.61612 -0.00005 -0.00025 0.00003 -0.00022 2.61590 R46 2.04825 -0.00001 0.00015 -0.00010 0.00005 2.04830 R47 2.04581 -0.00002 -0.00002 -0.00006 -0.00008 2.04573 A1 1.55311 0.00001 0.00024 -0.00022 0.00001 1.55312 A2 1.86948 0.00008 -0.00061 0.00082 0.00021 1.86969 A3 1.79654 0.00000 0.00076 -0.00081 -0.00005 1.79649 A4 1.79575 -0.00006 0.00043 -0.00073 -0.00030 1.79545 A5 1.90720 0.00005 -0.00044 0.00045 0.00002 1.90721 A6 2.09581 -0.00017 0.00003 -0.00065 -0.00063 2.09518 A7 2.28007 0.00012 0.00043 0.00019 0.00062 2.28069 A8 1.95535 -0.00000 0.00015 -0.00016 -0.00001 1.95534 A9 1.99855 0.00004 -0.00058 0.00090 0.00032 1.99886 A10 2.15877 -0.00001 0.00031 -0.00036 -0.00005 2.15872 A11 2.12587 -0.00003 0.00027 -0.00054 -0.00027 2.12560 A12 1.92670 -0.00003 -0.00018 0.00020 0.00002 1.92673 A13 2.21106 0.00005 0.00012 0.00005 0.00017 2.21123 A14 2.14542 -0.00002 0.00006 -0.00025 -0.00020 2.14522 A15 1.93274 -0.00021 0.00008 -0.00061 -0.00053 1.93221 A16 1.88762 0.00007 -0.00012 0.00044 0.00032 1.88794 A17 1.90176 0.00007 0.00025 -0.00014 0.00011 1.90187 A18 1.95888 0.00008 -0.00000 0.00058 0.00057 1.95945 A19 1.87578 0.00001 -0.00038 -0.00027 -0.00065 1.87513 A20 1.90638 -0.00002 0.00019 -0.00001 0.00017 1.90655 A21 1.97143 -0.00009 -0.00029 -0.00038 -0.00067 1.97076 A22 2.00901 -0.00000 0.00014 -0.00020 -0.00006 2.00896 A23 2.00433 0.00005 -0.00020 0.00042 0.00022 2.00454 A24 2.12724 0.00006 -0.00002 0.00030 0.00028 2.12752 A25 2.10540 0.00005 0.00043 0.00023 0.00067 2.10606 A26 2.03644 0.00002 -0.00052 -0.00006 -0.00057 2.03587 A27 2.15200 -0.00004 -0.00031 0.00004 -0.00026 2.15174 A28 1.94255 0.00001 0.00057 -0.00015 0.00042 1.94297 A29 2.08071 0.00001 -0.00022 0.00022 0.00000 2.08071 A30 2.10233 -0.00001 0.00021 0.00002 0.00023 2.10256 A31 2.10098 0.00004 -0.00002 0.00030 0.00029 2.10127 A32 2.08184 -0.00002 0.00012 -0.00020 -0.00008 2.08177 A33 2.10027 -0.00002 -0.00011 -0.00010 -0.00022 2.10005 A34 2.10900 0.00003 0.00037 -0.00015 0.00022 2.10922 A35 2.07244 0.00005 -0.00009 0.00018 0.00009 2.07253 A36 2.08564 -0.00008 -0.00026 -0.00017 -0.00043 2.08521 A37 2.02487 -0.00000 0.00086 -0.00029 0.00056 2.02543 A38 2.06533 -0.00001 -0.00053 0.00008 -0.00045 2.06488 A39 2.17600 0.00001 -0.00015 0.00005 -0.00010 2.17590 A40 2.14277 0.00003 -0.00072 0.00020 -0.00052 2.14225 A41 2.05733 -0.00004 -0.00048 -0.00000 -0.00048 2.05685 A42 2.11919 0.00004 -0.00010 -0.00006 -0.00016 2.11902 A43 2.09727 -0.00000 0.00064 0.00004 0.00068 2.09795 A44 2.18840 0.00003 -0.00028 0.00029 0.00001 2.18841 A45 2.02858 -0.00002 0.00007 -0.00016 -0.00009 2.02849 A46 2.15020 -0.00002 -0.00027 -0.00005 -0.00032 2.14987 A47 1.93254 0.00002 0.00011 -0.00010 0.00002 1.93255 A48 1.93837 -0.00001 0.00023 -0.00009 0.00014 1.93850 A49 1.98904 -0.00001 -0.00018 0.00017 -0.00001 1.98903 A50 2.19563 0.00002 -0.00026 0.00004 -0.00021 2.19542 A51 2.09826 -0.00000 0.00043 -0.00022 0.00022 2.09847 A52 1.93418 0.00000 -0.00030 0.00025 -0.00005 1.93413 A53 2.10062 0.00002 0.00062 -0.00026 0.00036 2.10099 A54 2.24838 -0.00002 -0.00032 0.00001 -0.00032 2.24806 A55 1.99304 0.00001 0.00010 -0.00004 0.00005 1.99309 A56 2.07729 0.00000 0.00000 -0.00001 -0.00001 2.07728 A57 2.21286 -0.00001 -0.00010 0.00006 -0.00004 2.21281 A58 2.12089 -0.00001 -0.00006 0.00000 -0.00005 2.12084 A59 2.08835 0.00000 -0.00001 0.00001 -0.00001 2.08834 A60 2.07395 0.00001 0.00007 -0.00001 0.00006 2.07401 A61 2.10899 -0.00001 -0.00004 0.00000 -0.00004 2.10895 A62 2.10086 0.00001 -0.00008 0.00012 0.00004 2.10090 A63 2.07334 -0.00001 0.00012 -0.00013 -0.00000 2.07333 A64 2.09085 -0.00002 0.00012 -0.00014 -0.00002 2.09083 A65 2.09951 -0.00000 0.00005 -0.00006 -0.00001 2.09950 A66 2.09283 0.00002 -0.00018 0.00020 0.00003 2.09286 A67 2.09281 0.00004 -0.00020 0.00026 0.00006 2.09288 A68 2.09427 -0.00002 0.00004 -0.00012 -0.00008 2.09419 A69 2.09610 -0.00001 0.00016 -0.00014 0.00001 2.09611 A70 2.09116 -0.00002 0.00023 -0.00021 0.00002 2.09117 A71 2.09246 0.00002 -0.00024 0.00022 -0.00002 2.09244 A72 2.09957 0.00000 0.00001 -0.00001 0.00000 2.09957 A73 2.10861 -0.00000 -0.00019 0.00010 -0.00008 2.10853 A74 2.07549 0.00000 -0.00010 0.00006 -0.00003 2.07546 A75 2.09908 -0.00000 0.00028 -0.00017 0.00011 2.09920 A76 3.14118 0.00000 -0.00014 -0.00009 -0.00023 3.14095 A77 3.14157 0.00002 -0.00029 0.00144 0.00115 3.14272 D1 0.00981 0.00003 -0.00028 0.00069 0.00040 0.01021 D2 3.12707 0.00002 -0.00070 0.00062 -0.00008 3.12699 D3 -0.00876 -0.00003 0.00029 -0.00062 -0.00034 -0.00910 D4 3.13691 -0.00001 0.00027 -0.00030 -0.00003 3.13688 D5 -0.81378 0.00003 -0.00126 0.00161 0.00034 -0.81344 D6 1.73956 0.00001 -0.00151 0.00130 -0.00021 1.73935 D7 2.96163 0.00000 -0.00136 0.00116 -0.00020 2.96143 D8 -0.00890 0.00004 -0.00054 0.00146 0.00091 -0.00799 D9 3.13382 -0.00001 0.00010 -0.00033 -0.00023 3.13359 D10 0.00845 -0.00003 0.00032 -0.00087 -0.00055 0.00790 D11 -3.12917 -0.00001 0.00104 -0.00089 0.00015 -3.12902 D12 0.00005 0.00002 -0.00030 0.00079 0.00048 0.00053 D13 3.12727 0.00002 0.00091 0.00029 0.00119 3.12846 D14 0.00560 -0.00004 0.00053 -0.00141 -0.00088 0.00472 D15 -3.13710 0.00001 -0.00010 0.00035 0.00024 -3.13686 D16 -0.00566 0.00000 -0.00001 0.00006 0.00005 -0.00561 D17 3.13214 -0.00001 -0.00070 0.00009 -0.00062 3.13153 D18 -3.13085 0.00001 -0.00138 0.00064 -0.00074 -3.13160 D19 0.00695 -0.00001 -0.00207 0.00066 -0.00141 0.00554 D20 -0.86962 0.00002 -0.00212 0.00076 -0.00136 -0.87098 D21 -3.02274 0.00000 -0.00209 0.00014 -0.00195 -3.02469 D22 1.19001 -0.00005 -0.00239 -0.00002 -0.00240 1.18761 D23 2.25408 0.00001 -0.00063 0.00014 -0.00048 2.25360 D24 0.10097 -0.00000 -0.00059 -0.00048 -0.00107 0.09989 D25 -1.96947 -0.00005 -0.00089 -0.00063 -0.00153 -1.97099 D26 -0.00797 -0.00002 0.00019 -0.00055 -0.00035 -0.00832 D27 -3.12672 -0.00001 0.00060 -0.00049 0.00011 -3.12662 D28 0.00097 -0.00000 0.00004 0.00005 0.00008 0.00106 D29 -3.13964 0.00000 -0.00021 0.00027 0.00005 -3.13959 D30 1.14397 -0.00003 0.00263 -0.00087 0.00176 1.14573 D31 -1.36440 0.00002 0.00285 -0.00034 0.00252 -1.36188 D32 -2.67222 -0.00000 0.00246 -0.00034 0.00211 -2.67011 D33 -3.02778 -0.00003 0.00254 -0.00034 0.00220 -3.02558 D34 0.74704 0.00002 0.00276 0.00020 0.00295 0.74999 D35 -0.56078 -0.00000 0.00236 0.00019 0.00255 -0.55824 D36 -0.93144 -0.00000 0.00251 -0.00019 0.00233 -0.92911 D37 2.84338 0.00005 0.00273 0.00035 0.00308 2.84646 D38 1.53556 0.00003 0.00233 0.00034 0.00268 1.53823 D39 -0.04079 0.00005 -0.00019 0.00019 -0.00000 -0.04079 D40 -2.56687 0.00007 0.00008 0.00053 0.00061 -2.56626 D41 2.45512 -0.00003 -0.00055 -0.00042 -0.00097 2.45415 D42 -0.07097 -0.00001 -0.00028 -0.00008 -0.00036 -0.07132 D43 0.09723 -0.00000 -0.00053 0.00039 -0.00013 0.09710 D44 2.66775 -0.00000 -0.00042 0.00044 0.00002 2.66777 D45 -2.35796 0.00002 -0.00032 0.00014 -0.00018 -2.35814 D46 0.21256 0.00002 -0.00022 0.00019 -0.00003 0.21253 D47 -2.87428 0.00004 0.00241 0.00057 0.00297 -2.87131 D48 0.28172 0.00004 0.00296 0.00034 0.00331 0.28503 D49 -0.27714 0.00000 0.00191 0.00033 0.00224 -0.27490 D50 2.87886 0.00000 0.00247 0.00010 0.00258 2.88144 D51 2.29343 0.00001 0.00291 0.00048 0.00339 2.29682 D52 -0.83376 0.00001 0.00347 0.00026 0.00373 -0.83003 D53 0.06949 -0.00002 -0.00353 -0.00057 -0.00410 0.06539 D54 3.06632 -0.00002 -0.00304 -0.00079 -0.00383 3.06249 D55 -2.48527 -0.00001 -0.00296 -0.00026 -0.00322 -2.48849 D56 0.51155 -0.00001 -0.00246 -0.00048 -0.00295 0.50861 D57 1.23539 -0.00002 -0.00381 -0.00050 -0.00431 1.23108 D58 -2.05097 -0.00002 -0.00332 -0.00071 -0.00403 -2.05501 D59 -0.20278 -0.00002 -0.00038 -0.00063 -0.00101 -0.20379 D60 -2.55845 -0.00000 -0.00059 -0.00029 -0.00087 -2.55933 D61 2.31495 -0.00001 0.00081 -0.00050 0.00031 2.31526 D62 -0.04072 0.00001 0.00060 -0.00016 0.00044 -0.04028 D63 3.13604 0.00000 -0.00058 0.00034 -0.00023 3.13580 D64 -0.19983 -0.00000 -0.00048 -0.00045 -0.00093 -0.20076 D65 -0.02012 0.00000 -0.00114 0.00057 -0.00057 -0.02069 D66 2.92720 -0.00001 -0.00104 -0.00023 -0.00127 2.92593 D67 -2.83973 0.00002 -0.00015 -0.00020 -0.00035 -2.84008 D68 0.48953 0.00000 -0.00108 0.00068 -0.00039 0.48914 D69 0.49206 0.00002 -0.00029 0.00061 0.00032 0.49238 D70 -2.46186 0.00001 -0.00123 0.00150 0.00027 -2.46159 D71 -0.26251 -0.00005 -0.00043 -0.00081 -0.00124 -0.26376 D72 2.67804 -0.00005 0.00053 -0.00176 -0.00122 2.67682 D73 2.74187 0.00003 0.00234 0.00052 0.00285 2.74472 D74 -0.24973 0.00004 0.00186 0.00074 0.00259 -0.24713 D75 -0.10941 0.00001 0.00232 -0.00001 0.00231 -0.10710 D76 3.00645 -0.00000 0.00187 -0.00007 0.00180 3.00825 D77 1.22510 0.00002 0.00210 0.00031 0.00241 1.22752 D78 -1.94222 0.00001 0.00164 0.00025 0.00190 -1.94032 D79 -2.70464 0.00001 0.00225 -0.00003 0.00223 -2.70241 D80 0.41122 0.00000 0.00180 -0.00009 0.00172 0.41294 D81 0.00643 0.00002 -0.00025 0.00047 0.00022 0.00665 D82 -3.13623 0.00002 0.00002 0.00023 0.00025 -3.13598 D83 -3.13968 0.00000 -0.00023 0.00011 -0.00012 -3.13980 D84 0.00085 -0.00000 0.00005 -0.00013 -0.00008 0.00076 D85 -3.10959 -0.00002 -0.00171 -0.00076 -0.00248 -3.11207 D86 0.03209 -0.00002 -0.00173 -0.00079 -0.00252 0.02956 D87 0.03312 -0.00001 -0.00200 -0.00051 -0.00251 0.03061 D88 -3.10839 -0.00001 -0.00202 -0.00054 -0.00256 -3.11095 D89 -3.13994 -0.00000 -0.00014 -0.00003 -0.00017 -3.14011 D90 0.00378 -0.00000 -0.00028 -0.00006 -0.00034 0.00344 D91 0.00156 -0.00000 -0.00012 -0.00000 -0.00013 0.00144 D92 -3.13790 -0.00000 -0.00026 -0.00003 -0.00029 -3.13819 D93 3.14051 0.00000 0.00014 0.00001 0.00015 3.14067 D94 -0.00082 0.00000 0.00010 0.00002 0.00011 -0.00071 D95 -0.00099 0.00000 0.00012 -0.00002 0.00011 -0.00089 D96 3.14086 0.00000 0.00008 -0.00001 0.00007 3.14092 D97 -0.00105 0.00000 0.00004 0.00003 0.00007 -0.00098 D98 -3.14147 -0.00000 -0.00002 -0.00002 -0.00004 -3.14151 D99 3.13844 0.00000 0.00018 0.00006 0.00024 3.13868 D100 -0.00198 0.00000 0.00011 0.00001 0.00012 -0.00185 D101 -0.00004 -0.00000 0.00004 -0.00004 0.00000 -0.00004 D102 -3.14090 -0.00000 0.00007 -0.00011 -0.00004 -3.14094 D103 3.14038 0.00000 0.00011 0.00001 0.00012 3.14049 D104 -0.00047 0.00000 0.00014 -0.00006 0.00008 -0.00040 D105 0.00060 0.00000 -0.00005 0.00003 -0.00002 0.00059 D106 -3.14147 0.00000 -0.00005 0.00003 -0.00002 -3.14149 D107 3.14146 0.00000 -0.00007 0.00009 0.00002 3.14148 D108 -0.00061 0.00000 -0.00008 0.00009 0.00002 -0.00060 D109 -0.00008 -0.00000 -0.00004 0.00000 -0.00004 -0.00011 D110 3.14125 0.00000 0.00000 0.00000 0.00000 3.14126 D111 -3.14119 -0.00000 -0.00004 0.00000 -0.00003 -3.14122 D112 0.00014 0.00000 0.00001 0.00000 0.00001 0.00015 Item Value Threshold Converged? Maximum Force 0.000658 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.012048 0.000006 NO RMS Displacement 0.002863 0.000004 NO Predicted change in Energy=-1.593997D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.699819 5.289079 7.300952 2 9 0 -1.135084 7.898760 3.772355 3 9 0 3.823001 9.713487 3.913375 4 8 0 3.135129 5.681724 4.876941 5 1 0 3.380190 5.429463 3.960508 6 7 0 5.351541 7.380156 0.976933 7 7 0 4.514576 5.988181 2.531256 8 7 0 5.006517 7.106720 3.116860 9 7 0 2.009942 7.549382 8.468709 10 7 0 -0.423003 9.361719 15.449611 11 6 0 4.742317 6.202973 1.249651 12 6 0 5.495543 7.922203 2.172213 13 6 0 4.928790 7.267287 4.559417 14 6 0 3.521795 6.994314 5.054214 15 6 0 2.377196 8.047684 4.910145 16 6 0 1.037206 7.527883 4.551175 17 6 0 0.081326 8.361290 4.106783 18 6 0 0.277004 9.792793 4.214872 19 6 0 1.553669 10.218171 4.192193 20 6 0 2.588013 9.400529 4.371980 21 6 0 3.025095 7.623508 6.285810 22 6 0 2.273680 6.935095 7.355065 23 6 0 1.062649 5.491403 8.880769 24 6 0 1.320789 6.746760 9.350919 25 6 0 0.939295 7.292711 10.666508 26 6 0 0.269513 6.512828 11.615724 27 6 0 -0.083253 7.039936 12.845015 28 6 0 0.232350 8.368067 13.147966 29 6 0 0.902099 9.156734 12.208930 30 6 0 1.249865 8.619379 10.981526 31 6 0 -0.130678 8.918501 14.421407 32 1 0 4.458424 5.485686 0.493057 33 1 0 5.934446 8.883057 2.396367 34 1 0 0.831987 6.472183 4.663644 35 1 0 -0.577123 10.411677 4.483326 36 1 0 3.629279 8.428632 6.690075 37 1 0 0.543479 4.680008 9.368067 38 1 0 0.019342 5.480793 11.399060 39 1 0 -0.601835 6.427922 13.573779 40 1 0 1.146622 10.186158 12.444226 41 1 0 1.768602 9.223790 10.248366 42 1 0 5.264740 8.269263 4.807066 43 1 0 5.590146 6.538111 5.034183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224759 0.000000 3 F 5.963134 5.281640 0.000000 4 O 2.844313 4.936606 4.201992 0.000000 5 H 3.741914 5.149809 4.307106 0.981600 0.000000 6 N 7.596111 7.082347 4.050131 4.796583 4.073468 7 N 5.582258 6.091740 4.033166 2.738435 1.908339 8 N 5.634243 6.227058 2.971595 2.937786 2.483922 9 N 2.562967 5.662949 5.359254 4.201784 5.166770 10 N 9.353791 11.790064 12.297846 11.746660 12.725031 11 C 6.834489 6.616916 4.501586 4.001498 3.130887 12 C 6.902523 6.821013 3.006284 4.231648 3.726455 13 C 4.674995 6.147259 2.761165 2.414963 2.476782 14 C 3.357865 4.914032 2.964142 1.379793 1.914420 15 C 3.712775 3.694977 2.420496 2.484619 2.960217 16 C 3.607294 2.337296 3.597820 2.813487 3.200286 17 C 4.718126 1.343662 3.983211 4.135085 4.415825 18 C 5.641962 2.403575 3.559675 5.050555 5.360328 19 C 5.829382 3.575657 2.341434 4.852757 5.130457 20 C 5.125601 4.059102 1.354051 3.792602 4.070162 21 C 2.869918 4.868295 3.260845 2.401571 3.216668 22 C 1.744022 5.038266 4.686692 2.907599 3.874830 23 C 1.715442 6.059809 7.079585 4.512431 5.439099 24 C 2.543789 6.203127 6.680525 4.943947 5.918863 25 C 3.989975 7.224935 7.731799 6.398129 7.375642 26 C 4.707504 8.087776 9.066293 7.369782 8.333806 27 C 6.081240 9.173717 10.108456 8.700169 9.670756 28 C 6.769136 9.486422 9.999030 9.168011 10.146609 29 C 6.299473 8.769743 8.812370 8.415473 9.384559 30 C 4.983972 7.627543 7.601109 7.032069 8.000534 31 C 8.199042 10.744812 11.255323 10.594293 11.572812 32 H 7.348197 6.918385 5.475093 4.583446 3.631662 33 H 7.409704 7.269143 2.729310 4.923206 4.571441 34 H 3.017989 2.588220 4.473826 2.444338 2.841656 35 H 6.274113 2.670496 4.491481 6.025629 6.384052 36 H 3.735342 5.611863 3.065687 3.328234 4.062954 37 H 2.445619 6.670077 8.114483 5.281127 6.152260 38 H 4.433423 8.083680 9.403137 7.230943 8.162719 39 H 6.778121 9.925504 11.121938 9.495089 10.453154 40 H 7.123249 9.254173 8.953314 9.028172 9.979401 41 H 4.916699 7.219821 6.677759 6.577677 7.518729 42 H 5.273484 6.493507 2.227796 3.351937 3.511787 43 H 4.672577 6.976553 3.802897 2.604848 2.695512 6 7 8 9 10 6 N 0.000000 7 N 2.248116 0.000000 8 N 2.184742 1.355016 0.000000 9 N 8.204976 6.630527 6.149609 0.000000 10 N 15.707653 14.235320 13.662410 7.611621 0.000000 11 C 1.353250 1.319285 2.091179 7.835400 15.436874 12 C 1.320321 2.198101 1.340342 7.206544 14.607898 13 C 3.609106 2.433335 1.453545 4.886903 12.313597 14 C 4.485651 2.891926 2.443435 3.775258 11.367951 15 C 4.976191 3.803821 3.318827 3.612002 10.983995 16 C 5.604509 4.306142 4.241470 4.036552 11.147693 17 C 6.207556 5.269501 5.177972 4.837887 11.398024 18 C 6.485059 5.938573 5.548776 5.111859 11.264777 19 C 5.728531 5.423882 4.770705 5.061542 11.461684 20 C 4.821342 4.329437 3.561747 4.532560 11.479618 21 C 5.801357 4.357697 3.772975 2.408543 9.944145 22 C 7.095905 5.402536 5.045813 1.298888 8.870303 23 C 9.188722 7.244232 7.168402 2.302701 7.767638 24 C 9.315138 7.568588 7.251044 1.377471 6.860967 25 C 10.647226 8.981467 8.577532 2.458146 5.386532 26 C 11.822146 10.041084 9.747953 3.742625 4.826432 27 C 13.057722 11.341069 10.979399 4.877813 3.505714 28 C 13.240700 11.692556 11.180642 5.072034 2.591216 29 C 12.211123 10.804957 10.184033 4.219022 3.507125 30 C 10.883533 9.433377 8.846102 2.834935 4.828389 31 C 14.600517 13.097360 12.548549 6.472353 1.157195 32 H 2.149607 2.099979 3.132491 8.594471 16.203410 33 H 2.147856 3.227156 2.129680 7.352127 14.526991 34 H 5.902764 4.282850 4.496874 4.126312 11.236614 35 H 7.525554 7.021630 6.630761 5.546974 11.017513 36 H 6.058505 4.902584 4.051185 2.561030 9.696448 37 H 10.040886 8.013920 8.055136 3.345544 7.735483 38 H 11.860044 9.955025 9.803590 4.102256 5.627097 39 H 13.965313 12.178192 11.885349 5.843012 3.486817 40 H 12.532111 11.279765 10.553742 4.847953 3.489378 41 H 10.109200 8.807005 8.113227 2.455416 5.645804 42 H 3.932933 3.308382 2.067602 4.951724 12.116421 43 H 4.150573 2.779194 2.083283 5.063250 12.353617 11 12 13 14 15 11 C 0.000000 12 C 2.091464 0.000000 13 C 3.481678 2.539462 0.000000 14 C 4.073156 3.614221 1.516237 0.000000 15 C 4.732438 4.151639 2.691220 1.562194 0.000000 16 C 5.136468 5.068701 3.900309 2.590546 1.481427 17 C 5.877617 5.766204 4.989953 3.821398 2.452501 18 C 6.451230 5.908022 5.304339 4.366309 2.817733 19 C 5.911671 4.989004 4.498224 3.874256 2.429952 20 C 4.961283 3.934228 3.172552 2.669693 1.471141 21 C 5.507237 4.807703 2.594491 1.469497 1.578655 22 C 6.626179 6.181968 3.869833 2.618246 2.688159 23 C 8.501779 8.400242 6.064231 4.790476 4.901883 24 C 8.810965 8.387136 6.020557 4.833982 4.746459 25 C 10.214093 9.659643 7.294743 6.185159 5.981075 26 C 11.294134 10.884743 8.489378 7.339113 7.194644 27 C 12.587260 12.075184 9.686248 8.584581 8.368484 28 C 12.907259 12.180606 9.850454 8.844007 8.518492 29 C 11.982394 11.106731 8.848689 7.920153 7.528490 30 C 10.618174 9.803868 7.523704 6.552520 6.201562 31 C 14.304381 13.516276 11.206407 10.236569 9.874809 32 H 1.080524 3.135570 4.464373 4.894629 5.514165 33 H 3.149441 1.079871 2.881119 4.056155 4.435196 34 H 5.197933 5.482568 4.174548 2.767713 2.220504 35 H 7.514405 6.958160 6.340982 5.367067 3.807708 36 H 5.982527 4.914315 2.752664 2.178271 2.209295 37 H 9.265977 9.317461 7.003433 5.730244 5.880206 38 H 11.217778 11.003816 8.606681 7.403714 7.365760 39 H 13.434831 13.015629 10.609009 9.481989 9.303591 40 H 12.414237 11.382129 9.219264 8.392949 7.927784 41 H 9.947120 8.989353 6.795501 5.918062 5.500020 42 H 4.147008 2.667615 1.085426 2.173576 2.897867 43 H 3.892790 3.180492 1.092928 2.118159 3.552076 16 17 18 19 20 16 C 0.000000 17 C 1.343785 0.000000 18 C 2.412639 1.448853 0.000000 19 C 2.762835 2.371307 1.345858 0.000000 20 C 2.438015 2.726505 2.349323 1.330688 0.000000 21 C 2.640038 3.736075 4.067750 3.644256 2.647940 22 C 3.121228 4.170346 4.691904 4.615275 3.882778 23 C 4.784692 5.655987 6.394513 6.675791 6.159316 24 C 4.871151 5.625294 6.061913 6.222329 5.782575 25 C 6.120636 6.701340 6.950730 7.131096 6.839755 26 C 7.178268 7.735400 8.095112 8.395679 8.135483 27 C 8.383394 8.839104 9.065726 9.362266 9.192409 28 C 8.675167 9.042447 9.046105 9.239840 9.145111 29 C 7.830237 8.182370 8.043648 8.112907 8.019945 30 C 6.525795 6.978122 6.936207 6.981653 6.788736 31 C 10.035897 10.331838 10.252021 10.448109 10.421833 32 H 5.687146 6.362948 7.063098 6.672153 5.819835 33 H 5.519299 6.120195 6.011758 4.919221 3.920387 34 H 1.081326 2.107679 3.396448 3.843894 3.426939 35 H 3.305590 2.186190 1.088401 2.159277 3.324591 36 H 3.479236 4.389294 4.384668 3.708102 2.720732 37 H 5.617526 6.437898 7.264090 7.647314 7.171075 38 H 7.219428 7.840816 8.382857 8.759900 8.446434 39 H 9.236003 9.686518 9.984180 10.345353 10.182565 40 H 8.329385 8.601044 8.284518 8.262128 8.237474 41 H 5.989076 6.427274 6.241129 6.141028 5.935873 42 H 4.299671 5.231314 5.248747 4.236550 2.938354 43 H 4.684252 5.876322 6.284402 5.526748 4.200565 21 22 23 24 25 21 C 0.000000 22 C 1.477106 0.000000 23 C 3.889843 2.424586 0.000000 24 C 3.615002 2.219663 1.365137 0.000000 25 C 4.863178 3.588054 2.539447 1.474576 0.000000 26 C 6.102035 4.727390 3.025286 2.507837 1.399227 27 C 7.281865 5.975423 4.407527 3.777035 2.419792 28 C 7.446005 6.306992 5.212827 4.269766 2.795317 29 C 6.476206 5.511526 4.953492 3.761848 2.419717 30 C 5.117905 4.127497 3.772594 2.484071 1.398477 31 C 8.821783 7.723213 6.623269 5.703776 4.229338 32 H 6.338825 7.345818 9.049035 9.481392 10.915527 33 H 5.017824 6.464089 8.791200 8.614836 9.791628 34 H 2.960860 3.088124 4.335813 4.720685 6.059633 35 H 4.898858 5.334846 6.799666 6.381783 7.089373 36 H 1.084756 2.123797 4.473706 3.903576 4.933391 37 H 4.931827 3.482986 1.079518 2.208160 2.944289 38 H 6.306433 4.852930 2.725874 2.737027 2.160091 39 H 8.227912 6.870096 5.066747 4.650880 3.402230 40 H 6.929786 6.143226 5.894574 4.629075 3.402249 41 H 4.454384 3.723496 4.037252 2.672382 2.142816 42 H 2.760379 4.149547 6.478359 6.206397 7.348210 43 H 3.053546 4.067313 6.032417 6.074961 7.343223 26 27 28 29 30 26 C 0.000000 27 C 1.383273 0.000000 28 C 2.406462 1.398327 0.000000 29 C 2.782498 2.419991 1.397265 0.000000 30 C 2.408496 2.782883 2.406649 1.384273 0.000000 31 C 3.717428 2.452808 1.434021 2.453250 3.718622 32 H 11.929615 13.251921 13.649709 12.782243 11.407141 33 H 11.077274 12.197707 12.180969 11.031129 9.783649 34 H 6.974915 8.251960 8.714222 8.008936 6.685858 35 H 8.172449 9.029419 8.939104 7.965421 6.984041 36 H 6.262615 7.320837 7.297065 6.198823 4.910656 37 H 2.913117 4.248673 5.290201 5.314150 4.315191 38 H 1.083802 2.128906 3.382366 3.866224 3.396946 39 H 2.144863 1.083782 2.154378 3.401624 3.866659 40 H 3.866405 3.401755 2.153276 1.083914 2.145914 41 H 3.386185 3.865381 3.391167 2.144559 1.082555 42 H 8.625264 9.732467 9.741937 8.637583 7.373314 43 H 8.463242 9.666871 9.893846 8.961694 7.651183 31 32 33 34 35 31 C 0.000000 32 H 15.061308 0.000000 33 H 13.468057 4.164536 0.000000 34 H 10.105697 5.614092 6.081773 0.000000 35 H 10.059540 8.095947 7.006612 4.187806 0.000000 36 H 8.611082 6.910242 4.894510 3.969756 5.147429 37 H 6.629899 9.733535 9.763849 5.042491 7.613703 38 H 4.579839 11.774820 11.296563 6.856316 8.514503 39 H 2.672722 14.057003 13.178968 9.024871 9.925082 40 H 2.673517 13.262463 11.206284 8.627286 8.148502 41 H 4.595077 10.787707 8.895181 6.295849 6.336339 42 H 11.043894 5.197030 2.576183 4.785328 6.230738 43 H 11.247846 4.796897 3.546179 4.773021 7.303640 36 37 38 39 40 36 H 0.000000 37 H 5.544906 0.000000 38 H 6.625401 2.245197 0.000000 39 H 8.324094 4.696272 2.452003 0.000000 40 H 6.508666 6.335947 4.950110 4.296199 0.000000 41 H 4.093389 4.787673 4.288827 4.949163 2.476855 42 H 2.499171 7.481697 8.873790 10.708058 8.885921 43 H 3.187640 6.906804 8.524285 10.548814 9.378800 41 42 43 41 H 0.000000 42 H 6.537725 0.000000 43 H 7.000341 1.776052 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193734 0.0637262 0.0615714 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8744716568 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.004917 -0.002167 0.001406 Rot= 1.000000 0.000039 0.000010 -0.000146 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2395 2010. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2476 1671. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512223 A.U. after 9 cycles NFock= 9 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 -0.000020356 -0.000060809 0.000024415 2 9 -0.000034469 -0.000043728 -0.000014214 3 9 -0.000005927 -0.000023353 0.000045875 4 8 0.000016177 -0.000061066 -0.000224126 5 1 -0.000038861 0.000033094 0.000140180 6 7 0.000026271 -0.000031037 -0.000058381 7 7 0.000120417 0.000047754 -0.000053242 8 7 0.000037139 0.000074963 0.000007228 9 7 -0.000015909 0.000022714 0.000016196 10 7 -0.000101071 0.000136908 0.000262845 11 6 -0.000147265 -0.000155108 -0.000043449 12 6 -0.000035480 0.000040543 0.000170424 13 6 -0.000060238 0.000017398 -0.000031422 14 6 0.000129314 0.000089627 0.000018949 15 6 -0.000101897 -0.000050239 0.000141077 16 6 0.000016125 0.000068169 -0.000000823 17 6 0.000051972 -0.000010658 -0.000034061 18 6 -0.000007412 0.000050086 0.000064817 19 6 0.000032865 -0.000075793 -0.000071800 20 6 0.000010830 0.000070658 -0.000049847 21 6 -0.000027323 0.000001197 -0.000067814 22 6 0.000015189 -0.000007903 0.000013134 23 6 0.000014855 0.000034036 -0.000021012 24 6 -0.000005895 -0.000008833 0.000014854 25 6 0.000017326 0.000034348 -0.000004453 26 6 0.000010125 -0.000018085 -0.000056031 27 6 -0.000029936 0.000031459 0.000086103 28 6 -0.000025915 -0.000012889 -0.000014953 29 6 -0.000003378 0.000070920 0.000049737 30 6 -0.000000545 -0.000083484 -0.000031630 31 6 0.000125686 -0.000163121 -0.000272649 32 1 0.000002759 -0.000010412 -0.000012961 33 1 0.000007576 -0.000003260 0.000029692 34 1 -0.000005855 -0.000005971 -0.000000624 35 1 0.000021740 0.000000104 0.000012850 36 1 0.000001651 0.000011753 -0.000010838 37 1 0.000006281 0.000000408 -0.000015566 38 1 -0.000003580 0.000015929 0.000006212 39 1 0.000005851 0.000006984 -0.000013375 40 1 -0.000003563 -0.000020783 -0.000006841 41 1 0.000001024 0.000004290 -0.000001897 42 1 0.000007698 -0.000004635 0.000019118 43 1 -0.000003999 -0.000012177 -0.000011696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272649 RMS 0.000065625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311527 RMS 0.000035349 Search for a local minimum. Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.78D-06 DEPred=-1.59D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 4.1077D-01 5.2601D-02 Trust test= 1.11D+00 RLast= 1.75D-02 DXMaxT set to 2.44D-01 ITU= 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00255 0.00763 0.01067 0.01105 0.01171 Eigenvalues --- 0.01447 0.01564 0.01621 0.01672 0.01753 Eigenvalues --- 0.01803 0.01808 0.01867 0.02004 0.02065 Eigenvalues --- 0.02114 0.02123 0.02149 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02306 0.02398 0.02424 0.02479 0.02522 Eigenvalues --- 0.02543 0.02589 0.02639 0.02849 0.02959 Eigenvalues --- 0.03797 0.04644 0.05482 0.05747 0.06571 Eigenvalues --- 0.08403 0.09195 0.09261 0.11173 0.12855 Eigenvalues --- 0.13177 0.15763 0.15838 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16019 0.16068 Eigenvalues --- 0.16710 0.17745 0.17832 0.20360 0.21026 Eigenvalues --- 0.22030 0.22700 0.22993 0.23083 0.23349 Eigenvalues --- 0.23924 0.24133 0.24399 0.24572 0.24665 Eigenvalues --- 0.24945 0.24991 0.25002 0.25898 0.26872 Eigenvalues --- 0.29245 0.30216 0.30445 0.31020 0.32141 Eigenvalues --- 0.33222 0.33441 0.34299 0.34505 0.34997 Eigenvalues --- 0.35210 0.35247 0.35344 0.35372 0.35452 Eigenvalues --- 0.35474 0.35521 0.35635 0.35746 0.35807 Eigenvalues --- 0.35944 0.36024 0.36184 0.40326 0.40605 Eigenvalues --- 0.42134 0.42745 0.43318 0.46012 0.46273 Eigenvalues --- 0.47028 0.47905 0.47993 0.48778 0.49509 Eigenvalues --- 0.50156 0.51254 0.51980 0.52647 0.54586 Eigenvalues --- 0.55140 0.56099 0.57148 0.59006 0.61516 Eigenvalues --- 0.64940 0.67342 1.34902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.76098203D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07512 0.50357 -0.26411 -0.22184 -0.22384 RFO-DIIS coefs: 0.05228 0.02034 0.05848 Iteration 1 RMS(Cart)= 0.00146597 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29572 0.00004 0.00003 0.00012 0.00016 3.29588 R2 3.24172 -0.00001 0.00009 -0.00010 -0.00001 3.24170 R3 2.53915 0.00005 -0.00053 0.00032 -0.00021 2.53894 R4 2.55879 -0.00003 0.00061 -0.00032 0.00028 2.55907 R5 1.85496 -0.00015 0.00033 -0.00040 -0.00006 1.85489 R6 2.60743 0.00004 -0.00004 0.00013 0.00009 2.60752 R7 2.55727 0.00008 -0.00013 0.00020 0.00007 2.55734 R8 2.49504 0.00016 -0.00039 0.00031 -0.00007 2.49497 R9 2.56061 0.00004 0.00035 -0.00023 0.00011 2.56072 R10 2.49309 -0.00004 -0.00002 -0.00003 -0.00006 2.49303 R11 2.53288 -0.00011 0.00037 -0.00029 0.00008 2.53296 R12 2.74680 -0.00003 -0.00006 -0.00002 -0.00008 2.74672 R13 2.45454 0.00003 -0.00019 0.00014 -0.00005 2.45450 R14 2.60304 -0.00001 0.00019 -0.00013 0.00006 2.60311 R15 2.18678 0.00031 -0.00025 0.00046 0.00021 2.18699 R16 2.04189 0.00002 0.00001 -0.00002 -0.00000 2.04189 R17 2.04066 0.00001 0.00001 -0.00002 -0.00001 2.04065 R18 2.86527 -0.00005 0.00036 -0.00024 0.00012 2.86539 R19 2.05116 0.00000 0.00000 -0.00003 -0.00003 2.05112 R20 2.06533 -0.00000 -0.00004 -0.00001 -0.00006 2.06528 R21 2.95212 -0.00002 -0.00012 0.00030 0.00018 2.95230 R22 2.77695 0.00002 -0.00015 0.00007 -0.00008 2.77687 R23 2.79949 -0.00004 -0.00013 -0.00010 -0.00023 2.79926 R24 2.78005 0.00000 -0.00001 -0.00001 -0.00002 2.78003 R25 2.98323 -0.00003 0.00001 -0.00015 -0.00014 2.98308 R26 2.53939 -0.00003 0.00022 -0.00014 0.00008 2.53947 R27 2.04341 0.00001 0.00000 -0.00000 0.00000 2.04341 R28 2.73794 0.00004 -0.00010 0.00004 -0.00005 2.73788 R29 2.54330 -0.00000 -0.00001 0.00009 0.00008 2.54338 R30 2.05678 -0.00001 0.00010 -0.00008 0.00002 2.05680 R31 2.51464 -0.00006 -0.00023 0.00011 -0.00012 2.51451 R32 2.79133 0.00004 -0.00000 0.00008 0.00008 2.79140 R33 2.04989 0.00001 -0.00001 0.00000 -0.00001 2.04988 R34 2.57974 -0.00001 -0.00003 0.00003 -0.00000 2.57973 R35 2.03999 -0.00001 0.00005 -0.00008 -0.00003 2.03996 R36 2.78654 0.00001 -0.00006 0.00007 0.00001 2.78655 R37 2.64416 0.00000 -0.00003 0.00004 0.00002 2.64417 R38 2.64274 -0.00004 0.00023 -0.00016 0.00007 2.64281 R39 2.61401 0.00006 -0.00020 0.00020 -0.00000 2.61400 R40 2.04809 -0.00002 0.00006 -0.00010 -0.00004 2.04805 R41 2.64245 -0.00003 0.00010 -0.00009 0.00001 2.64247 R42 2.04805 -0.00002 0.00007 -0.00008 -0.00001 2.04804 R43 2.64045 0.00000 0.00002 0.00000 0.00002 2.64047 R44 2.70991 -0.00002 0.00006 -0.00009 -0.00004 2.70987 R45 2.61590 0.00005 -0.00023 0.00018 -0.00005 2.61585 R46 2.04830 -0.00002 0.00010 -0.00011 -0.00001 2.04829 R47 2.04573 0.00000 -0.00004 0.00001 -0.00003 2.04571 A1 1.55312 -0.00002 0.00021 -0.00024 -0.00003 1.55310 A2 1.86969 0.00001 -0.00043 0.00050 0.00007 1.86976 A3 1.79649 0.00004 0.00051 -0.00037 0.00015 1.79664 A4 1.79545 0.00011 0.00025 -0.00010 0.00015 1.79559 A5 1.90721 -0.00000 -0.00028 0.00017 -0.00011 1.90711 A6 2.09518 -0.00003 -0.00018 -0.00004 -0.00021 2.09497 A7 2.28069 0.00003 0.00047 -0.00014 0.00033 2.28102 A8 1.95534 0.00000 0.00009 -0.00009 0.00000 1.95534 A9 1.99886 -0.00012 -0.00035 0.00019 -0.00017 1.99870 A10 2.15872 0.00005 0.00022 -0.00011 0.00011 2.15883 A11 2.12560 0.00006 0.00013 -0.00008 0.00005 2.12566 A12 1.92673 -0.00003 -0.00013 0.00011 -0.00002 1.92670 A13 2.21123 0.00004 0.00015 0.00004 0.00019 2.21141 A14 2.14522 -0.00001 -0.00002 -0.00015 -0.00017 2.14506 A15 1.93221 -0.00004 0.00002 -0.00014 -0.00012 1.93209 A16 1.88794 0.00004 0.00010 0.00013 0.00023 1.88817 A17 1.90187 -0.00001 0.00006 -0.00014 -0.00008 1.90178 A18 1.95945 -0.00000 0.00016 0.00001 0.00017 1.95963 A19 1.87513 0.00002 -0.00045 0.00019 -0.00026 1.87487 A20 1.90655 -0.00001 0.00011 -0.00006 0.00005 1.90660 A21 1.97076 -0.00002 -0.00030 -0.00000 -0.00030 1.97046 A22 2.00896 -0.00000 0.00009 -0.00021 -0.00013 2.00883 A23 2.00454 0.00003 -0.00023 0.00041 0.00017 2.00471 A24 2.12752 0.00001 0.00011 0.00003 0.00013 2.12765 A25 2.10606 0.00001 0.00047 -0.00010 0.00037 2.10643 A26 2.03587 0.00004 -0.00030 0.00003 -0.00027 2.03560 A27 2.15174 -0.00006 -0.00023 -0.00014 -0.00037 2.15136 A28 1.94297 0.00000 0.00030 -0.00013 0.00016 1.94314 A29 2.08071 0.00003 -0.00005 0.00024 0.00019 2.08090 A30 2.10256 -0.00002 0.00011 0.00010 0.00020 2.10276 A31 2.10127 0.00001 0.00014 0.00003 0.00017 2.10144 A32 2.08177 -0.00000 -0.00002 -0.00002 -0.00004 2.08173 A33 2.10005 -0.00001 -0.00012 -0.00001 -0.00013 2.09993 A34 2.10922 -0.00003 0.00035 -0.00028 0.00006 2.10928 A35 2.07253 0.00005 -0.00000 0.00016 0.00015 2.07268 A36 2.08521 -0.00002 -0.00032 0.00004 -0.00028 2.08493 A37 2.02543 -0.00002 0.00026 -0.00013 0.00013 2.02557 A38 2.06488 0.00002 -0.00027 0.00018 -0.00009 2.06479 A39 2.17590 -0.00000 0.00005 -0.00007 -0.00002 2.17587 A40 2.14225 0.00001 0.00002 -0.00015 -0.00013 2.14212 A41 2.05685 -0.00004 -0.00028 0.00003 -0.00025 2.05660 A42 2.11902 0.00004 0.00014 -0.00010 0.00004 2.11906 A43 2.09795 -0.00001 0.00015 0.00009 0.00024 2.09819 A44 2.18841 0.00005 -0.00025 0.00034 0.00009 2.18850 A45 2.02849 -0.00004 0.00000 -0.00010 -0.00009 2.02839 A46 2.14987 0.00001 -0.00011 0.00004 -0.00007 2.14981 A47 1.93255 -0.00001 0.00022 -0.00029 -0.00007 1.93248 A48 1.93850 -0.00001 0.00013 -0.00011 0.00002 1.93852 A49 1.98903 -0.00000 -0.00016 0.00016 -0.00000 1.98902 A50 2.19542 0.00004 -0.00022 0.00017 -0.00004 2.19538 A51 2.09847 -0.00004 0.00037 -0.00032 0.00005 2.09852 A52 1.93413 0.00003 -0.00025 0.00028 0.00004 1.93417 A53 2.10099 -0.00003 0.00050 -0.00041 0.00010 2.10109 A54 2.24806 -0.00000 -0.00026 0.00012 -0.00014 2.24792 A55 1.99309 -0.00001 0.00011 -0.00012 -0.00001 1.99308 A56 2.07728 -0.00001 0.00001 -0.00003 -0.00002 2.07727 A57 2.21281 0.00002 -0.00012 0.00014 0.00002 2.21284 A58 2.12084 0.00002 -0.00008 0.00010 0.00001 2.12085 A59 2.08834 -0.00001 0.00001 -0.00002 -0.00002 2.08832 A60 2.07401 -0.00001 0.00008 -0.00008 0.00000 2.07401 A61 2.10895 0.00001 -0.00005 0.00005 -0.00000 2.10895 A62 2.10090 0.00000 -0.00003 0.00005 0.00002 2.10092 A63 2.07333 -0.00001 0.00008 -0.00010 -0.00002 2.07331 A64 2.09083 -0.00001 0.00006 -0.00008 -0.00003 2.09080 A65 2.09950 0.00000 0.00001 -0.00002 -0.00000 2.09950 A66 2.09286 0.00001 -0.00007 0.00010 0.00003 2.09288 A67 2.09288 0.00001 -0.00007 0.00012 0.00004 2.09292 A68 2.09419 -0.00001 -0.00001 -0.00003 -0.00004 2.09415 A69 2.09611 -0.00000 0.00009 -0.00009 -0.00000 2.09611 A70 2.09117 -0.00001 0.00012 -0.00014 -0.00002 2.09115 A71 2.09244 0.00001 -0.00012 0.00013 0.00001 2.09245 A72 2.09957 0.00000 -0.00000 0.00001 0.00001 2.09958 A73 2.10853 0.00002 -0.00014 0.00014 0.00000 2.10853 A74 2.07546 -0.00001 -0.00004 0.00001 -0.00003 2.07543 A75 2.09920 -0.00001 0.00018 -0.00015 0.00003 2.09923 A76 3.14095 0.00002 0.00029 -0.00003 0.00025 3.14120 A77 3.14272 -0.00005 -0.00015 -0.00150 -0.00165 3.14107 D1 0.01021 0.00001 -0.00012 0.00005 -0.00007 0.01014 D2 3.12699 0.00001 -0.00045 0.00044 -0.00001 3.12698 D3 -0.00910 -0.00001 0.00013 -0.00004 0.00008 -0.00902 D4 3.13688 -0.00000 0.00016 -0.00005 0.00011 3.13699 D5 -0.81344 0.00002 -0.00049 0.00088 0.00039 -0.81305 D6 1.73935 -0.00000 -0.00061 0.00061 0.00000 1.73935 D7 2.96143 -0.00001 -0.00059 0.00051 -0.00008 2.96135 D8 -0.00799 -0.00002 -0.00035 -0.00021 -0.00056 -0.00855 D9 3.13359 0.00001 0.00005 0.00009 0.00014 3.13373 D10 0.00790 0.00001 0.00021 -0.00007 0.00015 0.00805 D11 -3.12902 0.00000 0.00063 -0.00035 0.00028 -3.12875 D12 0.00053 -0.00002 -0.00018 -0.00041 -0.00059 -0.00005 D13 3.12846 -0.00002 0.00074 -0.00074 0.00000 3.12846 D14 0.00472 0.00003 0.00033 0.00039 0.00072 0.00544 D15 -3.13686 -0.00000 -0.00006 0.00010 0.00003 -3.13683 D16 -0.00561 0.00001 -0.00002 0.00031 0.00028 -0.00532 D17 3.13153 0.00001 -0.00042 0.00058 0.00016 3.13169 D18 -3.13160 0.00000 -0.00107 0.00068 -0.00038 -3.13198 D19 0.00554 0.00001 -0.00146 0.00096 -0.00051 0.00503 D20 -0.87098 -0.00002 -0.00207 0.00017 -0.00190 -0.87288 D21 -3.02469 -0.00001 -0.00235 0.00015 -0.00220 -3.02688 D22 1.18761 -0.00002 -0.00257 0.00023 -0.00234 1.18527 D23 2.25360 -0.00001 -0.00093 -0.00024 -0.00117 2.25243 D24 0.09989 -0.00001 -0.00121 -0.00026 -0.00147 0.09842 D25 -1.97099 -0.00002 -0.00143 -0.00018 -0.00161 -1.97261 D26 -0.00832 -0.00000 0.00008 -0.00005 0.00004 -0.00829 D27 -3.12662 -0.00001 0.00040 -0.00042 -0.00002 -3.12664 D28 0.00106 -0.00000 0.00002 0.00001 0.00003 0.00109 D29 -3.13959 0.00000 -0.00014 0.00011 -0.00004 -3.13963 D30 1.14573 -0.00004 0.00067 -0.00053 0.00014 1.14588 D31 -1.36188 -0.00002 0.00082 -0.00015 0.00067 -1.36121 D32 -2.67011 -0.00001 0.00046 0.00007 0.00054 -2.66957 D33 -3.02558 -0.00002 0.00092 -0.00044 0.00048 -3.02511 D34 0.74999 0.00000 0.00107 -0.00006 0.00100 0.75099 D35 -0.55824 0.00001 0.00072 0.00016 0.00087 -0.55736 D36 -0.92911 -0.00002 0.00086 -0.00039 0.00047 -0.92864 D37 2.84646 0.00001 0.00100 -0.00001 0.00100 2.84746 D38 1.53823 0.00002 0.00065 0.00021 0.00086 1.53910 D39 -0.04079 0.00001 -0.00038 0.00023 -0.00015 -0.04094 D40 -2.56626 0.00004 -0.00005 0.00071 0.00066 -2.56560 D41 2.45415 -0.00002 -0.00066 -0.00009 -0.00074 2.45341 D42 -0.07132 0.00000 -0.00033 0.00040 0.00007 -0.07125 D43 0.09710 0.00002 -0.00029 0.00049 0.00020 0.09730 D44 2.66777 0.00002 -0.00047 0.00071 0.00024 2.66801 D45 -2.35814 0.00000 -0.00007 0.00003 -0.00004 -2.35818 D46 0.21253 0.00000 -0.00025 0.00025 0.00000 0.21253 D47 -2.87131 0.00004 0.00156 0.00029 0.00184 -2.86947 D48 0.28503 0.00003 0.00187 -0.00008 0.00179 0.28682 D49 -0.27490 -0.00001 0.00111 -0.00015 0.00096 -0.27394 D50 2.88144 -0.00002 0.00143 -0.00052 0.00091 2.88235 D51 2.29682 -0.00000 0.00173 0.00020 0.00193 2.29875 D52 -0.83003 -0.00001 0.00205 -0.00017 0.00188 -0.82815 D53 0.06539 -0.00002 -0.00226 -0.00028 -0.00254 0.06285 D54 3.06249 -0.00001 -0.00215 -0.00011 -0.00226 3.06023 D55 -2.48849 -0.00000 -0.00178 0.00013 -0.00165 -2.49014 D56 0.50861 0.00001 -0.00166 0.00030 -0.00137 0.50724 D57 1.23108 -0.00003 -0.00234 -0.00029 -0.00263 1.22845 D58 -2.05501 -0.00002 -0.00223 -0.00012 -0.00235 -2.05736 D59 -0.20379 -0.00001 -0.00009 -0.00057 -0.00065 -0.20444 D60 -2.55933 0.00000 -0.00047 -0.00005 -0.00052 -2.55984 D61 2.31526 0.00000 0.00064 -0.00024 0.00040 2.31566 D62 -0.04028 0.00002 0.00026 0.00027 0.00053 -0.03975 D63 3.13580 -0.00000 -0.00051 0.00029 -0.00022 3.13559 D64 -0.20076 -0.00000 -0.00039 -0.00019 -0.00058 -0.20134 D65 -0.02069 0.00000 -0.00083 0.00066 -0.00017 -0.02085 D66 2.92593 0.00000 -0.00071 0.00019 -0.00052 2.92541 D67 -2.84008 0.00001 0.00029 -0.00008 0.00022 -2.83986 D68 0.48914 0.00000 0.00003 0.00008 0.00011 0.48925 D69 0.49238 0.00002 0.00014 0.00044 0.00058 0.49296 D70 -2.46159 0.00001 -0.00012 0.00059 0.00047 -2.46111 D71 -0.26376 -0.00003 -0.00080 -0.00030 -0.00109 -0.26485 D72 2.67682 -0.00002 -0.00056 -0.00043 -0.00099 2.67583 D73 2.74472 0.00002 0.00165 0.00014 0.00178 2.74650 D74 -0.24713 0.00002 0.00157 -0.00005 0.00152 -0.24562 D75 -0.10710 -0.00001 0.00104 -0.00013 0.00091 -0.10619 D76 3.00825 -0.00001 0.00068 0.00029 0.00097 3.00922 D77 1.22752 0.00002 0.00082 0.00026 0.00108 1.22859 D78 -1.94032 0.00002 0.00047 0.00068 0.00114 -1.93918 D79 -2.70241 0.00000 0.00123 -0.00033 0.00090 -2.70151 D80 0.41294 0.00000 0.00088 0.00009 0.00097 0.41391 D81 0.00665 0.00001 -0.00011 0.00003 -0.00008 0.00657 D82 -3.13598 0.00000 0.00007 -0.00007 -0.00001 -3.13598 D83 -3.13980 -0.00000 -0.00015 0.00004 -0.00011 -3.13991 D84 0.00076 -0.00000 0.00003 -0.00007 -0.00004 0.00072 D85 -3.11207 -0.00001 -0.00106 -0.00052 -0.00158 -3.11365 D86 0.02956 -0.00001 -0.00108 -0.00050 -0.00158 0.02798 D87 0.03061 -0.00001 -0.00125 -0.00041 -0.00166 0.02894 D88 -3.11095 -0.00001 -0.00127 -0.00039 -0.00166 -3.11261 D89 -3.14011 -0.00000 -0.00009 0.00001 -0.00008 -3.14019 D90 0.00344 -0.00000 -0.00019 0.00001 -0.00018 0.00326 D91 0.00144 -0.00000 -0.00007 -0.00001 -0.00008 0.00136 D92 -3.13819 -0.00000 -0.00016 -0.00002 -0.00018 -3.13837 D93 3.14067 -0.00000 0.00010 -0.00004 0.00006 3.14073 D94 -0.00071 0.00000 0.00005 0.00001 0.00006 -0.00064 D95 -0.00089 0.00000 0.00008 -0.00002 0.00006 -0.00083 D96 3.14092 0.00000 0.00003 0.00003 0.00006 3.14099 D97 -0.00098 0.00000 0.00002 0.00000 0.00002 -0.00096 D98 -3.14151 0.00000 -0.00002 0.00001 -0.00001 -3.14152 D99 3.13868 0.00000 0.00011 0.00001 0.00012 3.13881 D100 -0.00185 0.00000 0.00007 0.00002 0.00009 -0.00176 D101 -0.00004 0.00000 0.00003 0.00002 0.00005 0.00001 D102 -3.14094 0.00000 0.00005 0.00000 0.00005 -3.14088 D103 3.14049 0.00000 0.00007 0.00001 0.00008 3.14057 D104 -0.00040 0.00000 0.00009 -0.00001 0.00008 -0.00031 D105 0.00059 -0.00000 -0.00002 -0.00004 -0.00007 0.00052 D106 -3.14149 -0.00000 -0.00003 -0.00000 -0.00003 -3.14152 D107 3.14148 -0.00000 -0.00005 -0.00002 -0.00007 3.14141 D108 -0.00060 -0.00000 -0.00005 0.00002 -0.00003 -0.00063 D109 -0.00011 0.00000 -0.00003 0.00004 0.00001 -0.00010 D110 3.14126 0.00000 0.00001 -0.00000 0.00001 3.14127 D111 -3.14122 -0.00000 -0.00003 0.00000 -0.00003 -3.14124 D112 0.00015 -0.00000 0.00002 -0.00005 -0.00003 0.00012 Item Value Threshold Converged? Maximum Force 0.000312 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.006343 0.000006 NO RMS Displacement 0.001466 0.000004 NO Predicted change in Energy=-7.348927D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.701748 5.288326 7.302016 2 9 0 -1.133935 7.898004 3.771284 3 9 0 3.824559 9.713649 3.916244 4 8 0 3.135335 5.681853 4.876738 5 1 0 3.380152 5.429925 3.960183 6 7 0 5.348648 7.381225 0.976136 7 7 0 4.514645 5.988146 2.530896 8 7 0 5.005613 7.107287 3.116304 9 7 0 2.010358 7.549212 8.469155 10 7 0 -0.425567 9.362804 15.448714 11 6 0 4.740616 6.203441 1.249092 12 6 0 5.493088 7.923342 2.171290 13 6 0 4.929066 7.267066 4.558968 14 6 0 3.522229 6.994355 5.054547 15 6 0 2.377545 8.047868 4.911143 16 6 0 1.037783 7.527932 4.552028 17 6 0 0.082141 8.360840 4.106055 18 6 0 0.277832 9.792376 4.213315 19 6 0 1.554505 10.217873 4.190831 20 6 0 2.588651 9.400550 4.372711 21 6 0 3.025897 7.623278 6.286381 22 6 0 2.274687 6.934763 7.355769 23 6 0 1.064239 5.490761 8.881675 24 6 0 1.321493 6.746424 9.351490 25 6 0 0.939458 7.292548 10.666853 26 6 0 0.268292 6.513132 11.615490 27 6 0 -0.084875 7.040387 12.844601 28 6 0 0.231700 8.368210 13.147920 29 6 0 0.902757 9.156455 12.209446 30 6 0 1.250925 8.618957 10.982247 31 6 0 -0.131689 8.918746 14.421191 32 1 0 4.456888 5.485904 0.492675 33 1 0 5.931090 8.884630 2.395319 34 1 0 0.832363 6.472387 4.665591 35 1 0 -0.576451 10.411394 4.480993 36 1 0 3.630278 8.428285 6.690577 37 1 0 0.545535 4.679261 9.369258 38 1 0 0.017256 5.481398 11.398495 39 1 0 -0.604531 6.428747 13.572901 40 1 0 1.147991 10.185635 12.445049 41 1 0 1.770672 9.222984 10.249505 42 1 0 5.265864 8.268597 4.807192 43 1 0 5.590148 6.537037 5.032731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.226623 0.000000 3 F 5.962656 5.282446 0.000000 4 O 2.844646 4.935587 4.201542 0.000000 5 H 3.742317 5.148211 4.306938 0.981568 0.000000 6 N 7.595846 7.078403 4.050591 4.795969 4.072725 7 N 5.582627 6.090367 4.034202 2.738482 1.908283 8 N 5.634210 6.224811 2.971181 2.937503 2.483505 9 N 2.563018 5.663765 5.357715 4.202150 5.167063 10 N 9.353905 11.790242 12.295712 11.747175 12.725462 11 C 6.834475 6.613875 4.502713 4.001099 3.130368 12 C 6.902312 6.817481 3.005670 4.231160 3.725823 13 C 4.674966 6.146422 2.760217 2.414819 2.476442 14 C 3.357946 4.913573 2.963393 1.379842 1.914486 15 C 3.713226 3.694892 2.420434 2.484644 2.960265 16 C 3.608202 2.337279 3.598291 2.813036 3.199782 17 C 4.719919 1.343551 3.983944 4.134358 4.414569 18 C 5.643942 2.403565 3.560016 5.049936 5.359052 19 C 5.831088 3.575684 2.341535 4.852316 5.129389 20 C 5.126189 4.059188 1.354201 3.792310 4.069707 21 C 2.869998 4.868818 3.259610 2.401708 3.216751 22 C 1.744105 5.039352 4.685578 2.907937 3.875125 23 C 1.715436 6.061591 7.078676 4.512813 5.439507 24 C 2.543813 6.204351 6.679196 4.944365 5.919243 25 C 3.990003 7.225954 7.730218 6.398567 7.376027 26 C 4.707547 8.087996 9.064697 7.370328 8.334310 27 C 6.081282 9.173937 10.106709 8.700702 9.671240 28 C 6.769144 9.487221 9.997133 9.168427 10.146959 29 C 6.299497 8.771225 8.810481 8.415810 9.384819 30 C 4.984018 7.629241 7.599364 7.032412 8.000807 31 C 8.199029 10.745554 11.253340 10.594692 11.573140 32 H 7.348263 6.915548 5.476723 4.583111 3.631268 33 H 7.409211 7.265073 2.727262 4.922547 4.570675 34 H 3.018041 2.588145 4.474432 2.444015 2.841753 35 H 6.276479 2.670506 4.491623 6.025158 6.382866 36 H 3.735295 5.612593 3.063793 3.328343 4.062976 37 H 2.445665 6.672199 8.113718 5.281571 6.152775 38 H 4.433501 8.083290 9.401680 7.231592 8.163345 39 H 6.778162 9.925255 11.120182 9.495668 10.453693 40 H 7.123276 9.256060 8.951385 9.028451 9.979592 41 H 4.916703 7.222165 6.676032 6.577883 7.518862 42 H 5.273432 6.493679 2.226955 3.351900 3.511608 43 H 4.672108 6.975441 3.801936 2.604185 2.694464 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184728 1.355076 0.000000 9 N 8.204739 6.631086 6.149785 0.000000 10 N 15.707443 14.236013 13.662848 7.611642 0.000000 11 C 1.353286 1.319256 2.091325 7.835478 15.436978 12 C 1.320283 2.198102 1.340384 7.206419 14.607961 13 C 3.609123 2.433200 1.453502 4.887538 12.314657 14 C 4.485411 2.892432 2.443352 3.775337 11.368085 15 C 4.975555 3.804632 3.318566 3.611501 10.983028 16 C 5.602864 4.306331 4.240509 4.036118 11.146566 17 C 6.204203 5.268576 5.176058 4.838740 11.398141 18 C 6.481215 5.937448 5.546625 5.113277 11.265589 19 C 5.725064 5.422952 4.768701 5.062965 11.462625 20 C 4.819957 4.329693 3.560803 4.532409 11.478884 21 C 5.801074 4.358176 3.772917 2.408591 9.944190 22 C 7.095653 5.403046 5.045868 1.298863 8.870317 23 C 9.188447 7.244659 7.168478 2.302723 7.767770 24 C 9.314908 7.569129 7.251241 1.377505 6.861036 25 C 10.647011 8.982051 8.577805 2.458166 5.386599 26 C 11.821991 10.041762 9.748404 3.742683 4.826560 27 C 13.057558 11.341751 10.979859 4.877851 3.505866 28 C 13.240454 11.693140 11.180943 5.072004 2.591307 29 C 12.210841 10.805473 10.184190 4.218979 3.507120 30 C 10.883271 9.433895 8.846235 2.834911 4.828381 31 C 14.600259 13.097937 12.548853 6.472304 1.157306 32 H 2.149700 2.099983 3.132637 8.594591 16.203452 33 H 2.147917 3.227123 2.129619 7.351664 14.526764 34 H 5.902110 4.283762 4.496599 4.124843 11.234440 35 H 7.521486 7.020489 6.628645 5.548793 11.018767 36 H 6.058380 4.902992 4.051173 2.561299 9.696813 37 H 10.040668 8.014375 8.055249 3.345521 7.735529 38 H 11.859961 9.955783 9.804178 4.102358 5.627227 39 H 13.965173 12.178916 11.885897 5.843057 3.487032 40 H 12.531808 11.280235 10.553812 4.847900 3.489290 41 H 10.108876 8.807412 8.113173 2.455322 5.645776 42 H 3.933354 3.308521 2.067721 4.952354 12.117412 43 H 4.150536 2.777980 2.083161 5.064425 12.355829 11 12 13 14 15 11 C 0.000000 12 C 2.091583 0.000000 13 C 3.481679 2.539651 0.000000 14 C 4.073266 3.613927 1.516299 0.000000 15 C 4.732508 4.150772 2.691457 1.562291 0.000000 16 C 5.135624 5.066952 3.900024 2.590309 1.481303 17 C 5.875202 5.763078 4.989404 3.821141 2.452549 18 C 6.448528 5.904409 5.303833 4.366085 2.817635 19 C 5.909382 4.985565 4.497828 3.874147 2.430055 20 C 4.960792 3.932448 3.172379 2.669502 1.471130 21 C 5.507311 4.807394 2.594782 1.469457 1.578581 22 C 6.626247 6.181765 3.870174 2.618308 2.688081 23 C 8.501763 8.400084 6.064482 4.790555 4.901907 24 C 8.811021 8.387050 6.021123 4.834090 4.746123 25 C 10.214166 9.659609 7.295470 6.185274 5.980536 26 C 11.294237 10.884856 8.490332 7.339322 7.193930 27 C 12.587362 12.075299 9.687244 8.584769 8.367693 28 C 12.907310 12.180579 9.851287 8.844079 8.517732 29 C 11.982437 11.106586 8.849336 7.920156 7.527894 30 C 10.618237 9.803713 7.524283 6.552540 6.201107 31 C 14.304419 13.516249 11.207262 10.236621 9.873991 32 H 1.080522 3.135692 4.464329 4.894864 5.514543 33 H 3.149578 1.079866 2.881309 4.055520 4.433647 34 H 5.198004 5.481712 4.174430 2.767511 2.220365 35 H 7.511541 6.954454 6.340631 5.366963 3.807542 36 H 5.982686 4.914161 2.753005 2.178170 2.209173 37 H 9.266009 9.317354 7.003640 5.730366 5.880354 38 H 11.217926 11.004051 8.607765 7.404023 7.365017 39 H 13.434941 13.015818 10.610112 9.482216 9.302709 40 H 12.414277 11.381913 9.219807 8.392901 7.927269 41 H 9.947143 8.989049 6.795828 5.917967 5.499755 42 H 4.147388 2.668110 1.085408 2.173739 2.898606 43 H 3.892161 3.181055 1.092897 2.117996 3.552213 16 17 18 19 20 16 C 0.000000 17 C 1.343830 0.000000 18 C 2.412459 1.448826 0.000000 19 C 2.762833 2.371416 1.345899 0.000000 20 C 2.438041 2.726664 2.349216 1.330623 0.000000 21 C 2.640013 3.736779 4.068716 3.645305 2.648020 22 C 3.121338 4.171522 4.693442 4.616742 3.882952 23 C 4.785040 5.657598 6.396555 6.677572 6.159630 24 C 4.870943 5.626448 6.063654 6.223958 5.782587 25 C 6.120145 6.702262 6.952341 7.132649 6.839571 26 C 7.177356 7.735650 8.096031 8.396726 8.135053 27 C 8.382412 8.839325 9.066647 9.363318 9.191900 28 C 8.674399 9.043104 9.047515 9.241239 9.144683 29 C 7.829838 8.183603 8.045684 8.114774 8.019740 30 C 6.525602 6.979591 6.938462 6.983697 6.788694 31 C 10.035059 10.332425 10.253373 10.449461 10.421340 32 H 5.686695 6.360832 7.060692 6.670212 5.819746 33 H 5.516926 6.116468 6.007365 4.914865 3.917672 34 H 1.081327 2.107645 3.396231 3.843898 3.427020 35 H 3.305322 2.186114 1.088409 2.159309 3.324365 36 H 3.479233 4.390169 4.385939 3.709473 2.720806 37 H 5.618090 6.439725 7.266316 7.649206 7.171497 38 H 7.218303 7.840604 8.383272 8.760579 8.445914 39 H 9.234802 9.686366 9.984709 10.346118 10.181922 40 H 8.329185 8.602600 8.286933 8.264284 8.237384 41 H 5.989289 6.429340 6.244067 6.143620 5.936104 42 H 4.300042 5.231739 5.249291 4.237189 2.938973 43 H 4.683693 5.875639 6.284058 5.526642 4.200514 21 22 23 24 25 21 C 0.000000 22 C 1.477147 0.000000 23 C 3.889895 2.424606 0.000000 24 C 3.615075 2.219674 1.365135 0.000000 25 C 4.863245 3.588053 2.539462 1.474579 0.000000 26 C 6.102149 4.727432 3.025313 2.507858 1.399237 27 C 7.281959 5.975447 4.407560 3.777050 2.419799 28 C 7.446018 6.306946 5.212838 4.269744 2.795292 29 C 6.476191 5.511468 4.953528 3.761848 2.419729 30 C 5.117916 4.127461 3.772646 2.484095 1.398515 31 C 8.821775 7.723148 6.623259 5.703734 4.229293 32 H 6.339017 7.345969 9.049056 9.481467 10.915594 33 H 5.017122 6.463539 8.790756 8.614443 9.791292 34 H 2.960254 3.087256 4.335057 4.719322 6.057994 35 H 4.899992 5.336693 6.802242 6.384038 7.091548 36 H 1.084752 2.123845 4.473758 3.903794 4.933679 37 H 4.931893 3.483015 1.079502 2.208074 2.944180 38 H 6.306607 4.853030 2.725921 2.737070 2.160097 39 H 8.228019 6.870130 5.066776 4.650893 3.402230 40 H 6.929747 6.143157 5.894615 4.629080 3.402267 41 H 4.454324 3.723398 4.037263 2.672366 2.142820 42 H 2.760776 4.149880 6.478536 6.206909 7.348884 43 H 3.054004 4.067797 6.032654 6.075931 7.344593 26 27 28 29 30 26 C 0.000000 27 C 1.383271 0.000000 28 C 2.406449 1.398333 0.000000 29 C 2.782532 2.420038 1.397276 0.000000 30 C 2.408539 2.782913 2.406622 1.384247 0.000000 31 C 3.717381 2.452765 1.434001 2.453243 3.718579 32 H 11.929650 13.251948 13.649730 12.782312 11.407250 33 H 11.077131 12.197564 12.180647 11.030643 9.783142 34 H 6.972871 8.249858 8.712339 8.007429 6.684542 35 H 8.173804 9.030796 8.941103 7.968181 6.987019 36 H 6.263029 7.321246 7.297343 6.198993 4.910816 37 H 2.912989 4.248570 5.290097 5.314089 4.315149 38 H 1.083780 2.128873 3.382330 3.866238 3.396980 39 H 2.144855 1.083775 2.154393 3.401664 3.866682 40 H 3.866435 3.401792 2.153289 1.083910 2.145895 41 H 3.386201 3.865398 3.391147 2.144543 1.082541 42 H 8.626141 9.733389 9.742714 8.638191 7.373859 43 H 8.464954 9.668741 9.895577 8.963158 7.652450 31 32 33 34 35 31 C 0.000000 32 H 15.061308 0.000000 33 H 13.467740 4.164693 0.000000 34 H 10.103751 5.614585 6.080302 0.000000 35 H 10.061478 8.093308 7.002081 4.187435 0.000000 36 H 8.611349 6.910491 4.893999 3.969186 5.148937 37 H 6.629773 9.733606 9.763460 5.042029 7.616517 38 H 4.579763 11.774858 11.296575 6.854084 8.515233 39 H 2.672690 14.057000 13.178925 9.022569 9.925979 40 H 2.673523 13.262561 11.205700 8.625995 8.151739 41 H 4.595051 10.787830 8.894482 6.294943 6.340113 42 H 11.044693 5.197392 2.576655 4.785641 6.231423 43 H 11.249672 4.795964 3.547306 4.772368 7.303561 36 37 38 39 40 36 H 0.000000 37 H 5.544921 0.000000 38 H 6.625901 2.245063 0.000000 39 H 8.324551 4.696166 2.451965 0.000000 40 H 6.508761 6.335898 4.950119 4.296231 0.000000 41 H 4.093367 4.787610 4.288835 4.949173 2.476861 42 H 2.499556 7.481797 8.874776 10.709073 8.886437 43 H 3.188473 6.906875 8.526104 10.550843 9.380164 41 42 43 41 H 0.000000 42 H 6.538043 0.000000 43 H 7.001246 1.776043 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194372 0.0637249 0.0615706 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8809466612 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.002209 -0.000954 0.000594 Rot= 1.000000 0.000018 0.000012 -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= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1946 16. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2887 901. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512287 A.U. after 8 cycles NFock= 8 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 -0.000006108 -0.000032874 0.000018198 2 9 -0.000099361 -0.000069693 -0.000026871 3 9 -0.000081696 -0.000019817 0.000049777 4 8 0.000004070 -0.000022357 -0.000151023 5 1 -0.000021013 0.000020048 0.000116165 6 7 -0.000016275 -0.000004418 -0.000130470 7 7 0.000009713 0.000073347 -0.000008270 8 7 0.000090379 -0.000012938 -0.000072884 9 7 -0.000018371 0.000011418 0.000034519 10 7 0.000018369 0.000004958 0.000047251 11 6 -0.000020308 -0.000118576 0.000015875 12 6 -0.000059737 0.000022394 0.000229471 13 6 -0.000095440 0.000021799 0.000004201 14 6 0.000137011 0.000025365 -0.000029632 15 6 -0.000086472 -0.000016473 0.000124117 16 6 -0.000028466 0.000046092 -0.000013032 17 6 0.000154802 0.000044980 0.000019628 18 6 -0.000028889 0.000011946 0.000022176 19 6 -0.000004119 -0.000017766 -0.000032305 20 6 0.000114656 0.000046717 -0.000063101 21 6 -0.000034930 -0.000012790 -0.000050664 22 6 0.000008899 -0.000033898 -0.000008021 23 6 0.000012553 0.000052435 -0.000010550 24 6 0.000004776 0.000004369 0.000001548 25 6 0.000020036 0.000050779 0.000005134 26 6 0.000014459 -0.000000186 -0.000064835 27 6 -0.000014773 0.000043870 0.000076839 28 6 0.000013684 -0.000043428 0.000009338 29 6 -0.000006102 0.000064681 0.000068130 30 6 -0.000011981 -0.000122067 -0.000051919 31 6 -0.000042274 0.000002481 -0.000072989 32 1 0.000000783 -0.000003391 -0.000015780 33 1 0.000015345 -0.000000035 0.000009704 34 1 -0.000004303 -0.000008974 -0.000009279 35 1 0.000025679 0.000008550 0.000005422 36 1 0.000006013 0.000018259 -0.000010713 37 1 0.000003584 -0.000015452 -0.000019696 38 1 -0.000005906 0.000002642 0.000000862 39 1 0.000005353 0.000005714 -0.000008080 40 1 -0.000002260 -0.000019531 -0.000004191 41 1 0.000004457 0.000010784 -0.000007170 42 1 0.000004013 -0.000003401 0.000009938 43 1 0.000020152 -0.000015564 -0.000006814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229471 RMS 0.000051707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155083 RMS 0.000025154 Search for a local minimum. Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -6.45D-07 DEPred=-7.35D-07 R= 8.78D-01 Trust test= 8.78D-01 RLast= 1.02D-02 DXMaxT set to 2.44D-01 ITU= 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00198 0.00650 0.01071 0.01109 0.01170 Eigenvalues --- 0.01446 0.01537 0.01645 0.01719 0.01793 Eigenvalues --- 0.01803 0.01861 0.01981 0.02029 0.02075 Eigenvalues --- 0.02114 0.02128 0.02159 0.02176 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02324 0.02398 0.02424 0.02498 0.02526 Eigenvalues --- 0.02567 0.02579 0.02651 0.02924 0.03546 Eigenvalues --- 0.04330 0.04652 0.05504 0.05791 0.06583 Eigenvalues --- 0.08359 0.09187 0.09289 0.11137 0.13004 Eigenvalues --- 0.13186 0.15801 0.15923 0.15976 0.15995 Eigenvalues --- 0.16000 0.16001 0.16006 0.16008 0.16123 Eigenvalues --- 0.16696 0.17674 0.17782 0.20343 0.21023 Eigenvalues --- 0.22034 0.22911 0.22949 0.23110 0.23380 Eigenvalues --- 0.23895 0.24153 0.24335 0.24643 0.24755 Eigenvalues --- 0.24987 0.25000 0.25155 0.25896 0.26861 Eigenvalues --- 0.29557 0.30300 0.30527 0.31231 0.32203 Eigenvalues --- 0.33235 0.33328 0.34345 0.34579 0.34997 Eigenvalues --- 0.35209 0.35249 0.35359 0.35380 0.35457 Eigenvalues --- 0.35475 0.35505 0.35681 0.35714 0.35809 Eigenvalues --- 0.35945 0.36014 0.36202 0.40332 0.40995 Eigenvalues --- 0.42161 0.42747 0.43950 0.46010 0.46325 Eigenvalues --- 0.47057 0.47948 0.48074 0.49088 0.49533 Eigenvalues --- 0.50228 0.51462 0.51903 0.52720 0.54571 Eigenvalues --- 0.55380 0.55742 0.57942 0.59152 0.60870 Eigenvalues --- 0.64919 0.65031 1.37332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-9.37935244D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00140 0.31175 -0.19176 -0.08511 -0.04544 RFO-DIIS coefs: -0.08204 0.07605 -0.00695 0.02210 Iteration 1 RMS(Cart)= 0.00087777 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29588 0.00000 0.00010 -0.00001 0.00009 3.29597 R2 3.24170 -0.00001 0.00001 -0.00004 -0.00003 3.24167 R3 2.53894 0.00012 -0.00030 0.00031 0.00000 2.53895 R4 2.55907 -0.00010 0.00032 -0.00029 0.00004 2.55911 R5 1.85489 -0.00012 0.00004 -0.00020 -0.00015 1.85474 R6 2.60752 0.00001 0.00011 -0.00003 0.00008 2.60760 R7 2.55734 0.00006 0.00002 0.00008 0.00009 2.55743 R8 2.49497 0.00016 -0.00022 0.00032 0.00010 2.49507 R9 2.56072 -0.00001 0.00012 -0.00009 0.00003 2.56075 R10 2.49303 -0.00002 -0.00004 -0.00000 -0.00004 2.49299 R11 2.53296 -0.00012 0.00020 -0.00027 -0.00007 2.53289 R12 2.74672 -0.00002 -0.00007 0.00003 -0.00003 2.74669 R13 2.45450 0.00003 -0.00008 0.00008 0.00001 2.45450 R14 2.60311 -0.00003 0.00013 -0.00012 0.00002 2.60312 R15 2.18699 0.00004 0.00017 -0.00002 0.00015 2.18714 R16 2.04189 0.00001 -0.00003 0.00004 0.00001 2.04190 R17 2.04065 0.00001 -0.00003 0.00003 0.00000 2.04065 R18 2.86539 -0.00007 0.00018 -0.00020 -0.00002 2.86537 R19 2.05112 0.00000 -0.00001 -0.00000 -0.00002 2.05111 R20 2.06528 0.00002 -0.00010 0.00009 -0.00001 2.06527 R21 2.95230 0.00003 -0.00016 0.00031 0.00014 2.95244 R22 2.77687 0.00001 -0.00003 0.00002 -0.00001 2.77686 R23 2.79926 -0.00002 -0.00006 -0.00004 -0.00009 2.79917 R24 2.78003 0.00003 0.00005 0.00004 0.00009 2.78012 R25 2.98308 -0.00003 -0.00017 -0.00007 -0.00024 2.98285 R26 2.53947 -0.00004 0.00011 -0.00012 -0.00001 2.53946 R27 2.04341 0.00001 -0.00001 0.00002 0.00001 2.04343 R28 2.73788 0.00001 0.00007 -0.00003 0.00003 2.73792 R29 2.54338 -0.00000 -0.00006 0.00005 -0.00001 2.54337 R30 2.05680 -0.00001 0.00002 -0.00004 -0.00002 2.05678 R31 2.51451 -0.00000 -0.00022 0.00012 -0.00010 2.51441 R32 2.79140 0.00001 0.00003 0.00002 0.00005 2.79145 R33 2.04988 0.00001 -0.00003 0.00004 0.00001 2.04989 R34 2.57973 -0.00001 -0.00001 0.00000 -0.00001 2.57972 R35 2.03996 0.00000 -0.00002 -0.00000 -0.00002 2.03995 R36 2.78655 0.00000 -0.00001 0.00002 0.00000 2.78655 R37 2.64417 -0.00001 0.00003 -0.00002 0.00000 2.64418 R38 2.64281 -0.00007 0.00017 -0.00020 -0.00003 2.64278 R39 2.61400 0.00007 -0.00010 0.00017 0.00006 2.61407 R40 2.04805 -0.00000 -0.00002 -0.00000 -0.00003 2.04802 R41 2.64247 -0.00003 0.00007 -0.00009 -0.00003 2.64244 R42 2.04804 -0.00001 0.00001 -0.00003 -0.00003 2.04801 R43 2.64047 -0.00000 0.00003 -0.00002 0.00001 2.64048 R44 2.70987 -0.00001 -0.00001 -0.00003 -0.00004 2.70983 R45 2.61585 0.00007 -0.00014 0.00018 0.00004 2.61589 R46 2.04829 -0.00002 0.00003 -0.00006 -0.00003 2.04826 R47 2.04571 0.00001 -0.00005 0.00005 0.00000 2.04571 A1 1.55310 -0.00002 0.00009 -0.00014 -0.00004 1.55305 A2 1.86976 0.00001 -0.00005 0.00013 0.00008 1.86984 A3 1.79664 -0.00001 0.00010 -0.00004 0.00006 1.79670 A4 1.79559 0.00005 -0.00004 0.00018 0.00014 1.79573 A5 1.90711 0.00003 -0.00003 -0.00001 -0.00004 1.90707 A6 2.09497 -0.00001 -0.00033 0.00025 -0.00008 2.09489 A7 2.28102 -0.00002 0.00036 -0.00025 0.00012 2.28114 A8 1.95534 -0.00000 0.00001 -0.00002 -0.00000 1.95534 A9 1.99870 -0.00005 0.00002 -0.00017 -0.00015 1.99855 A10 2.15883 0.00002 0.00005 0.00001 0.00006 2.15889 A11 2.12566 0.00004 -0.00007 0.00016 0.00009 2.12575 A12 1.92670 -0.00001 -0.00004 0.00002 -0.00002 1.92669 A13 2.21141 0.00001 0.00014 -0.00002 0.00012 2.21153 A14 2.14506 0.00000 -0.00010 -0.00001 -0.00010 2.14496 A15 1.93209 -0.00002 -0.00017 0.00017 -0.00000 1.93209 A16 1.88817 0.00002 0.00022 -0.00007 0.00015 1.88832 A17 1.90178 -0.00002 -0.00002 -0.00013 -0.00015 1.90164 A18 1.95963 -0.00001 0.00028 -0.00023 0.00005 1.95968 A19 1.87487 0.00003 -0.00037 0.00032 -0.00005 1.87482 A20 1.90660 -0.00001 0.00005 -0.00006 -0.00001 1.90658 A21 1.97046 -0.00001 -0.00027 0.00015 -0.00012 1.97034 A22 2.00883 -0.00000 -0.00002 -0.00007 -0.00010 2.00873 A23 2.00471 0.00001 -0.00004 0.00009 0.00005 2.00476 A24 2.12765 0.00001 0.00014 0.00002 0.00015 2.12781 A25 2.10643 0.00001 0.00038 -0.00021 0.00017 2.10660 A26 2.03560 0.00002 -0.00012 -0.00001 -0.00013 2.03547 A27 2.15136 -0.00003 -0.00019 -0.00007 -0.00026 2.15110 A28 1.94314 -0.00001 0.00008 -0.00007 0.00001 1.94315 A29 2.08090 0.00002 0.00007 0.00017 0.00024 2.08114 A30 2.10276 -0.00001 0.00008 0.00004 0.00013 2.10289 A31 2.10144 0.00001 0.00021 -0.00008 0.00013 2.10157 A32 2.08173 0.00000 -0.00011 0.00007 -0.00004 2.08169 A33 2.09993 -0.00001 -0.00010 0.00002 -0.00009 2.09984 A34 2.10928 -0.00005 0.00020 -0.00024 -0.00004 2.10924 A35 2.07268 0.00003 0.00007 0.00008 0.00016 2.07284 A36 2.08493 0.00001 -0.00029 0.00014 -0.00014 2.08479 A37 2.02557 -0.00002 -0.00009 -0.00000 -0.00009 2.02547 A38 2.06479 0.00003 -0.00007 0.00016 0.00009 2.06487 A39 2.17587 -0.00001 0.00012 -0.00013 -0.00001 2.17587 A40 2.14212 0.00001 0.00030 -0.00019 0.00010 2.14222 A41 2.05660 -0.00000 -0.00015 0.00008 -0.00006 2.05654 A42 2.11906 0.00001 0.00019 -0.00011 0.00008 2.11914 A43 2.09819 -0.00001 -0.00006 0.00007 0.00001 2.09820 A44 2.18850 0.00002 -0.00008 0.00016 0.00007 2.18857 A45 2.02839 -0.00002 -0.00006 -0.00004 -0.00009 2.02830 A46 2.14981 0.00000 -0.00002 0.00008 0.00006 2.14987 A47 1.93248 -0.00001 0.00016 -0.00026 -0.00010 1.93238 A48 1.93852 0.00000 0.00004 -0.00005 -0.00002 1.93851 A49 1.98902 0.00000 -0.00008 0.00009 0.00001 1.98903 A50 2.19538 0.00003 -0.00012 0.00013 0.00001 2.19539 A51 2.09852 -0.00003 0.00019 -0.00021 -0.00002 2.09850 A52 1.93417 0.00003 -0.00011 0.00017 0.00007 1.93423 A53 2.10109 -0.00004 0.00025 -0.00031 -0.00006 2.10103 A54 2.24792 0.00001 -0.00015 0.00014 -0.00001 2.24792 A55 1.99308 -0.00001 0.00007 -0.00010 -0.00003 1.99306 A56 2.07727 -0.00001 0.00001 -0.00003 -0.00001 2.07725 A57 2.21284 0.00002 -0.00008 0.00012 0.00004 2.21288 A58 2.12085 0.00002 -0.00007 0.00010 0.00003 2.12089 A59 2.08832 -0.00001 0.00001 -0.00003 -0.00001 2.08831 A60 2.07401 -0.00001 0.00006 -0.00008 -0.00002 2.07399 A61 2.10895 0.00001 -0.00003 0.00005 0.00001 2.10897 A62 2.10092 -0.00000 0.00003 -0.00001 0.00002 2.10094 A63 2.07331 -0.00001 0.00000 -0.00004 -0.00003 2.07328 A64 2.09080 -0.00000 -0.00002 -0.00001 -0.00002 2.09078 A65 2.09950 0.00000 -0.00002 0.00001 -0.00001 2.09950 A66 2.09288 0.00000 0.00004 -0.00001 0.00003 2.09291 A67 2.09292 -0.00000 0.00006 -0.00002 0.00004 2.09296 A68 2.09415 0.00001 -0.00006 0.00004 -0.00002 2.09413 A69 2.09611 -0.00000 -0.00000 -0.00002 -0.00002 2.09610 A70 2.09115 -0.00001 -0.00000 -0.00004 -0.00004 2.09111 A71 2.09245 0.00001 0.00001 0.00002 0.00003 2.09248 A72 2.09958 0.00000 -0.00001 0.00002 0.00001 2.09960 A73 2.10853 0.00002 -0.00005 0.00010 0.00004 2.10857 A74 2.07543 -0.00001 0.00001 -0.00002 -0.00001 2.07541 A75 2.09923 -0.00001 0.00005 -0.00007 -0.00003 2.09920 A76 3.14120 -0.00000 0.00038 -0.00018 0.00021 3.14141 A77 3.14107 0.00006 0.00031 0.00085 0.00116 3.14223 D1 0.01014 0.00001 0.00026 -0.00026 0.00000 0.01014 D2 3.12698 0.00001 0.00000 0.00014 0.00014 3.12712 D3 -0.00902 -0.00001 -0.00024 0.00025 0.00000 -0.00902 D4 3.13699 -0.00000 -0.00004 0.00012 0.00007 3.13706 D5 -0.81305 0.00001 0.00037 0.00019 0.00055 -0.81250 D6 1.73935 0.00002 0.00018 0.00033 0.00052 1.73987 D7 2.96135 -0.00000 0.00013 0.00022 0.00036 2.96171 D8 -0.00855 0.00002 0.00022 -0.00023 -0.00001 -0.00856 D9 3.13373 -0.00000 -0.00007 0.00010 0.00003 3.13376 D10 0.00805 -0.00001 -0.00010 0.00012 0.00002 0.00807 D11 -3.12875 -0.00001 0.00007 -0.00014 -0.00007 -3.12882 D12 -0.00005 0.00001 0.00016 -0.00015 0.00001 -0.00004 D13 3.12846 0.00000 0.00054 -0.00056 -0.00002 3.12844 D14 0.00544 -0.00002 -0.00024 0.00024 0.00000 0.00544 D15 -3.13683 -0.00000 0.00004 -0.00008 -0.00004 -3.13686 D16 -0.00532 -0.00000 -0.00003 0.00002 -0.00002 -0.00534 D17 3.13169 -0.00000 -0.00020 0.00027 0.00007 3.13176 D18 -3.13198 0.00001 -0.00046 0.00048 0.00002 -3.13196 D19 0.00503 0.00001 -0.00062 0.00074 0.00011 0.00514 D20 -0.87288 -0.00001 -0.00128 -0.00011 -0.00139 -0.87427 D21 -3.02688 -0.00000 -0.00167 0.00012 -0.00155 -3.02844 D22 1.18527 0.00000 -0.00184 0.00030 -0.00154 1.18373 D23 2.25243 -0.00002 -0.00081 -0.00062 -0.00143 2.25099 D24 0.09842 -0.00002 -0.00120 -0.00040 -0.00159 0.09683 D25 -1.97261 -0.00001 -0.00137 -0.00021 -0.00158 -1.97419 D26 -0.00829 -0.00001 -0.00019 0.00019 -0.00000 -0.00829 D27 -3.12664 -0.00001 0.00005 -0.00019 -0.00014 -3.12677 D28 0.00109 -0.00000 -0.00000 0.00001 0.00000 0.00109 D29 -3.13963 0.00000 0.00001 -0.00002 -0.00001 -3.13964 D30 1.14588 -0.00002 -0.00027 0.00002 -0.00025 1.14563 D31 -1.36121 -0.00002 0.00000 -0.00011 -0.00010 -1.36132 D32 -2.66957 -0.00001 -0.00021 0.00012 -0.00009 -2.66966 D33 -3.02511 -0.00001 0.00008 -0.00010 -0.00002 -3.02513 D34 0.75099 -0.00001 0.00035 -0.00023 0.00012 0.75111 D35 -0.55736 0.00001 0.00014 -0.00001 0.00013 -0.55723 D36 -0.92864 -0.00000 0.00007 -0.00011 -0.00004 -0.92868 D37 2.84746 -0.00000 0.00034 -0.00024 0.00010 2.84756 D38 1.53910 0.00001 0.00013 -0.00002 0.00011 1.53921 D39 -0.04094 -0.00001 -0.00022 -0.00010 -0.00032 -0.04126 D40 -2.56560 0.00001 0.00018 0.00018 0.00036 -2.56524 D41 2.45341 -0.00001 -0.00058 0.00011 -0.00047 2.45294 D42 -0.07125 0.00001 -0.00017 0.00038 0.00021 -0.07104 D43 0.09730 0.00002 0.00001 0.00028 0.00029 0.09759 D44 2.66801 0.00001 -0.00019 0.00040 0.00021 2.66821 D45 -2.35818 0.00001 0.00003 0.00017 0.00019 -2.35798 D46 0.21253 0.00000 -0.00017 0.00028 0.00011 0.21264 D47 -2.86947 0.00002 0.00095 0.00008 0.00102 -2.86844 D48 0.28682 0.00001 0.00103 -0.00024 0.00078 0.28760 D49 -0.27394 -0.00001 0.00051 -0.00017 0.00033 -0.27360 D50 2.88235 -0.00001 0.00059 -0.00049 0.00009 2.88244 D51 2.29875 -0.00000 0.00092 0.00007 0.00099 2.29974 D52 -0.82815 -0.00001 0.00100 -0.00025 0.00075 -0.82740 D53 0.06285 -0.00001 -0.00121 -0.00020 -0.00141 0.06144 D54 3.06023 -0.00001 -0.00137 0.00012 -0.00125 3.05897 D55 -2.49014 -0.00000 -0.00077 0.00004 -0.00073 -2.49087 D56 0.50724 0.00000 -0.00093 0.00036 -0.00057 0.50667 D57 1.22845 -0.00002 -0.00118 -0.00025 -0.00143 1.22702 D58 -2.05736 -0.00002 -0.00134 0.00007 -0.00127 -2.05863 D59 -0.20444 -0.00001 -0.00007 -0.00035 -0.00042 -0.20486 D60 -2.55984 0.00000 -0.00032 -0.00002 -0.00034 -2.56018 D61 2.31566 -0.00000 0.00038 -0.00012 0.00026 2.31592 D62 -0.03975 0.00001 0.00013 0.00022 0.00035 -0.03940 D63 3.13559 -0.00000 -0.00025 0.00008 -0.00018 3.13541 D64 -0.20134 -0.00000 -0.00032 -0.00001 -0.00033 -0.20167 D65 -0.02085 0.00000 -0.00033 0.00040 0.00007 -0.02078 D66 2.92541 0.00000 -0.00040 0.00031 -0.00009 2.92532 D67 -2.83986 0.00000 0.00036 -0.00004 0.00032 -2.83954 D68 0.48925 0.00000 0.00056 -0.00018 0.00039 0.48964 D69 0.49296 0.00001 0.00042 0.00008 0.00050 0.49346 D70 -2.46111 0.00001 0.00062 -0.00006 0.00056 -2.46055 D71 -0.26485 -0.00001 -0.00091 0.00014 -0.00076 -0.26561 D72 2.67583 -0.00000 -0.00115 0.00032 -0.00082 2.67501 D73 2.74650 0.00001 0.00096 0.00001 0.00097 2.74747 D74 -0.24562 0.00001 0.00115 -0.00034 0.00081 -0.24480 D75 -0.10619 -0.00001 0.00030 -0.00013 0.00017 -0.10602 D76 3.00922 -0.00001 0.00003 0.00029 0.00032 3.00954 D77 1.22859 0.00002 0.00022 0.00017 0.00039 1.22898 D78 -1.93918 0.00002 -0.00005 0.00059 0.00054 -1.93864 D79 -2.70151 0.00000 0.00052 -0.00024 0.00028 -2.70123 D80 0.41391 0.00000 0.00025 0.00018 0.00042 0.41433 D81 0.00657 0.00001 0.00020 -0.00020 -0.00000 0.00657 D82 -3.13598 0.00000 0.00018 -0.00017 0.00002 -3.13597 D83 -3.13991 -0.00000 -0.00003 -0.00006 -0.00008 -3.13999 D84 0.00072 -0.00000 -0.00004 -0.00003 -0.00006 0.00066 D85 -3.11365 -0.00001 -0.00071 -0.00038 -0.00109 -3.11474 D86 0.02798 -0.00001 -0.00073 -0.00034 -0.00107 0.02691 D87 0.02894 -0.00001 -0.00069 -0.00042 -0.00111 0.02783 D88 -3.11261 -0.00001 -0.00072 -0.00038 -0.00109 -3.11370 D89 -3.14019 -0.00000 -0.00005 0.00001 -0.00004 -3.14023 D90 0.00326 -0.00000 -0.00011 0.00001 -0.00010 0.00315 D91 0.00136 -0.00000 -0.00003 -0.00003 -0.00006 0.00130 D92 -3.13837 -0.00000 -0.00009 -0.00003 -0.00012 -3.13849 D93 3.14073 -0.00000 0.00005 -0.00003 0.00003 3.14075 D94 -0.00064 0.00000 0.00002 0.00002 0.00004 -0.00060 D95 -0.00083 0.00000 0.00003 0.00001 0.00004 -0.00078 D96 3.14099 0.00000 0.00000 0.00006 0.00006 3.14104 D97 -0.00096 0.00000 0.00001 0.00003 0.00005 -0.00091 D98 -3.14152 -0.00000 -0.00002 0.00001 -0.00001 -3.14153 D99 3.13881 0.00000 0.00007 0.00004 0.00011 3.13891 D100 -0.00176 0.00000 0.00004 0.00002 0.00005 -0.00171 D101 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D102 -3.14088 -0.00000 0.00000 -0.00007 -0.00007 -3.14096 D103 3.14057 0.00000 0.00004 0.00000 0.00004 3.14061 D104 -0.00031 -0.00000 0.00004 -0.00006 -0.00002 -0.00033 D105 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D106 -3.14152 0.00000 -0.00000 -0.00000 -0.00001 -3.14153 D107 3.14141 0.00000 0.00000 0.00006 0.00006 3.14147 D108 -0.00063 0.00000 -0.00000 0.00005 0.00005 -0.00058 D109 -0.00010 -0.00000 -0.00002 0.00000 -0.00001 -0.00012 D110 3.14127 -0.00000 0.00001 -0.00004 -0.00003 3.14124 D111 -3.14124 0.00000 -0.00001 0.00001 -0.00001 -3.14125 D112 0.00012 -0.00000 0.00002 -0.00004 -0.00002 0.00010 Item Value Threshold Converged? Maximum Force 0.000155 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.005367 0.000006 NO RMS Displacement 0.000878 0.000004 NO Predicted change in Energy=-3.632424D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702459 5.287988 7.302423 2 9 0 -1.133423 7.897516 3.770097 3 9 0 3.825055 9.714045 3.917805 4 8 0 3.135302 5.682097 4.876470 5 1 0 3.380367 5.430226 3.960053 6 7 0 5.347214 7.381496 0.975827 7 7 0 4.515663 5.987605 2.531049 8 7 0 5.005371 7.107468 3.116171 9 7 0 2.010476 7.549118 8.469359 10 7 0 -0.425098 9.362936 15.448977 11 6 0 4.740808 6.202895 1.249123 12 6 0 5.491391 7.924015 2.170887 13 6 0 4.929055 7.267205 4.558835 14 6 0 3.522286 6.994569 5.054616 15 6 0 2.377472 8.048110 4.911640 16 6 0 1.037898 7.528084 4.552153 17 6 0 0.082390 8.360696 4.105356 18 6 0 0.277929 9.792283 4.212473 19 6 0 1.554596 10.217779 4.190124 20 6 0 2.588732 9.400767 4.373078 21 6 0 3.026010 7.623278 6.286573 22 6 0 2.275021 6.934610 7.356053 23 6 0 1.064825 5.490498 8.882005 24 6 0 1.321733 6.746256 9.351735 25 6 0 0.939504 7.292439 10.667020 26 6 0 0.267313 6.513398 11.615241 27 6 0 -0.085974 7.040728 12.844323 28 6 0 0.231482 8.368254 13.147957 29 6 0 0.903537 9.156160 12.209903 30 6 0 1.251811 8.618549 10.982760 31 6 0 -0.132091 8.918879 14.421114 32 1 0 4.457764 5.484852 0.492920 33 1 0 5.928250 8.885866 2.394731 34 1 0 0.832491 6.472549 4.665896 35 1 0 -0.576377 10.411317 4.479997 36 1 0 3.630427 8.428273 6.690753 37 1 0 0.546345 4.678900 9.369643 38 1 0 0.015494 5.481929 11.397968 39 1 0 -0.606426 6.429375 13.572276 40 1 0 1.149444 10.185105 12.445752 41 1 0 1.772304 9.222306 10.250323 42 1 0 5.266081 8.268611 4.807209 43 1 0 5.590085 6.536966 5.032335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227733 0.000000 3 F 5.962468 5.282812 0.000000 4 O 2.844927 4.934993 4.201357 0.000000 5 H 3.742598 5.147612 4.307045 0.981486 0.000000 6 N 7.595580 7.076219 4.051294 4.795365 4.072045 7 N 5.582973 6.090580 4.035640 2.738563 1.908303 8 N 5.634220 6.223872 2.971532 2.937259 2.483126 9 N 2.563069 5.664675 5.356888 4.202363 5.167218 10 N 9.354039 11.791752 12.294512 11.747466 12.725688 11 C 6.834549 6.613142 4.504291 4.000816 3.130010 12 C 6.901978 6.815155 3.005429 4.230547 3.725120 13 C 4.674986 6.145977 2.759848 2.414748 2.476179 14 C 3.358099 4.913342 2.963031 1.379883 1.914517 15 C 3.713456 3.694886 2.420443 2.484665 2.960512 16 C 3.608831 2.337248 3.598481 2.812820 3.199805 17 C 4.720953 1.343553 3.984253 4.133980 4.414229 18 C 5.644975 2.403695 3.560204 5.049664 5.358766 19 C 5.831904 3.575680 2.341557 4.852022 5.129038 20 C 5.126548 4.059284 1.354220 3.792183 4.069701 21 C 2.870073 4.869162 3.258963 2.401774 3.216790 22 C 1.744151 5.040214 4.685021 2.908128 3.875277 23 C 1.715419 6.062807 7.078170 4.513080 5.439758 24 C 2.543851 6.205471 6.678472 4.944641 5.919471 25 C 3.990042 7.227081 7.729327 6.398844 7.376249 26 C 4.707619 8.088519 9.063785 7.370717 8.334643 27 C 6.081385 9.174574 10.105716 8.701102 9.671581 28 C 6.769200 9.488352 9.996031 9.168703 10.147170 29 C 6.299554 8.772897 8.809393 8.416005 9.384950 30 C 4.984035 7.630973 7.598374 7.032573 8.000910 31 C 8.199067 10.746628 11.252146 10.594945 11.573325 32 H 7.348455 6.915360 5.478706 4.582937 3.631085 33 H 7.408609 7.261934 2.725631 4.921760 4.569835 34 H 3.018494 2.588012 4.474637 2.443787 2.841887 35 H 6.277554 2.670853 4.491643 6.024889 6.382588 36 H 3.735316 5.613038 3.062732 3.328402 4.062946 37 H 2.445606 6.673532 8.113271 5.281828 6.153035 38 H 4.433616 8.083284 9.400872 7.232095 8.163799 39 H 6.778257 9.925517 11.119168 9.496105 10.454073 40 H 7.123300 9.258052 8.950233 9.028552 9.979628 41 H 4.916690 7.224379 6.675057 6.577928 7.518858 42 H 5.273481 6.493609 2.226403 3.351876 3.511412 43 H 4.671925 6.974948 3.801491 2.604046 2.693977 6 7 8 9 10 6 N 0.000000 7 N 2.247916 0.000000 8 N 2.184725 1.355093 0.000000 9 N 8.204568 6.631576 6.149884 0.000000 10 N 15.707252 14.236462 13.662915 7.611638 0.000000 11 C 1.353336 1.319233 2.091438 7.835741 15.437238 12 C 1.320334 2.198055 1.340346 7.206113 14.607636 13 C 3.609137 2.433144 1.453485 4.887716 12.314798 14 C 4.485152 2.892950 2.443328 3.775389 11.368103 15 C 4.975375 3.805884 3.318790 3.611238 10.982652 16 C 5.601945 4.307294 4.240260 4.036193 11.146651 17 C 6.202512 5.269147 5.175405 4.839493 11.399113 18 C 6.479615 5.938110 5.546063 5.114155 11.266659 19 C 5.723648 5.423543 4.768150 5.063737 11.463496 20 C 4.819542 4.330797 3.560783 4.532384 11.478683 21 C 5.800902 4.358721 3.772980 2.408602 9.944155 22 C 7.095447 5.403514 5.045919 1.298866 8.870334 23 C 9.188165 7.245000 7.168495 2.302705 7.767933 24 C 9.314712 7.569577 7.251339 1.377513 6.861107 25 C 10.646833 8.982512 8.577926 2.458166 5.386670 26 C 11.821849 10.042285 9.748656 3.742714 4.826679 27 C 13.057444 11.342299 10.980127 4.877896 3.505978 28 C 13.240285 11.693606 11.181070 5.071990 2.591367 29 C 12.210658 10.805897 10.184211 4.218954 3.507082 30 C 10.883076 9.434300 8.846231 2.834862 4.828378 31 C 14.600070 13.098382 12.548962 6.472266 1.157386 32 H 2.149786 2.100019 3.132762 8.594997 16.203874 33 H 2.148027 3.227059 2.129526 7.350983 14.526045 34 H 5.901314 4.284681 4.496409 4.124679 11.234354 35 H 7.519837 7.021147 6.628073 5.549685 11.020005 36 H 6.058339 4.903432 4.051251 2.561366 9.696771 37 H 10.040345 8.014647 8.055232 3.345496 7.735774 38 H 11.859874 9.956378 9.804560 4.102435 5.627346 39 H 13.965060 12.179476 11.886219 5.843096 3.487215 40 H 12.531587 11.280593 10.553724 4.847835 3.489199 41 H 10.108651 8.807752 8.113038 2.455222 5.645738 42 H 3.933579 3.308629 2.067808 4.952572 12.117520 43 H 4.150599 2.777159 2.083038 5.064700 12.356172 11 12 13 14 15 11 C 0.000000 12 C 2.091716 0.000000 13 C 3.481722 2.539669 0.000000 14 C 4.073490 3.613466 1.516287 0.000000 15 C 4.733308 4.150135 2.691627 1.562366 0.000000 16 C 5.135920 5.065648 3.899898 2.590230 1.481255 17 C 5.874950 5.761090 4.989141 3.821032 2.452592 18 C 6.448444 5.902430 5.303674 4.366035 2.817633 19 C 5.909376 4.983676 4.497644 3.874046 2.430056 20 C 4.961543 3.931396 3.172334 2.669420 1.471177 21 C 5.507624 4.807017 2.594888 1.469450 1.578456 22 C 6.626471 6.181417 3.870264 2.618374 2.688036 23 C 8.501838 8.399737 6.064549 4.790642 4.901858 24 C 8.811223 8.386760 6.021300 4.834184 4.745930 25 C 10.214392 9.659340 7.295689 6.185352 5.980234 26 C 11.294467 10.884698 8.490755 7.339495 7.193496 27 C 12.587631 12.075158 9.687678 8.584941 8.367248 28 C 12.907558 12.180315 9.851523 8.844127 8.517317 29 C 11.982701 11.106234 8.849395 7.920130 7.527610 30 C 10.618483 9.803343 7.524298 6.552501 6.200888 31 C 14.304652 13.515967 11.207487 10.236637 9.873512 32 H 1.080528 3.135836 4.464366 4.895245 5.515704 33 H 3.149725 1.079866 2.881285 4.054708 4.432233 34 H 5.198268 5.480617 4.174299 2.767419 2.220303 35 H 7.511446 6.952444 6.340460 5.366879 3.807399 36 H 5.983025 4.913924 2.753105 2.178106 2.208995 37 H 9.266010 9.316992 7.003666 5.730446 5.880340 38 H 11.218174 11.004011 8.608369 7.404309 7.364555 39 H 13.435190 13.015721 10.610637 9.482418 9.302181 40 H 12.414523 11.381471 9.219710 8.392782 7.927020 41 H 9.947385 8.988574 6.795626 5.917823 5.499682 42 H 4.147658 2.668278 1.085399 2.173755 2.898894 43 H 3.891731 3.181435 1.092892 2.117945 3.552324 16 17 18 19 20 16 C 0.000000 17 C 1.343825 0.000000 18 C 2.412370 1.448844 0.000000 19 C 2.762697 2.371357 1.345892 0.000000 20 C 2.438051 2.726751 2.349231 1.330570 0.000000 21 C 2.640050 3.737164 4.069204 3.645763 2.648045 22 C 3.121625 4.172336 4.694333 4.617502 3.883103 23 C 4.785405 5.658585 6.397584 6.678384 6.159782 24 C 4.871120 5.627334 6.064637 6.224783 5.782624 25 C 6.120197 6.703078 6.953278 7.133452 6.839496 26 C 7.177089 7.735960 8.096430 8.397137 8.134790 27 C 8.382165 8.839695 9.067100 9.363775 9.191617 28 C 8.674333 9.043833 9.048364 9.241978 9.144464 29 C 7.830059 8.184787 8.047045 8.115897 8.019698 30 C 6.525917 6.980883 6.939949 6.984921 6.788750 31 C 10.034918 10.333075 10.254136 10.450130 10.421042 32 H 5.687499 6.361137 7.061165 6.670704 5.820935 33 H 5.514851 6.113602 6.004324 4.911850 3.915528 34 H 1.081334 2.107594 3.396139 3.843766 3.427037 35 H 3.305166 2.186179 1.088399 2.159289 3.324238 36 H 3.479246 4.390605 4.386528 3.710060 2.720751 37 H 5.618514 6.440776 7.267402 7.650044 7.171683 38 H 7.217842 7.840533 8.383278 8.760715 8.445586 39 H 9.234370 9.686436 9.984846 10.346343 10.181525 40 H 8.329532 8.604027 8.288590 8.265628 8.237403 41 H 5.989898 6.431081 6.246092 6.145273 5.936364 42 H 4.300112 5.231800 5.249471 4.237353 2.939123 43 H 4.683513 5.875372 6.283969 5.526561 4.200488 21 22 23 24 25 21 C 0.000000 22 C 1.477172 0.000000 23 C 3.889892 2.424574 0.000000 24 C 3.615100 2.219680 1.365129 0.000000 25 C 4.863258 3.588056 2.539484 1.474581 0.000000 26 C 6.102209 4.727472 3.025382 2.507884 1.399238 27 C 7.282026 5.975505 4.407666 3.777105 2.419837 28 C 7.446004 6.306943 5.212897 4.269757 2.795303 29 C 6.476146 5.511453 4.953585 3.761868 2.419760 30 C 5.117863 4.127422 3.772644 2.484072 1.398498 31 C 8.821731 7.723121 6.623303 5.703726 4.229284 32 H 6.339495 7.346343 9.049243 9.481795 10.915944 33 H 5.016329 6.462833 8.790117 8.613817 9.790678 34 H 2.960118 3.087287 4.335202 4.719255 6.057819 35 H 4.900415 5.337571 6.803358 6.385086 7.092570 36 H 1.084757 2.123860 4.473748 3.903854 4.933750 37 H 4.931879 3.482971 1.079493 2.208056 2.944206 38 H 6.306738 4.853124 2.726030 2.737124 2.160098 39 H 8.228090 6.870184 5.066875 4.650933 3.402248 40 H 6.929642 6.143100 5.894641 4.629071 3.402275 41 H 4.454210 3.723315 4.037228 2.672320 2.142797 42 H 2.760958 4.150013 6.478612 6.207106 7.349120 43 H 3.054123 4.067855 6.032664 6.076171 7.344952 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406447 1.398319 0.000000 29 C 2.782551 2.420056 1.397282 0.000000 30 C 2.408512 2.782913 2.406615 1.384269 0.000000 31 C 3.717362 2.452723 1.433981 2.453218 3.718556 32 H 11.929954 13.252300 13.650107 12.782751 11.407670 33 H 11.076670 12.197106 12.180023 11.029887 9.782372 34 H 6.972410 8.249429 8.712076 8.007426 6.684604 35 H 8.174185 9.031241 8.942051 7.969756 6.988721 36 H 6.263215 7.321430 7.297391 6.198933 4.910738 37 H 2.913066 4.248701 5.290191 5.314181 4.315167 38 H 1.083767 2.128872 3.382305 3.866242 3.396949 39 H 2.144870 1.083761 2.154388 3.401676 3.866668 40 H 3.866436 3.401797 2.153299 1.083893 2.145908 41 H 3.386174 3.865399 3.391139 2.144548 1.082543 42 H 8.626572 9.733827 9.742956 8.638253 7.373890 43 H 8.465643 9.669467 9.896038 8.963337 7.652527 31 32 33 34 35 31 C 0.000000 32 H 15.061669 0.000000 33 H 13.467097 4.164866 0.000000 34 H 10.103427 5.615325 6.078573 0.000000 35 H 10.062334 8.093789 6.998965 4.187286 0.000000 36 H 8.611371 6.910958 4.893382 3.969048 5.149476 37 H 6.629861 9.733703 9.762831 5.042252 7.617727 38 H 4.579719 11.775136 11.296271 6.853438 8.515133 39 H 2.672667 14.057300 13.178538 9.021971 9.926042 40 H 2.673521 13.263014 11.204822 8.626105 8.153703 41 H 4.595028 10.788288 8.893560 6.295255 6.342453 42 H 11.044921 5.197670 2.576727 4.785658 6.231578 43 H 11.250155 4.795350 3.548048 4.772120 7.303488 36 37 38 39 40 36 H 0.000000 37 H 5.544891 0.000000 38 H 6.626202 2.245163 0.000000 39 H 8.324775 4.696293 2.451950 0.000000 40 H 6.508590 6.335966 4.950107 4.296236 0.000000 41 H 4.093122 4.787599 4.288809 4.949160 2.476862 42 H 2.499719 7.481827 8.875379 10.709600 8.886337 43 H 3.188676 6.906806 8.527042 10.551726 9.380137 41 42 43 41 H 0.000000 42 H 6.537851 0.000000 43 H 7.000993 1.776022 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194274 0.0637232 0.0615695 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8504381380 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000731 -0.000327 0.000214 Rot= 1.000000 0.000005 0.000001 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36122700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2230 2145. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1768 1235. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512322 A.U. after 8 cycles NFock= 8 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 0.000005273 -0.000000307 0.000009808 2 9 -0.000097325 -0.000057915 -0.000023703 3 9 -0.000084885 -0.000013699 0.000034702 4 8 -0.000010488 0.000019220 -0.000063285 5 1 0.000001681 -0.000005302 0.000055446 6 7 -0.000011224 0.000005550 -0.000117303 7 7 -0.000028505 0.000028612 0.000037356 8 7 0.000072848 -0.000054075 -0.000095530 9 7 -0.000014482 -0.000001270 0.000024535 10 7 0.000026538 -0.000064795 -0.000142253 11 6 0.000022695 -0.000020250 0.000049199 12 6 -0.000051782 0.000007958 0.000165645 13 6 -0.000087530 0.000015192 0.000018665 14 6 0.000109344 -0.000020544 -0.000041870 15 6 -0.000065137 0.000015170 0.000082835 16 6 -0.000030000 0.000011293 -0.000013576 17 6 0.000148843 0.000072232 0.000036206 18 6 -0.000034115 -0.000030024 -0.000007914 19 6 -0.000018942 0.000026258 -0.000006294 20 6 0.000128782 0.000014298 -0.000043816 21 6 -0.000028103 -0.000016285 -0.000030985 22 6 0.000001897 -0.000032886 -0.000013890 23 6 0.000005069 0.000041312 0.000003531 24 6 0.000006620 0.000007778 -0.000007025 25 6 0.000011905 0.000038395 0.000009510 26 6 0.000012824 0.000010136 -0.000038826 27 6 -0.000003720 0.000033033 0.000031015 28 6 -0.000019570 -0.000028452 -0.000002627 29 6 -0.000010935 0.000033979 0.000045239 30 6 -0.000005714 -0.000092974 -0.000036415 31 6 -0.000013632 0.000073688 0.000142702 32 1 0.000001520 0.000002341 -0.000010644 33 1 0.000014274 0.000001446 -0.000007993 34 1 -0.000003806 -0.000006667 -0.000007783 35 1 0.000018457 0.000012713 0.000000771 36 1 0.000007991 0.000015362 -0.000007799 37 1 0.000000648 -0.000019819 -0.000013436 38 1 -0.000006653 -0.000006977 -0.000003103 39 1 0.000000051 0.000002182 -0.000002209 40 1 -0.000001581 -0.000009019 -0.000001430 41 1 0.000004987 0.000010343 -0.000006246 42 1 0.000003923 -0.000003076 0.000000065 43 1 0.000021958 -0.000014155 -0.000001274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165645 RMS 0.000045176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157888 RMS 0.000020699 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= -3.49D-07 DEPred=-3.63D-07 R= 9.61D-01 Trust test= 9.61D-01 RLast= 6.24D-03 DXMaxT set to 2.44D-01 ITU= 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00189 0.00572 0.01070 0.01092 0.01169 Eigenvalues --- 0.01447 0.01512 0.01691 0.01719 0.01796 Eigenvalues --- 0.01803 0.01857 0.01985 0.02066 0.02113 Eigenvalues --- 0.02117 0.02151 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02240 0.02309 Eigenvalues --- 0.02366 0.02397 0.02489 0.02521 0.02542 Eigenvalues --- 0.02564 0.02635 0.02852 0.02986 0.03525 Eigenvalues --- 0.04654 0.04789 0.05511 0.05782 0.06577 Eigenvalues --- 0.08484 0.09149 0.09267 0.11113 0.12943 Eigenvalues --- 0.13406 0.15752 0.15879 0.15979 0.15995 Eigenvalues --- 0.16000 0.16001 0.16007 0.16051 0.16164 Eigenvalues --- 0.16608 0.17678 0.17788 0.20306 0.20983 Eigenvalues --- 0.22024 0.22880 0.23017 0.23170 0.23393 Eigenvalues --- 0.23896 0.24163 0.24213 0.24619 0.24781 Eigenvalues --- 0.24992 0.25000 0.25628 0.25948 0.26864 Eigenvalues --- 0.29537 0.30348 0.30647 0.31292 0.32739 Eigenvalues --- 0.33232 0.33423 0.34455 0.34700 0.34988 Eigenvalues --- 0.35210 0.35251 0.35381 0.35397 0.35450 Eigenvalues --- 0.35475 0.35482 0.35676 0.35797 0.35882 Eigenvalues --- 0.35965 0.36119 0.36280 0.40331 0.41208 Eigenvalues --- 0.42188 0.42746 0.44189 0.46004 0.46343 Eigenvalues --- 0.47067 0.47481 0.48123 0.49135 0.49372 Eigenvalues --- 0.50099 0.51076 0.51636 0.52343 0.53301 Eigenvalues --- 0.54748 0.55511 0.56882 0.58651 0.60809 Eigenvalues --- 0.64178 0.65051 1.53084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.42036284D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25286 0.11440 -0.17800 -0.34959 0.04655 RFO-DIIS coefs: 0.05993 0.05075 0.04388 -0.01221 -0.02858 Iteration 1 RMS(Cart)= 0.00088733 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29597 -0.00002 0.00013 -0.00012 0.00002 3.29599 R2 3.24167 -0.00001 -0.00006 0.00003 -0.00003 3.24164 R3 2.53895 0.00012 -0.00001 0.00012 0.00012 2.53906 R4 2.55911 -0.00009 0.00003 -0.00010 -0.00007 2.55904 R5 1.85474 -0.00005 -0.00021 0.00007 -0.00015 1.85459 R6 2.60760 -0.00001 0.00013 -0.00011 0.00002 2.60762 R7 2.55743 0.00002 0.00013 -0.00004 0.00009 2.55752 R8 2.49507 0.00008 0.00004 0.00009 0.00013 2.49520 R9 2.56075 -0.00004 -0.00006 0.00003 -0.00003 2.56072 R10 2.49299 0.00000 -0.00005 0.00002 -0.00003 2.49296 R11 2.53289 -0.00007 -0.00004 -0.00008 -0.00011 2.53278 R12 2.74669 -0.00001 -0.00002 -0.00001 -0.00003 2.74666 R13 2.45450 0.00002 0.00003 -0.00002 0.00002 2.45452 R14 2.60312 -0.00002 0.00004 -0.00004 -0.00000 2.60312 R15 2.18714 -0.00016 0.00043 -0.00039 0.00004 2.18719 R16 2.04190 0.00001 -0.00003 0.00005 0.00001 2.04191 R17 2.04065 0.00001 -0.00003 0.00004 0.00001 2.04066 R18 2.86537 -0.00006 0.00001 -0.00011 -0.00010 2.86527 R19 2.05111 -0.00000 -0.00002 0.00001 -0.00002 2.05109 R20 2.06527 0.00002 -0.00009 0.00011 0.00002 2.06529 R21 2.95244 0.00004 0.00010 0.00018 0.00028 2.95272 R22 2.77686 -0.00000 -0.00002 -0.00002 -0.00005 2.77681 R23 2.79917 0.00000 -0.00013 0.00005 -0.00008 2.79908 R24 2.78012 0.00003 -0.00003 0.00010 0.00007 2.78020 R25 2.98285 -0.00002 -0.00020 -0.00001 -0.00021 2.98264 R26 2.53946 -0.00003 0.00000 -0.00003 -0.00003 2.53944 R27 2.04343 0.00001 -0.00001 0.00003 0.00002 2.04344 R28 2.73792 -0.00001 0.00005 -0.00009 -0.00004 2.73788 R29 2.54337 0.00001 0.00005 -0.00002 0.00003 2.54340 R30 2.05678 -0.00001 -0.00003 0.00001 -0.00002 2.05676 R31 2.51441 0.00003 -0.00006 0.00006 -0.00000 2.51441 R32 2.79145 -0.00000 0.00006 -0.00004 0.00002 2.79147 R33 2.04989 0.00001 -0.00003 0.00005 0.00002 2.04992 R34 2.57972 -0.00001 0.00001 -0.00002 -0.00002 2.57970 R35 2.03995 0.00001 -0.00006 0.00006 0.00000 2.03995 R36 2.78655 -0.00000 0.00003 -0.00004 -0.00000 2.78655 R37 2.64418 -0.00001 0.00005 -0.00006 -0.00001 2.64416 R38 2.64278 -0.00005 0.00004 -0.00011 -0.00007 2.64270 R39 2.61407 0.00004 0.00003 0.00003 0.00007 2.61413 R40 2.04802 0.00001 -0.00008 0.00008 -0.00000 2.04802 R41 2.64244 -0.00002 0.00000 -0.00004 -0.00003 2.64241 R42 2.04801 -0.00000 -0.00005 0.00003 -0.00002 2.04799 R43 2.64048 -0.00001 0.00003 -0.00002 0.00000 2.64048 R44 2.70983 0.00000 -0.00006 0.00004 -0.00002 2.70981 R45 2.61589 0.00005 -0.00000 0.00007 0.00007 2.61595 R46 2.04826 -0.00001 -0.00005 0.00001 -0.00003 2.04823 R47 2.04571 0.00001 -0.00003 0.00005 0.00002 2.04573 A1 1.55305 -0.00001 -0.00005 0.00003 -0.00002 1.55303 A2 1.86984 0.00002 0.00018 -0.00008 0.00011 1.86994 A3 1.79670 -0.00004 -0.00017 0.00014 -0.00003 1.79667 A4 1.79573 -0.00001 -0.00010 0.00011 0.00001 1.79575 A5 1.90707 0.00005 0.00008 -0.00001 0.00006 1.90713 A6 2.09489 -0.00001 -0.00022 0.00015 -0.00007 2.09482 A7 2.28114 -0.00003 0.00015 -0.00015 -0.00000 2.28113 A8 1.95534 0.00000 -0.00005 0.00005 -0.00000 1.95534 A9 1.99855 0.00002 0.00014 -0.00016 -0.00002 1.99853 A10 2.15889 -0.00002 -0.00003 0.00001 -0.00003 2.15886 A11 2.12575 0.00000 -0.00011 0.00015 0.00005 2.12580 A12 1.92669 -0.00000 0.00005 -0.00007 -0.00002 1.92666 A13 2.21153 -0.00001 0.00011 -0.00008 0.00004 2.21157 A14 2.14496 0.00001 -0.00016 0.00015 -0.00001 2.14494 A15 1.93209 -0.00001 -0.00010 0.00008 -0.00002 1.93207 A16 1.88832 0.00001 0.00018 -0.00009 0.00009 1.88841 A17 1.90164 -0.00001 -0.00006 -0.00006 -0.00012 1.90151 A18 1.95968 0.00000 0.00016 -0.00012 0.00004 1.95972 A19 1.87482 0.00002 -0.00016 0.00019 0.00003 1.87485 A20 1.90658 -0.00000 -0.00002 0.00000 -0.00002 1.90656 A21 1.97034 -0.00000 -0.00012 0.00008 -0.00004 1.97030 A22 2.00873 -0.00000 -0.00009 0.00001 -0.00008 2.00865 A23 2.00476 0.00000 0.00011 -0.00012 -0.00001 2.00475 A24 2.12781 0.00001 0.00002 0.00014 0.00016 2.12797 A25 2.10660 0.00000 0.00023 -0.00013 0.00010 2.10670 A26 2.03547 0.00001 -0.00006 -0.00009 -0.00016 2.03531 A27 2.15110 -0.00001 -0.00029 0.00011 -0.00019 2.15091 A28 1.94315 -0.00001 0.00001 0.00001 0.00003 1.94318 A29 2.08114 0.00001 0.00020 0.00002 0.00023 2.08137 A30 2.10289 -0.00000 0.00012 -0.00003 0.00009 2.10298 A31 2.10157 0.00000 0.00016 -0.00008 0.00008 2.10165 A32 2.08169 0.00000 -0.00008 0.00008 -0.00000 2.08168 A33 2.09984 -0.00001 -0.00007 0.00000 -0.00007 2.09977 A34 2.10924 -0.00004 -0.00004 -0.00007 -0.00011 2.10913 A35 2.07284 0.00002 0.00014 -0.00002 0.00013 2.07297 A36 2.08479 0.00002 -0.00016 0.00012 -0.00003 2.08476 A37 2.02547 -0.00001 -0.00009 0.00007 -0.00002 2.02545 A38 2.06487 0.00002 0.00003 0.00007 0.00010 2.06498 A39 2.17587 -0.00002 0.00002 -0.00011 -0.00009 2.17578 A40 2.14222 -0.00001 0.00005 -0.00004 0.00001 2.14223 A41 2.05654 0.00001 -0.00016 0.00012 -0.00003 2.05651 A42 2.11914 -0.00001 0.00008 -0.00008 0.00000 2.11914 A43 2.09820 -0.00001 0.00008 -0.00002 0.00006 2.09826 A44 2.18857 -0.00000 0.00010 -0.00006 0.00004 2.18861 A45 2.02830 -0.00001 -0.00012 0.00001 -0.00011 2.02819 A46 2.14987 -0.00001 -0.00001 0.00006 0.00005 2.14992 A47 1.93238 -0.00001 -0.00006 -0.00006 -0.00013 1.93225 A48 1.93851 0.00001 0.00001 0.00001 0.00002 1.93853 A49 1.98903 0.00000 0.00003 -0.00003 0.00000 1.98904 A50 2.19539 0.00001 -0.00002 0.00003 0.00001 2.19540 A51 2.09850 -0.00001 -0.00001 0.00000 -0.00001 2.09849 A52 1.93423 0.00001 0.00007 -0.00003 0.00004 1.93427 A53 2.10103 -0.00003 -0.00006 -0.00005 -0.00011 2.10092 A54 2.24792 0.00002 -0.00001 0.00008 0.00007 2.24798 A55 1.99306 -0.00001 -0.00000 -0.00002 -0.00002 1.99303 A56 2.07725 -0.00000 0.00000 -0.00001 -0.00001 2.07725 A57 2.21288 0.00001 0.00000 0.00003 0.00003 2.21291 A58 2.12089 0.00001 -0.00001 0.00003 0.00002 2.12091 A59 2.08831 -0.00000 0.00000 -0.00001 -0.00000 2.08831 A60 2.07399 -0.00001 0.00001 -0.00002 -0.00002 2.07397 A61 2.10897 0.00000 -0.00001 0.00001 0.00001 2.10897 A62 2.10094 -0.00000 0.00006 -0.00005 0.00002 2.10096 A63 2.07328 -0.00000 -0.00006 0.00003 -0.00003 2.07325 A64 2.09078 0.00000 -0.00007 0.00006 -0.00001 2.09076 A65 2.09950 -0.00000 -0.00003 0.00002 -0.00001 2.09948 A66 2.09291 -0.00000 0.00010 -0.00008 0.00002 2.09294 A67 2.09296 -0.00001 0.00013 -0.00011 0.00002 2.09297 A68 2.09413 0.00001 -0.00006 0.00007 0.00000 2.09414 A69 2.09610 -0.00000 -0.00006 0.00004 -0.00002 2.09607 A70 2.09111 -0.00000 -0.00010 0.00006 -0.00004 2.09107 A71 2.09248 0.00000 0.00010 -0.00007 0.00003 2.09251 A72 2.09960 0.00000 -0.00000 0.00001 0.00001 2.09961 A73 2.10857 0.00001 0.00004 0.00000 0.00004 2.10862 A74 2.07541 -0.00000 0.00003 -0.00002 0.00000 2.07542 A75 2.09920 -0.00001 -0.00007 0.00002 -0.00005 2.09915 A76 3.14141 -0.00002 0.00028 -0.00024 0.00004 3.14145 A77 3.14223 -0.00002 -0.00003 -0.00020 -0.00023 3.14200 D1 0.01014 0.00001 0.00029 -0.00017 0.00013 0.01027 D2 3.12712 0.00000 0.00024 -0.00008 0.00016 3.12729 D3 -0.00902 -0.00001 -0.00027 0.00015 -0.00011 -0.00913 D4 3.13706 0.00000 -0.00007 0.00015 0.00008 3.13714 D5 -0.81250 0.00001 0.00070 -0.00007 0.00062 -0.81188 D6 1.73987 0.00002 0.00042 0.00031 0.00073 1.74060 D7 2.96171 0.00000 0.00031 0.00023 0.00053 2.96224 D8 -0.00856 0.00001 0.00009 0.00024 0.00033 -0.00824 D9 3.13376 -0.00000 -0.00004 -0.00003 -0.00007 3.13369 D10 0.00807 -0.00001 -0.00006 0.00002 -0.00005 0.00802 D11 -3.12882 -0.00001 -0.00025 0.00007 -0.00018 -3.12900 D12 -0.00004 0.00001 0.00004 0.00036 0.00041 0.00036 D13 3.12844 -0.00000 0.00010 -0.00017 -0.00008 3.12836 D14 0.00544 -0.00002 -0.00009 -0.00038 -0.00046 0.00498 D15 -3.13686 -0.00000 0.00005 -0.00012 -0.00007 -3.13693 D16 -0.00534 -0.00001 0.00001 -0.00025 -0.00023 -0.00557 D17 3.13176 -0.00000 0.00020 -0.00030 -0.00010 3.13166 D18 -3.13196 0.00001 -0.00005 0.00036 0.00032 -3.13164 D19 0.00514 0.00001 0.00014 0.00031 0.00045 0.00559 D20 -0.87427 -0.00000 -0.00093 0.00013 -0.00081 -0.87508 D21 -3.02844 0.00000 -0.00119 0.00028 -0.00090 -3.02934 D22 1.18373 0.00001 -0.00123 0.00037 -0.00086 1.18287 D23 2.25099 -0.00002 -0.00086 -0.00054 -0.00141 2.24959 D24 0.09683 -0.00001 -0.00112 -0.00038 -0.00150 0.09533 D25 -1.97419 -0.00001 -0.00116 -0.00030 -0.00146 -1.97565 D26 -0.00829 -0.00000 -0.00024 0.00013 -0.00010 -0.00839 D27 -3.12677 -0.00000 -0.00018 0.00005 -0.00014 -3.12691 D28 0.00109 0.00000 0.00002 -0.00001 0.00001 0.00110 D29 -3.13964 0.00000 0.00008 -0.00008 0.00000 -3.13964 D30 1.14563 -0.00000 -0.00041 0.00030 -0.00011 1.14552 D31 -1.36132 -0.00001 -0.00006 -0.00007 -0.00013 -1.36144 D32 -2.66966 0.00000 -0.00005 -0.00001 -0.00007 -2.66973 D33 -3.02513 -0.00000 -0.00014 0.00015 0.00001 -3.02511 D34 0.75111 -0.00001 0.00021 -0.00021 -0.00000 0.75111 D35 -0.55723 0.00000 0.00021 -0.00015 0.00006 -0.55717 D36 -0.92868 0.00000 -0.00018 0.00021 0.00003 -0.92865 D37 2.84756 -0.00000 0.00017 -0.00015 0.00002 2.84758 D38 1.53921 0.00001 0.00018 -0.00010 0.00008 1.53929 D39 -0.04126 -0.00001 -0.00016 -0.00023 -0.00039 -0.04165 D40 -2.56524 -0.00000 0.00045 -0.00028 0.00017 -2.56507 D41 2.45294 -0.00000 -0.00052 0.00016 -0.00036 2.45258 D42 -0.07104 0.00001 0.00009 0.00012 0.00020 -0.07084 D43 0.09759 0.00001 0.00020 0.00009 0.00029 0.09788 D44 2.66821 0.00001 0.00017 0.00000 0.00017 2.66839 D45 -2.35798 0.00001 -0.00008 0.00033 0.00025 -2.35774 D46 0.21264 0.00000 -0.00011 0.00025 0.00013 0.21277 D47 -2.86844 0.00000 0.00101 -0.00009 0.00092 -2.86752 D48 0.28760 0.00000 0.00083 -0.00018 0.00065 0.28826 D49 -0.27360 -0.00000 0.00036 -0.00001 0.00036 -0.27325 D50 2.88244 -0.00001 0.00018 -0.00010 0.00009 2.88253 D51 2.29974 0.00000 0.00096 -0.00001 0.00095 2.30069 D52 -0.82740 -0.00000 0.00078 -0.00010 0.00068 -0.82672 D53 0.06144 -0.00000 -0.00124 -0.00005 -0.00130 0.06014 D54 3.05897 -0.00000 -0.00122 0.00010 -0.00111 3.05786 D55 -2.49087 0.00000 -0.00065 -0.00006 -0.00071 -2.49157 D56 0.50667 -0.00000 -0.00062 0.00010 -0.00052 0.50615 D57 1.22702 -0.00001 -0.00128 -0.00008 -0.00136 1.22566 D58 -2.05863 -0.00001 -0.00125 0.00008 -0.00117 -2.05980 D59 -0.20486 -0.00001 -0.00035 -0.00009 -0.00045 -0.20531 D60 -2.56018 -0.00000 -0.00028 -0.00009 -0.00037 -2.56055 D61 2.31592 -0.00000 0.00027 -0.00008 0.00019 2.31610 D62 -0.03940 0.00000 0.00034 -0.00008 0.00026 -0.03914 D63 3.13541 -0.00000 -0.00006 -0.00011 -0.00017 3.13524 D64 -0.20167 0.00000 -0.00032 0.00009 -0.00023 -0.20190 D65 -0.02078 0.00000 0.00012 -0.00002 0.00010 -0.02068 D66 2.92532 0.00000 -0.00014 0.00018 0.00004 2.92537 D67 -2.83954 -0.00000 0.00019 -0.00006 0.00013 -2.83941 D68 0.48964 0.00000 0.00038 -0.00018 0.00019 0.48983 D69 0.49346 0.00000 0.00046 -0.00025 0.00021 0.49367 D70 -2.46055 0.00001 0.00065 -0.00038 0.00028 -2.46028 D71 -0.26561 0.00000 -0.00077 0.00039 -0.00038 -0.26599 D72 2.67501 0.00000 -0.00097 0.00054 -0.00043 2.67458 D73 2.74747 0.00000 0.00087 -0.00012 0.00075 2.74822 D74 -0.24480 0.00000 0.00086 -0.00030 0.00056 -0.24424 D75 -0.10602 -0.00001 0.00030 -0.00010 0.00021 -0.10582 D76 3.00954 -0.00001 0.00024 0.00000 0.00024 3.00978 D77 1.22898 0.00001 0.00047 0.00001 0.00048 1.22946 D78 -1.93864 0.00001 0.00041 0.00011 0.00052 -1.93812 D79 -2.70123 0.00000 0.00037 -0.00002 0.00035 -2.70088 D80 0.41433 0.00000 0.00031 0.00008 0.00039 0.41472 D81 0.00657 0.00000 0.00020 -0.00011 0.00009 0.00665 D82 -3.13597 0.00000 0.00013 -0.00004 0.00010 -3.13587 D83 -3.13999 -0.00000 -0.00002 -0.00011 -0.00013 -3.14012 D84 0.00066 -0.00000 -0.00009 -0.00003 -0.00012 0.00054 D85 -3.11474 -0.00001 -0.00095 -0.00031 -0.00126 -3.11600 D86 0.02691 -0.00001 -0.00095 -0.00028 -0.00123 0.02568 D87 0.02783 -0.00001 -0.00088 -0.00039 -0.00127 0.02656 D88 -3.11370 -0.00001 -0.00088 -0.00036 -0.00124 -3.11495 D89 -3.14023 -0.00000 -0.00004 -0.00000 -0.00004 -3.14028 D90 0.00315 -0.00000 -0.00009 -0.00002 -0.00011 0.00304 D91 0.00130 -0.00000 -0.00003 -0.00003 -0.00007 0.00124 D92 -3.13849 -0.00000 -0.00009 -0.00005 -0.00014 -3.13863 D93 3.14075 -0.00000 0.00002 -0.00000 0.00002 3.14078 D94 -0.00060 0.00000 0.00002 0.00002 0.00004 -0.00057 D95 -0.00078 0.00000 0.00002 0.00003 0.00005 -0.00074 D96 3.14104 0.00000 0.00002 0.00004 0.00006 3.14111 D97 -0.00091 0.00000 0.00002 0.00002 0.00004 -0.00087 D98 -3.14153 0.00000 -0.00001 0.00001 0.00000 -3.14153 D99 3.13891 0.00000 0.00008 0.00003 0.00011 3.13902 D100 -0.00171 0.00000 0.00005 0.00003 0.00007 -0.00163 D101 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D102 -3.14096 0.00000 -0.00002 0.00001 -0.00002 -3.14097 D103 3.14061 0.00000 0.00003 0.00001 0.00005 3.14066 D104 -0.00033 0.00000 0.00001 0.00001 0.00002 -0.00032 D105 0.00052 -0.00000 -0.00001 -0.00002 -0.00003 0.00049 D106 -3.14153 -0.00000 -0.00000 -0.00001 -0.00001 -3.14154 D107 3.14147 -0.00000 0.00001 -0.00002 -0.00000 3.14146 D108 -0.00058 -0.00000 0.00003 -0.00001 0.00001 -0.00057 D109 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00011 D110 3.14124 -0.00000 0.00000 -0.00002 -0.00002 3.14122 D111 -3.14125 -0.00000 -0.00001 -0.00000 -0.00002 -3.14127 D112 0.00010 -0.00000 -0.00001 -0.00002 -0.00003 0.00007 Item Value Threshold Converged? Maximum Force 0.000158 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.004514 0.000006 NO RMS Displacement 0.000887 0.000004 NO Predicted change in Energy=-2.167588D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.703341 5.287655 7.302853 2 9 0 -1.132987 7.896865 3.768991 3 9 0 3.825343 9.714512 3.919289 4 8 0 3.135284 5.682258 4.876374 5 1 0 3.380714 5.430247 3.960177 6 7 0 5.345727 7.381983 0.975645 7 7 0 4.516191 5.987274 2.531228 8 7 0 5.005204 7.107534 3.116135 9 7 0 2.010670 7.549036 8.469517 10 7 0 -0.425518 9.363221 15.448822 11 6 0 4.740791 6.202642 1.249233 12 6 0 5.489865 7.924640 2.170720 13 6 0 4.929054 7.267251 4.558795 14 6 0 3.522361 6.994695 5.054671 15 6 0 2.377370 8.048312 4.912062 16 6 0 1.037987 7.528145 4.552250 17 6 0 0.082606 8.360474 4.104697 18 6 0 0.277909 9.792095 4.211526 19 6 0 1.554551 10.217737 4.189501 20 6 0 2.588706 9.400969 4.373424 21 6 0 3.026136 7.623265 6.286691 22 6 0 2.275398 6.934467 7.356279 23 6 0 1.065486 5.490260 8.882314 24 6 0 1.322069 6.746112 9.351948 25 6 0 0.939668 7.292353 10.667157 26 6 0 0.266299 6.513740 11.614884 27 6 0 -0.087092 7.041136 12.843947 28 6 0 0.231422 8.368293 13.147996 29 6 0 0.904611 9.155807 12.210425 30 6 0 1.252979 8.618085 10.983318 31 6 0 -0.132250 8.918993 14.421080 32 1 0 4.458145 5.484329 0.493129 33 1 0 5.925861 8.886913 2.394448 34 1 0 0.832618 6.472608 4.666122 35 1 0 -0.576487 10.411156 4.478663 36 1 0 3.630600 8.428279 6.690793 37 1 0 0.547273 4.678504 9.369977 38 1 0 0.013548 5.482575 11.397255 39 1 0 -0.608458 6.430101 13.571498 40 1 0 1.151333 10.184470 12.446575 41 1 0 1.774338 9.221554 10.251246 42 1 0 5.266242 8.268573 4.807249 43 1 0 5.590093 6.536876 5.032096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228855 0.000000 3 F 5.962253 5.283130 0.000000 4 O 2.844991 4.934463 4.201341 0.000000 5 H 3.742646 5.147257 4.307469 0.981409 0.000000 6 N 7.595179 7.074010 4.051827 4.794874 4.071606 7 N 5.583010 6.090305 4.036866 2.738549 1.908267 8 N 5.634081 6.223075 2.972114 2.937083 2.482875 9 N 2.563084 5.665555 5.356016 4.202415 5.167247 10 N 9.354095 11.792759 12.293224 11.747572 12.725748 11 C 6.834444 6.612174 4.505605 4.000576 3.129796 12 C 6.901467 6.813033 3.005290 4.229999 3.724603 13 C 4.674814 6.145612 2.759752 2.414679 2.475942 14 C 3.358146 4.913161 2.962819 1.379895 1.914545 15 C 3.713681 3.694882 2.420423 2.484737 2.960920 16 C 3.609475 2.337216 3.598637 2.812652 3.200015 17 C 4.721992 1.343614 3.984454 4.133663 4.414140 18 C 5.646073 2.403822 3.560296 5.049492 5.358758 19 C 5.832736 3.575770 2.341526 4.851915 5.129086 20 C 5.126869 4.059392 1.354186 3.792166 4.069974 21 C 2.870095 4.869494 3.258318 2.401753 3.216788 22 C 1.744160 5.041025 4.684430 2.908154 3.875296 23 C 1.715403 6.063919 7.077622 4.513146 5.439791 24 C 2.543867 6.206524 6.677691 4.944724 5.919520 25 C 3.990057 7.228142 7.728370 6.398929 7.376295 26 C 4.707652 8.088824 9.062776 7.370885 8.334751 27 C 6.081453 9.175020 10.104633 8.701291 9.671712 28 C 6.769238 9.489447 9.994880 9.168802 10.147226 29 C 6.299590 8.774653 8.808278 8.416041 9.384960 30 C 4.984016 7.632792 7.597349 7.032561 8.000880 31 C 8.199096 10.747708 11.250912 10.595029 11.573364 32 H 7.348467 6.914648 5.480279 4.582791 3.631006 33 H 7.407886 7.259264 2.724379 4.921087 4.569226 34 H 3.019043 2.587848 4.474830 2.443589 2.842124 35 H 6.278848 2.671139 4.491582 6.024773 6.382610 36 H 3.735300 5.613475 3.061627 3.328376 4.062870 37 H 2.445519 6.674742 8.112776 5.281836 6.153003 38 H 4.433681 8.082930 9.399950 7.232358 8.163987 39 H 6.778312 9.925507 11.118052 9.496318 10.454219 40 H 7.123299 9.260223 8.949067 9.028506 9.979566 41 H 4.916668 7.226823 6.674078 6.577845 7.518777 42 H 5.273346 6.493557 2.226073 3.351833 3.511245 43 H 4.671588 6.974584 3.801323 2.603980 2.693510 6 7 8 9 10 6 N 0.000000 7 N 2.247928 0.000000 8 N 2.184715 1.355077 0.000000 9 N 8.204184 6.631743 6.149866 0.000000 10 N 15.706859 14.236634 13.662943 7.611634 0.000000 11 C 1.353382 1.319219 2.091428 7.835742 15.437239 12 C 1.320401 2.198043 1.340287 7.205604 14.607165 13 C 3.609120 2.433070 1.453470 4.887752 12.314918 14 C 4.484765 2.893158 2.443252 3.775404 11.368114 15 C 4.974990 3.806679 3.319025 3.610988 10.982189 16 C 5.600901 4.307751 4.240065 4.036277 11.146507 17 C 6.200714 5.269209 5.174851 4.840199 11.399687 18 C 6.477835 5.938274 5.545635 5.115102 11.267455 19 C 5.722184 5.423836 4.767859 5.064440 11.463995 20 C 4.818960 4.331536 3.560910 4.532303 11.478302 21 C 5.800511 4.358926 3.772945 2.408612 9.944144 22 C 7.095047 5.403652 5.045851 1.298874 8.870346 23 C 9.187736 7.245046 7.168387 2.302679 7.768007 24 C 9.314323 7.569708 7.251308 1.377513 6.861136 25 C 10.646445 8.982655 8.577917 2.458160 5.386701 26 C 11.821499 10.042488 9.748771 3.742726 4.826721 27 C 13.057117 11.342531 10.980264 4.877930 3.505993 28 C 13.239904 11.693771 11.181089 5.071989 2.591380 29 C 12.210252 10.806015 10.184124 4.218942 3.507061 30 C 10.882649 9.434381 8.846102 2.834811 4.828385 31 C 14.599670 13.098533 12.548968 6.472247 1.157410 32 H 2.149816 2.100040 3.132767 8.595110 16.203972 33 H 2.148109 3.227040 2.129468 7.350178 14.525273 34 H 5.900402 4.285094 4.496228 4.124599 11.234107 35 H 7.517954 7.021296 6.627644 5.550858 11.021131 36 H 6.057996 4.903546 4.051183 2.561465 9.696869 37 H 10.039859 8.014592 8.055053 3.345491 7.735971 38 H 11.859589 9.956654 9.804798 4.102488 5.627378 39 H 13.964738 12.179725 11.886409 5.843120 3.487264 40 H 12.531126 11.280640 10.553529 4.847779 3.489182 41 H 10.108196 8.807782 8.112791 2.455143 5.645726 42 H 3.933643 3.308652 2.067853 4.952645 12.117651 43 H 4.150749 2.776629 2.082943 5.064840 12.356536 11 12 13 14 15 11 C 0.000000 12 C 2.091776 0.000000 13 C 3.481672 2.539601 0.000000 14 C 4.073486 3.612900 1.516234 0.000000 15 C 4.733770 4.149443 2.691830 1.562514 0.000000 16 C 5.135917 5.064396 3.899809 2.590195 1.481210 17 C 5.874402 5.759225 4.988928 3.820958 2.452596 18 C 6.447997 5.900573 5.303639 4.366097 2.817670 19 C 5.909170 4.982015 4.497668 3.874118 2.430130 20 C 4.961989 3.930417 3.172435 2.669450 1.471216 21 C 5.507649 4.806455 2.594893 1.469426 1.578343 22 C 6.626443 6.180879 3.870214 2.618386 2.687982 23 C 8.501723 8.399216 6.064460 4.790659 4.901792 24 C 8.811187 8.386268 6.021316 4.834218 4.745731 25 C 10.214367 9.658857 7.295746 6.185378 5.979931 26 C 11.294449 10.884324 8.491022 7.339594 7.193007 27 C 12.587650 12.074800 9.687961 8.585052 8.366766 28 C 12.907557 12.179846 9.851620 8.844148 8.516930 29 C 11.982704 11.105674 8.849306 7.920090 7.527394 30 C 10.618456 9.802752 7.524146 6.552430 6.200729 31 C 14.304638 13.515482 11.207574 10.236636 9.873079 32 H 1.080534 3.135901 4.464326 4.895362 5.516394 33 H 3.149797 1.079869 2.881202 4.053898 4.430962 34 H 5.198253 5.479542 4.174179 2.767357 2.220268 35 H 7.510942 6.950538 6.340468 5.366986 3.807379 36 H 5.983023 4.913408 2.753068 2.178021 2.208811 37 H 9.265802 9.316433 7.003506 5.730424 5.880295 38 H 11.218185 11.003758 8.608822 7.404502 7.363993 39 H 13.435193 13.015411 10.611017 9.482551 9.301591 40 H 12.414494 11.380813 9.219459 8.392656 7.926867 41 H 9.947358 8.987883 6.795258 5.917675 5.499730 42 H 4.147728 2.668254 1.085389 2.173730 2.899152 43 H 3.891411 3.181730 1.092902 2.117929 3.552526 16 17 18 19 20 16 C 0.000000 17 C 1.343811 0.000000 18 C 2.412318 1.448825 0.000000 19 C 2.762667 2.371337 1.345908 0.000000 20 C 2.438068 2.726789 2.349249 1.330569 0.000000 21 C 2.640088 3.737505 4.069752 3.646238 2.648050 22 C 3.121893 4.173083 4.695260 4.618221 3.883198 23 C 4.785728 5.659489 6.398619 6.679126 6.159865 24 C 4.871281 5.628150 6.065658 6.225519 5.782589 25 C 6.120241 6.703829 6.954265 7.134142 6.839347 26 C 7.176720 7.736089 8.096755 8.397351 8.134397 27 C 8.381838 8.839906 9.067507 9.364039 9.191217 28 C 8.674287 9.044527 9.049302 9.242606 9.144197 29 C 7.830371 8.186029 8.048602 8.116978 8.019655 30 C 6.526318 6.982232 6.941630 6.986114 6.788798 31 C 10.034825 10.333725 10.255025 10.450706 10.420715 32 H 5.687805 6.360894 7.060998 6.670770 5.821646 33 H 5.513046 6.111115 6.001708 4.909345 3.913720 34 H 1.081343 2.107548 3.396079 3.843741 3.427072 35 H 3.305101 2.186218 1.088389 2.159246 3.324153 36 H 3.479260 4.390986 4.387174 3.710607 2.720638 37 H 5.618875 6.441739 7.268493 7.650820 7.171798 38 H 7.217197 7.840184 8.383111 8.760603 8.445085 39 H 9.233814 9.686291 9.984875 10.346336 10.180987 40 H 8.330023 8.605584 8.290528 8.266981 8.237457 41 H 5.990693 6.433000 6.248443 6.146987 5.936681 42 H 4.300162 5.231836 5.249711 4.237629 2.939341 43 H 4.683432 5.875202 6.284034 5.526691 4.200620 21 22 23 24 25 21 C 0.000000 22 C 1.477183 0.000000 23 C 3.889874 2.424542 0.000000 24 C 3.615113 2.219686 1.365121 0.000000 25 C 4.863264 3.588059 2.539494 1.474579 0.000000 26 C 6.102244 4.727494 3.025417 2.507893 1.399232 27 C 7.282079 5.975553 4.407741 3.777146 2.419868 28 C 7.446006 6.306955 5.212943 4.269774 2.795322 29 C 6.476123 5.511455 4.953628 3.761886 2.419787 30 C 5.117818 4.127386 3.772619 2.484034 1.398459 31 C 8.821712 7.723116 6.623345 5.703732 4.229292 32 H 6.339642 7.346436 9.049232 9.481864 10.916019 33 H 5.015453 6.462020 8.789363 8.613056 9.789916 34 H 2.960030 3.087373 4.335379 4.719251 6.057711 35 H 4.901039 5.338659 6.804663 6.386389 7.093879 36 H 1.084769 2.123893 4.473760 3.903940 4.933854 37 H 4.931839 3.482925 1.079495 2.208085 2.944292 38 H 6.306830 4.853189 2.726089 2.737158 2.160101 39 H 8.228142 6.870222 5.066935 4.650957 3.402260 40 H 6.929562 6.143057 5.894653 4.629058 3.402275 41 H 4.454124 3.723259 4.037201 2.672283 2.142772 42 H 2.761023 4.150005 6.478544 6.207147 7.349202 43 H 3.054199 4.067814 6.032550 6.076260 7.345142 26 27 28 29 30 26 C 0.000000 27 C 1.383339 0.000000 28 C 2.406454 1.398301 0.000000 29 C 2.782558 2.420054 1.397284 0.000000 30 C 2.408460 2.782894 2.406617 1.384304 0.000000 31 C 3.717368 2.452700 1.433970 2.453194 3.718550 32 H 11.929991 13.252378 13.650205 12.782894 11.407786 33 H 11.076057 12.196497 12.179262 11.028992 9.781451 34 H 6.971922 8.248994 8.711903 8.007574 6.684814 35 H 8.174704 9.031861 8.943341 7.971806 6.990893 36 H 6.263437 7.321660 7.297498 6.198923 4.910690 37 H 2.913185 4.248872 5.290344 5.314328 4.315228 38 H 1.083765 2.128886 3.382297 3.866247 3.396904 39 H 2.144886 1.083751 2.154378 3.401672 3.866639 40 H 3.866427 3.401787 2.153306 1.083876 2.145930 41 H 3.386140 3.865390 3.391136 2.144557 1.082552 42 H 8.626863 9.734131 9.743071 8.638172 7.373755 43 H 8.466193 9.670043 9.896327 8.963311 7.652388 31 32 33 34 35 31 C 0.000000 32 H 15.061755 0.000000 33 H 13.466315 4.164947 0.000000 34 H 10.103216 5.615605 6.077047 0.000000 35 H 10.063576 8.093554 6.996270 4.187228 0.000000 36 H 8.611456 6.911058 4.892561 3.968961 5.150233 37 H 6.630018 9.733587 9.762066 5.042468 7.619127 38 H 4.579710 11.775161 11.295818 6.852678 8.515044 39 H 2.672667 14.057336 13.178001 9.021321 9.926201 40 H 2.673516 13.263152 11.203796 8.626410 8.156248 41 H 4.595012 10.788444 8.892492 6.295804 6.345411 42 H 11.045022 5.197756 2.576635 4.785648 6.231862 43 H 11.250454 4.794933 3.548606 4.771964 7.303632 36 37 38 39 40 36 H 0.000000 37 H 5.544885 0.000000 38 H 6.626539 2.245273 0.000000 39 H 8.325048 4.696444 2.451943 0.000000 40 H 6.508456 6.336088 4.950095 4.296231 0.000000 41 H 4.092899 4.787654 4.288785 4.949141 2.476855 42 H 2.499714 7.481695 8.875853 10.710002 8.886082 43 H 3.188777 6.906576 8.527875 10.552479 9.379874 41 42 43 41 H 0.000000 42 H 6.537483 0.000000 43 H 7.000501 1.776010 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194159 0.0637234 0.0615700 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8395003566 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.001081 -0.000548 0.000356 Rot= 1.000000 0.000010 0.000000 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1735. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2301 1639. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2832 100. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512345 A.U. after 7 cycles NFock= 7 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 0.000000313 0.000018850 -0.000004701 2 9 -0.000061504 -0.000029616 -0.000012283 3 9 -0.000053497 -0.000010146 0.000016695 4 8 -0.000022198 0.000045015 0.000007905 5 1 0.000015311 -0.000020823 -0.000005270 6 7 0.000012115 -0.000014783 -0.000060013 7 7 0.000015105 -0.000017482 0.000044269 8 7 0.000027047 -0.000043145 -0.000061140 9 7 -0.000013529 -0.000005802 0.000010720 10 7 0.000048340 -0.000090611 -0.000189872 11 6 -0.000011481 0.000058432 0.000024329 12 6 -0.000030325 -0.000001791 0.000074897 13 6 -0.000063122 0.000011479 0.000015909 14 6 0.000066619 -0.000046276 -0.000027882 15 6 -0.000037539 0.000030406 0.000042247 16 6 -0.000018190 -0.000018348 -0.000010569 17 6 0.000097071 0.000066688 0.000028638 18 6 -0.000026589 -0.000044075 -0.000020256 19 6 -0.000020899 0.000036116 0.000013156 20 6 0.000094151 -0.000007204 -0.000024450 21 6 -0.000018595 -0.000006556 -0.000008584 22 6 0.000003468 -0.000027928 -0.000004623 23 6 0.000006293 0.000016420 0.000014641 24 6 0.000003859 0.000011036 -0.000012598 25 6 0.000002906 0.000017784 0.000007576 26 6 0.000001404 0.000012923 -0.000007391 27 6 0.000007772 0.000012063 -0.000009188 28 6 -0.000008668 -0.000015410 0.000000103 29 6 -0.000007369 -0.000000696 0.000015240 30 6 0.000000427 -0.000038041 -0.000013049 31 6 -0.000044585 0.000105606 0.000196271 32 1 0.000003812 0.000003123 -0.000005198 33 1 0.000010310 -0.000000238 -0.000015193 34 1 -0.000002160 -0.000001883 -0.000003451 35 1 0.000008286 0.000012237 -0.000002662 36 1 0.000005458 0.000008688 -0.000003241 37 1 0.000000377 -0.000014640 -0.000005931 38 1 -0.000006350 -0.000008359 -0.000004578 39 1 -0.000003285 -0.000000914 0.000002795 40 1 0.000000386 0.000000859 0.000001368 41 1 0.000002388 0.000005794 -0.000003174 42 1 0.000003681 -0.000000546 -0.000004389 43 1 0.000012985 -0.000008206 0.000002923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196271 RMS 0.000037998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215598 RMS 0.000018050 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= -2.27D-07 DEPred=-2.17D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.55D-03 DXMaxT set to 2.44D-01 ITU= 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00179 0.00532 0.01042 0.01082 0.01170 Eigenvalues --- 0.01448 0.01512 0.01648 0.01719 0.01794 Eigenvalues --- 0.01803 0.01857 0.01973 0.02075 0.02113 Eigenvalues --- 0.02118 0.02156 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02240 0.02320 Eigenvalues --- 0.02396 0.02460 0.02503 0.02525 0.02543 Eigenvalues --- 0.02582 0.02675 0.02934 0.03289 0.03802 Eigenvalues --- 0.04660 0.04883 0.05481 0.05825 0.06587 Eigenvalues --- 0.08502 0.09036 0.09235 0.11089 0.12826 Eigenvalues --- 0.13297 0.15549 0.15842 0.15984 0.15995 Eigenvalues --- 0.16000 0.16001 0.16007 0.16059 0.16128 Eigenvalues --- 0.16542 0.17764 0.17924 0.20280 0.20972 Eigenvalues --- 0.22017 0.22772 0.23006 0.23164 0.23383 Eigenvalues --- 0.23986 0.24121 0.24172 0.24619 0.24797 Eigenvalues --- 0.24993 0.25004 0.25504 0.25918 0.27060 Eigenvalues --- 0.29208 0.30279 0.30727 0.30950 0.32497 Eigenvalues --- 0.33243 0.33501 0.34331 0.34720 0.34997 Eigenvalues --- 0.35207 0.35263 0.35332 0.35393 0.35447 Eigenvalues --- 0.35476 0.35491 0.35656 0.35801 0.35902 Eigenvalues --- 0.35956 0.36162 0.36329 0.40372 0.41291 Eigenvalues --- 0.42146 0.42755 0.44510 0.45965 0.46063 Eigenvalues --- 0.46442 0.47153 0.48049 0.49036 0.49467 Eigenvalues --- 0.49945 0.50536 0.51902 0.52356 0.53491 Eigenvalues --- 0.54766 0.55888 0.56696 0.58784 0.61540 Eigenvalues --- 0.64896 0.65308 1.53087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.32216539D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.59895 -0.12137 -0.27909 -0.30763 -0.01122 RFO-DIIS coefs: 0.09338 0.04970 0.00829 -0.03102 0.00000 Iteration 1 RMS(Cart)= 0.00106815 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29599 -0.00002 0.00004 -0.00008 -0.00004 3.29594 R2 3.24164 0.00000 -0.00003 0.00002 -0.00002 3.24162 R3 2.53906 0.00007 0.00015 0.00002 0.00017 2.53923 R4 2.55904 -0.00006 -0.00010 -0.00002 -0.00011 2.55893 R5 1.85459 0.00001 -0.00018 0.00010 -0.00008 1.85451 R6 2.60762 -0.00002 0.00002 -0.00005 -0.00003 2.60759 R7 2.55752 -0.00001 0.00010 -0.00006 0.00005 2.55757 R8 2.49520 0.00002 0.00020 -0.00008 0.00012 2.49531 R9 2.56072 -0.00003 -0.00002 -0.00005 -0.00007 2.56066 R10 2.49296 0.00002 -0.00003 0.00003 0.00000 2.49296 R11 2.53278 -0.00002 -0.00017 0.00007 -0.00010 2.53267 R12 2.74666 0.00000 -0.00006 0.00004 -0.00002 2.74664 R13 2.45452 0.00000 0.00003 -0.00002 0.00001 2.45453 R14 2.60312 -0.00002 -0.00005 0.00003 -0.00002 2.60310 R15 2.18719 -0.00022 0.00000 -0.00008 -0.00008 2.18711 R16 2.04191 0.00000 0.00003 -0.00002 0.00001 2.04192 R17 2.04066 0.00000 0.00002 -0.00002 0.00000 2.04066 R18 2.86527 -0.00003 -0.00016 0.00002 -0.00014 2.86513 R19 2.05109 0.00000 -0.00002 0.00001 -0.00001 2.05108 R20 2.06529 0.00001 0.00005 -0.00001 0.00004 2.06532 R21 2.95272 0.00003 0.00033 0.00004 0.00037 2.95310 R22 2.77681 0.00000 -0.00001 -0.00003 -0.00004 2.77677 R23 2.79908 0.00001 -0.00011 0.00002 -0.00009 2.79899 R24 2.78020 0.00001 0.00008 -0.00005 0.00003 2.78023 R25 2.98264 -0.00001 -0.00018 -0.00001 -0.00019 2.98245 R26 2.53944 -0.00001 -0.00005 0.00003 -0.00002 2.53942 R27 2.04344 0.00000 0.00003 -0.00001 0.00002 2.04346 R28 2.73788 -0.00003 -0.00005 -0.00007 -0.00012 2.73776 R29 2.54340 0.00001 0.00004 0.00003 0.00008 2.54348 R30 2.05676 0.00000 -0.00002 0.00002 -0.00001 2.05675 R31 2.51441 0.00004 0.00001 0.00006 0.00007 2.51449 R32 2.79147 -0.00000 0.00005 -0.00004 0.00001 2.79148 R33 2.04992 0.00001 0.00004 -0.00001 0.00003 2.04995 R34 2.57970 -0.00000 -0.00001 -0.00000 -0.00001 2.57969 R35 2.03995 0.00001 0.00000 0.00002 0.00002 2.03997 R36 2.78655 -0.00000 0.00000 -0.00001 -0.00000 2.78655 R37 2.64416 -0.00001 -0.00002 0.00000 -0.00002 2.64414 R38 2.64270 -0.00002 -0.00013 0.00005 -0.00008 2.64262 R39 2.61413 0.00000 0.00012 -0.00008 0.00005 2.61418 R40 2.04802 0.00001 -0.00000 0.00002 0.00002 2.04804 R41 2.64241 -0.00001 -0.00007 0.00004 -0.00003 2.64238 R42 2.04799 0.00000 -0.00003 0.00002 -0.00001 2.04799 R43 2.64048 -0.00001 -0.00001 -0.00000 -0.00001 2.64048 R44 2.70981 0.00001 -0.00003 0.00004 0.00001 2.70982 R45 2.61595 0.00002 0.00012 -0.00006 0.00007 2.61602 R46 2.04823 0.00000 -0.00005 0.00003 -0.00002 2.04821 R47 2.04573 0.00001 0.00003 -0.00001 0.00002 2.04575 A1 1.55303 -0.00000 -0.00009 0.00008 -0.00001 1.55303 A2 1.86994 0.00002 0.00017 -0.00000 0.00017 1.87011 A3 1.79667 -0.00003 0.00004 -0.00015 -0.00010 1.79657 A4 1.79575 -0.00003 0.00014 -0.00023 -0.00008 1.79566 A5 1.90713 0.00002 0.00002 0.00009 0.00011 1.90724 A6 2.09482 0.00000 -0.00001 -0.00005 -0.00006 2.09476 A7 2.28113 -0.00003 -0.00001 -0.00005 -0.00006 2.28107 A8 1.95534 0.00000 0.00001 0.00000 0.00001 1.95535 A9 1.99853 0.00003 -0.00016 0.00025 0.00008 1.99861 A10 2.15886 -0.00002 0.00003 -0.00013 -0.00010 2.15876 A11 2.12580 -0.00001 0.00014 -0.00012 0.00002 2.12581 A12 1.92666 0.00001 -0.00004 0.00003 -0.00001 1.92665 A13 2.21157 -0.00002 0.00007 -0.00012 -0.00006 2.21151 A14 2.14494 0.00001 -0.00003 0.00010 0.00007 2.14501 A15 1.93207 0.00001 -0.00008 0.00006 -0.00003 1.93204 A16 1.88841 -0.00001 0.00013 -0.00010 0.00003 1.88844 A17 1.90151 -0.00000 -0.00018 0.00009 -0.00009 1.90143 A18 1.95972 -0.00000 -0.00001 0.00004 0.00004 1.95975 A19 1.87485 0.00000 0.00012 -0.00006 0.00006 1.87491 A20 1.90656 -0.00000 -0.00000 -0.00002 -0.00002 1.90654 A21 1.97030 0.00001 -0.00008 0.00010 0.00002 1.97032 A22 2.00865 -0.00001 -0.00016 0.00004 -0.00012 2.00853 A23 2.00475 -0.00000 0.00018 -0.00017 0.00001 2.00476 A24 2.12797 0.00001 0.00016 -0.00005 0.00011 2.12808 A25 2.10670 -0.00000 0.00005 0.00002 0.00007 2.10677 A26 2.03531 -0.00000 -0.00017 -0.00003 -0.00020 2.03511 A27 2.15091 -0.00000 -0.00023 0.00003 -0.00020 2.15072 A28 1.94318 0.00000 0.00002 0.00005 0.00007 1.94325 A29 2.08137 0.00000 0.00026 -0.00004 0.00022 2.08159 A30 2.10298 -0.00000 0.00013 -0.00004 0.00010 2.10308 A31 2.10165 -0.00001 0.00004 -0.00002 0.00001 2.10166 A32 2.08168 0.00001 0.00003 0.00000 0.00004 2.08172 A33 2.09977 0.00000 -0.00007 0.00002 -0.00005 2.09972 A34 2.10913 -0.00002 -0.00016 0.00001 -0.00015 2.10898 A35 2.07297 -0.00000 0.00015 -0.00007 0.00008 2.07305 A36 2.08476 0.00002 -0.00003 0.00008 0.00006 2.08481 A37 2.02545 -0.00000 0.00002 0.00005 0.00007 2.02552 A38 2.06498 0.00001 0.00012 -0.00003 0.00009 2.06507 A39 2.17578 -0.00001 -0.00012 -0.00004 -0.00016 2.17562 A40 2.14223 -0.00001 -0.00011 0.00000 -0.00011 2.14212 A41 2.05651 0.00001 -0.00002 -0.00003 -0.00005 2.05645 A42 2.11914 -0.00000 -0.00004 0.00001 -0.00004 2.11911 A43 2.09826 -0.00001 0.00010 0.00001 0.00011 2.09837 A44 2.18861 -0.00000 0.00014 -0.00010 0.00004 2.18865 A45 2.02819 -0.00000 -0.00009 -0.00004 -0.00013 2.02806 A46 2.14992 -0.00001 0.00007 -0.00003 0.00004 2.14995 A47 1.93225 -0.00000 -0.00022 0.00007 -0.00015 1.93211 A48 1.93853 0.00000 -0.00004 0.00007 0.00003 1.93856 A49 1.98904 0.00000 0.00004 -0.00004 -0.00000 1.98904 A50 2.19540 0.00000 0.00009 -0.00007 0.00001 2.19541 A51 2.09849 -0.00001 -0.00012 0.00011 -0.00001 2.09848 A52 1.93427 -0.00000 0.00012 -0.00010 0.00002 1.93429 A53 2.10092 -0.00001 -0.00018 0.00005 -0.00013 2.10078 A54 2.24798 0.00001 0.00006 0.00005 0.00011 2.24810 A55 1.99303 -0.00000 -0.00007 0.00005 -0.00002 1.99301 A56 2.07725 -0.00000 -0.00002 0.00002 -0.00000 2.07724 A57 2.21291 0.00000 0.00010 -0.00007 0.00003 2.21293 A58 2.12091 0.00000 0.00008 -0.00007 0.00001 2.12092 A59 2.08831 0.00000 -0.00002 0.00003 0.00000 2.08831 A60 2.07397 -0.00000 -0.00005 0.00004 -0.00001 2.07396 A61 2.10897 0.00000 0.00003 -0.00003 0.00001 2.10898 A62 2.10096 -0.00000 -0.00000 0.00001 0.00001 2.10097 A63 2.07325 0.00000 -0.00003 0.00001 -0.00002 2.07323 A64 2.09076 0.00001 -0.00001 0.00001 0.00001 2.09077 A65 2.09948 -0.00000 0.00001 -0.00002 -0.00001 2.09947 A66 2.09294 -0.00000 -0.00000 0.00001 0.00001 2.09294 A67 2.09297 -0.00001 -0.00001 0.00000 -0.00001 2.09297 A68 2.09414 0.00001 0.00002 0.00001 0.00003 2.09416 A69 2.09607 -0.00000 -0.00001 -0.00001 -0.00002 2.09606 A70 2.09107 0.00000 -0.00003 0.00001 -0.00002 2.09105 A71 2.09251 -0.00000 0.00001 0.00001 0.00002 2.09253 A72 2.09961 -0.00000 0.00002 -0.00002 0.00000 2.09961 A73 2.10862 0.00000 0.00007 -0.00004 0.00003 2.10865 A74 2.07542 0.00000 -0.00003 0.00005 0.00002 2.07543 A75 2.09915 -0.00000 -0.00004 -0.00001 -0.00005 2.09910 A76 3.14145 -0.00002 -0.00001 -0.00012 -0.00013 3.14132 A77 3.14200 -0.00000 0.00002 -0.00004 -0.00002 3.14198 D1 0.01027 -0.00000 0.00003 -0.00002 0.00001 0.01028 D2 3.12729 -0.00000 0.00026 -0.00020 0.00006 3.12734 D3 -0.00913 0.00000 -0.00004 0.00004 0.00000 -0.00913 D4 3.13714 0.00000 0.00008 0.00009 0.00018 3.13732 D5 -0.81188 0.00001 0.00060 0.00019 0.00079 -0.81108 D6 1.74060 0.00002 0.00054 0.00031 0.00085 1.74145 D7 2.96224 0.00001 0.00038 0.00026 0.00063 2.96288 D8 -0.00824 -0.00001 0.00010 -0.00031 -0.00021 -0.00844 D9 3.13369 0.00000 0.00003 0.00001 0.00004 3.13373 D10 0.00802 0.00000 -0.00003 0.00017 0.00014 0.00817 D11 -3.12900 0.00000 -0.00008 0.00013 0.00006 -3.12894 D12 0.00036 -0.00001 0.00009 -0.00018 -0.00008 0.00028 D13 3.12836 -0.00002 -0.00032 -0.00039 -0.00070 3.12766 D14 0.00498 0.00001 -0.00012 0.00030 0.00018 0.00517 D15 -3.13693 -0.00000 -0.00006 -0.00000 -0.00006 -3.13699 D16 -0.00557 0.00000 -0.00004 -0.00000 -0.00004 -0.00562 D17 3.13166 0.00000 0.00000 0.00003 0.00004 3.13169 D18 -3.13164 0.00001 0.00043 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0.00006 -0.00002 -0.92868 D37 2.84758 -0.00001 0.00011 -0.00010 0.00001 2.84758 D38 1.53929 0.00001 0.00020 -0.00008 0.00012 1.53941 D39 -0.04165 -0.00001 -0.00018 -0.00018 -0.00036 -0.04201 D40 -2.56507 -0.00001 0.00050 -0.00029 0.00021 -2.56486 D41 2.45258 0.00000 -0.00035 0.00000 -0.00034 2.45223 D42 -0.07084 0.00001 0.00033 -0.00011 0.00022 -0.07062 D43 0.09788 0.00001 0.00045 -0.00011 0.00034 0.09821 D44 2.66839 0.00001 0.00047 -0.00024 0.00023 2.66862 D45 -2.35774 0.00000 0.00026 -0.00007 0.00019 -2.35755 D46 0.21277 -0.00000 0.00028 -0.00019 0.00008 0.21286 D47 -2.86752 -0.00000 0.00100 -0.00000 0.00100 -2.86652 D48 0.28826 -0.00000 0.00069 0.00008 0.00077 0.28903 D49 -0.27325 -0.00000 0.00032 0.00009 0.00041 -0.27283 D50 2.88253 -0.00000 0.00001 0.00018 0.00019 2.88272 D51 2.30069 0.00000 0.00103 0.00004 0.00107 2.30176 D52 -0.82672 0.00000 0.00072 0.00013 0.00084 -0.82588 D53 0.06014 0.00000 -0.00142 0.00009 -0.00133 0.05881 D54 3.05786 -0.00000 -0.00111 -0.00003 -0.00114 3.05673 D55 -2.49157 0.00000 -0.00072 0.00001 -0.00071 -2.49228 D56 0.50615 -0.00000 -0.00040 -0.00011 -0.00052 0.50564 D57 1.22566 -0.00000 -0.00148 0.00007 -0.00142 1.22424 D58 -2.05980 -0.00001 -0.00117 -0.00006 -0.00122 -2.06102 D59 -0.20531 -0.00001 -0.00062 0.00009 -0.00053 -0.20584 D60 -2.56055 -0.00000 -0.00034 -0.00009 -0.00044 -2.56099 D61 2.31610 -0.00000 0.00012 0.00006 0.00018 2.31628 D62 -0.03914 0.00000 0.00040 -0.00012 0.00027 -0.03887 D63 3.13524 0.00000 -0.00010 0.00000 -0.00010 3.13514 D64 -0.20190 0.00000 -0.00028 0.00013 -0.00015 -0.20205 D65 -0.02068 0.00000 0.00021 -0.00009 0.00013 -0.02056 D66 2.92537 0.00000 0.00003 0.00004 0.00008 2.92544 D67 -2.83941 -0.00001 0.00013 -0.00024 -0.00011 -2.83953 D68 0.48983 -0.00000 0.00005 -0.00012 -0.00007 0.48976 D69 0.49367 -0.00000 0.00034 -0.00038 -0.00004 0.49363 D70 -2.46028 0.00000 0.00026 -0.00025 0.00001 -2.46027 D71 -0.26599 0.00001 -0.00044 0.00039 -0.00006 -0.26605 D72 2.67458 0.00001 -0.00032 0.00025 -0.00007 2.67451 D73 2.74822 -0.00001 0.00084 -0.00027 0.00056 2.74879 D74 -0.24424 -0.00000 0.00051 -0.00014 0.00036 -0.24388 D75 -0.10582 -0.00001 0.00028 -0.00008 0.00020 -0.10562 D76 3.00978 -0.00001 0.00053 -0.00028 0.00025 3.01003 D77 1.22946 0.00000 0.00063 -0.00012 0.00051 1.22997 D78 -1.93812 0.00001 0.00087 -0.00032 0.00055 -1.93757 D79 -2.70088 -0.00000 0.00028 0.00006 0.00034 -2.70053 D80 0.41472 -0.00000 0.00053 -0.00014 0.00039 0.41511 D81 0.00665 -0.00000 0.00004 -0.00006 -0.00002 0.00663 D82 -3.13587 -0.00000 0.00003 0.00003 0.00006 -3.13581 D83 -3.14012 -0.00000 -0.00010 -0.00012 -0.00021 -3.14033 D84 0.00054 -0.00000 -0.00011 -0.00003 -0.00013 0.00041 D85 -3.11600 -0.00001 -0.00131 -0.00028 -0.00160 -3.11759 D86 0.02568 -0.00001 -0.00127 -0.00031 -0.00159 0.02409 D87 0.02656 -0.00001 -0.00130 -0.00038 -0.00168 0.02489 D88 -3.11495 -0.00001 -0.00126 -0.00041 -0.00167 -3.11661 D89 -3.14028 -0.00000 -0.00004 -0.00004 -0.00008 -3.14035 D90 0.00304 -0.00000 -0.00010 -0.00007 -0.00017 0.00287 D91 0.00124 -0.00000 -0.00008 -0.00001 -0.00009 0.00115 D92 -3.13863 -0.00000 -0.00014 -0.00004 -0.00018 -3.13882 D93 3.14078 0.00000 0.00001 0.00004 0.00005 3.14083 D94 -0.00057 0.00000 0.00004 0.00002 0.00007 -0.00050 D95 -0.00074 0.00000 0.00005 0.00001 0.00006 -0.00067 D96 3.14111 0.00000 0.00008 -0.00001 0.00008 3.14118 D97 -0.00087 0.00000 0.00005 0.00000 0.00005 -0.00083 D98 -3.14153 0.00000 0.00001 -0.00001 -0.00000 -3.14153 D99 3.13902 0.00000 0.00011 0.00003 0.00014 3.13917 D100 -0.00163 0.00000 0.00007 0.00002 0.00010 -0.00154 D101 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D102 -3.14097 0.00000 -0.00004 0.00002 -0.00002 -3.14099 D103 3.14066 0.00000 0.00005 0.00001 0.00006 3.14072 D104 -0.00032 0.00000 0.00000 0.00003 0.00003 -0.00029 D105 0.00049 -0.00000 -0.00003 -0.00000 -0.00003 0.00046 D106 -3.14154 -0.00000 -0.00002 0.00000 -0.00002 -3.14156 D107 3.14146 -0.00000 0.00001 -0.00002 -0.00000 3.14146 D108 -0.00057 -0.00000 0.00003 -0.00001 0.00001 -0.00055 D109 -0.00011 0.00000 0.00000 -0.00001 -0.00000 -0.00012 D110 3.14122 -0.00000 -0.00003 0.00001 -0.00002 3.14120 D111 -3.14127 -0.00000 -0.00001 -0.00001 -0.00002 -3.14129 D112 0.00007 -0.00000 -0.00005 0.00001 -0.00004 0.00003 Item Value Threshold Converged? Maximum Force 0.000216 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.004807 0.000006 NO RMS Displacement 0.001068 0.000004 NO Predicted change in Energy=-1.529372D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704249 5.287281 7.303368 2 9 0 -1.132461 7.895859 3.767729 3 9 0 3.825629 9.714808 3.920813 4 8 0 3.135357 5.682320 4.876334 5 1 0 3.381287 5.430069 3.960383 6 7 0 5.344041 7.382911 0.975574 7 7 0 4.516651 5.987109 2.531436 8 7 0 5.005120 7.107634 3.116208 9 7 0 2.010786 7.548947 8.469656 10 7 0 -0.425747 9.363397 15.448753 11 6 0 4.740130 6.203059 1.249343 12 6 0 5.488459 7.925397 2.170761 13 6 0 4.929103 7.267269 4.558872 14 6 0 3.522511 6.994694 5.054799 15 6 0 2.377279 8.048380 4.912478 16 6 0 1.038144 7.527959 4.552310 17 6 0 0.082925 8.359971 4.103854 18 6 0 0.277909 9.791612 4.210143 19 6 0 1.554502 10.217562 4.188713 20 6 0 2.588677 9.401002 4.373729 21 6 0 3.026267 7.623164 6.286835 22 6 0 2.275757 6.934269 7.356529 23 6 0 1.066257 5.489968 8.882755 24 6 0 1.322390 6.745979 9.352189 25 6 0 0.939814 7.292322 10.667301 26 6 0 0.264973 6.514260 11.614418 27 6 0 -0.088488 7.041736 12.843453 28 6 0 0.231392 8.368424 13.148048 29 6 0 0.905995 9.155413 12.211058 30 6 0 1.254432 8.617574 10.983984 31 6 0 -0.132352 8.919227 14.421070 32 1 0 4.457621 5.484709 0.493217 33 1 0 5.923829 8.887972 2.394423 34 1 0 0.832811 6.472433 4.666434 35 1 0 -0.576688 10.410722 4.476508 36 1 0 3.630749 8.428238 6.690836 37 1 0 0.548445 4.677988 9.370494 38 1 0 0.011016 5.483479 11.396329 39 1 0 -0.611001 6.431111 13.570521 40 1 0 1.153774 10.183722 12.447600 41 1 0 1.776874 9.220677 10.252365 42 1 0 5.266355 8.268547 4.807384 43 1 0 5.590227 6.536825 5.031993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229947 0.000000 3 F 5.961956 5.283433 0.000000 4 O 2.845105 4.933866 4.201244 0.000000 5 H 3.742779 5.146956 4.307899 0.981365 0.000000 6 N 7.594783 7.071374 4.051883 4.794395 4.071251 7 N 5.583073 6.089681 4.037774 2.738506 1.908202 8 N 5.633982 6.222193 2.972532 2.936934 2.482678 9 N 2.563070 5.666433 5.355051 4.202490 5.167346 10 N 9.354084 11.794042 12.291911 11.747673 12.725848 11 C 6.834212 6.610232 4.506157 4.000192 3.129490 12 C 6.900982 6.810856 3.004942 4.229493 3.724189 13 C 4.674644 6.145208 2.759569 2.414616 2.475727 14 C 3.358185 4.912984 2.962570 1.379879 1.914613 15 C 3.713892 3.694860 2.420350 2.484800 2.961430 16 C 3.610077 2.337188 3.598773 2.812415 3.200287 17 C 4.723030 1.343705 3.984585 4.133266 4.414080 18 C 5.647255 2.403904 3.560327 5.049268 5.358768 19 C 5.833624 3.575933 2.341485 4.851840 5.129265 20 C 5.127153 4.059502 1.354126 3.792107 4.070307 21 C 2.870090 4.869833 3.257609 2.401726 3.216843 22 C 1.744138 5.041834 4.683763 2.908205 3.875386 23 C 1.715394 6.065159 7.077024 4.513267 5.439917 24 C 2.543871 6.207633 6.676824 4.944845 5.919649 25 C 3.990062 7.229293 7.727320 6.399048 7.376417 26 C 4.707668 8.089015 9.061640 7.371092 8.334934 27 C 6.081493 9.175412 10.103422 8.701505 9.671905 28 C 6.769271 9.490722 9.993655 9.168938 10.147362 29 C 6.299609 8.776764 8.807119 8.416092 9.385036 30 C 4.983986 7.634950 7.596272 7.032566 8.000916 31 C 8.199134 10.749008 11.249620 10.595163 11.573497 32 H 7.348347 6.912676 5.481019 4.582483 3.630802 33 H 7.407265 7.256824 2.723228 4.920535 4.568790 34 H 3.019505 2.587684 4.475031 2.443370 2.842492 35 H 6.280403 2.671290 4.491490 6.024693 6.382699 36 H 3.735265 5.613925 3.060436 3.328347 4.062834 37 H 2.445430 6.676160 8.112244 5.281882 6.153042 38 H 4.433719 8.082244 9.398870 7.232661 8.164244 39 H 6.778343 9.925328 11.116799 9.496567 10.454435 40 H 7.123291 9.262901 8.947892 9.028475 9.979573 41 H 4.916651 7.229791 6.673088 6.577777 7.518768 42 H 5.273185 6.493429 2.225616 3.351787 3.511104 43 H 4.671331 6.974230 3.801066 2.603996 2.693079 6 7 8 9 10 6 N 0.000000 7 N 2.248009 0.000000 8 N 2.184710 1.355042 0.000000 9 N 8.203623 6.631829 6.149813 0.000000 10 N 15.706231 14.236703 13.662886 7.611617 0.000000 11 C 1.353406 1.319220 2.091330 7.835411 15.436880 12 C 1.320462 2.198058 1.340232 7.204998 14.606530 13 C 3.609095 2.432986 1.453458 4.887755 12.314937 14 C 4.484279 2.893252 2.443158 3.775415 11.368103 15 C 4.974308 3.807245 3.319208 3.610716 10.981772 16 C 5.599538 4.307918 4.239806 4.036344 11.146492 17 C 6.198397 5.268862 5.174148 4.840933 11.400541 18 C 6.475336 5.937949 5.544994 5.116235 11.268755 19 C 5.720150 5.423802 4.767461 5.065192 11.464706 20 C 4.817903 4.331951 3.560912 4.532183 11.477992 21 C 5.799939 4.359008 3.772865 2.408613 9.944121 22 C 7.094521 5.403725 5.045770 1.298881 8.870337 23 C 9.187283 7.245110 7.168302 2.302647 7.768002 24 C 9.313809 7.569799 7.251258 1.377502 6.861119 25 C 10.645892 8.982742 8.577869 2.458146 5.386686 26 C 11.821019 10.042670 9.748880 3.742722 4.826676 27 C 13.056620 11.342718 10.980369 4.877942 3.505915 28 C 13.239318 11.693869 11.181050 5.071995 2.591341 29 C 12.209591 10.806021 10.183935 4.218932 3.507058 30 C 10.881983 9.434351 8.845873 2.834762 4.828397 31 C 14.599058 13.098624 12.548920 6.472251 1.157368 32 H 2.149786 2.100054 3.132686 8.594863 16.203690 33 H 2.148137 3.227062 2.129460 7.349377 14.524416 34 H 5.899374 4.285375 4.496092 4.124440 11.233879 35 H 7.515265 7.020952 6.627019 5.552477 11.023149 36 H 6.057417 4.903524 4.051031 2.561568 9.696947 37 H 10.039374 8.014561 8.054889 3.345498 7.736106 38 H 11.859222 9.956944 9.805068 4.102518 5.627314 39 H 13.964281 12.179958 11.886596 5.843129 3.487173 40 H 12.530373 11.280550 10.553201 4.847736 3.489232 41 H 10.107468 8.807672 8.112414 2.455085 5.645738 42 H 3.933593 3.308619 2.067858 4.952655 12.117650 43 H 4.151025 2.776246 2.082884 5.065009 12.356794 11 12 13 14 15 11 C 0.000000 12 C 2.091759 0.000000 13 C 3.481557 2.539505 0.000000 14 C 4.073178 3.612316 1.516160 0.000000 15 C 4.733586 4.148683 2.692021 1.562711 0.000000 16 C 5.135139 5.063104 3.899687 2.590163 1.481162 17 C 5.872825 5.757213 4.988635 3.820868 2.452554 18 C 6.446354 5.898446 5.303539 4.366192 2.817709 19 C 5.907991 4.980177 4.497686 3.874279 2.430256 20 C 4.961591 3.929277 3.172489 2.669498 1.471233 21 C 5.507300 4.805809 2.594861 1.469403 1.578244 22 C 6.626125 6.180289 3.870144 2.618398 2.687924 23 C 8.501460 8.398693 6.064350 4.790682 4.901770 24 C 8.810892 8.385705 6.021296 4.834248 4.745532 25 C 10.214052 9.658269 7.295750 6.185394 5.979626 26 C 11.294187 10.883876 8.491281 7.339685 7.192452 27 C 12.587388 12.074335 9.688208 8.585143 8.366225 28 C 12.907235 12.179239 9.851649 8.844167 8.516565 29 C 11.982329 11.104930 8.849093 7.920032 7.527249 30 C 10.618061 9.801989 7.523868 6.552340 6.200641 31 C 14.304302 13.514854 11.207597 10.236644 9.872687 32 H 1.080539 3.135879 4.464232 4.895152 5.516349 33 H 3.149779 1.079871 2.881145 4.053199 4.429846 34 H 5.197713 5.478553 4.174079 2.767322 2.220254 35 H 7.509166 6.948331 6.340489 5.367224 3.807446 36 H 5.982642 4.912740 2.752970 2.177930 2.208628 37 H 9.265483 9.315877 7.003303 5.730395 5.880313 38 H 11.218006 11.003475 8.609315 7.404686 7.363304 39 H 13.434957 13.015023 10.611397 9.482673 9.300919 40 H 12.414048 11.379935 9.219047 8.392515 7.926835 41 H 9.946925 8.986986 6.794719 5.917511 5.499923 42 H 4.147627 2.668120 1.085383 2.173685 2.899358 43 H 3.891338 3.182002 1.092922 2.117927 3.552763 16 17 18 19 20 16 C 0.000000 17 C 1.343801 0.000000 18 C 2.412294 1.448762 0.000000 19 C 2.762751 2.371367 1.345950 0.000000 20 C 2.438100 2.726787 2.349252 1.330608 0.000000 21 C 2.640128 3.737854 4.070416 3.646795 2.648050 22 C 3.122146 4.173851 4.696333 4.619012 3.883270 23 C 4.786121 5.660543 6.399916 6.680011 6.159972 24 C 4.871460 5.629055 6.066915 6.226335 5.782533 25 C 6.120320 6.704698 6.955535 7.134913 6.839176 26 C 7.176263 7.736172 8.097190 8.397525 8.133908 27 C 8.381455 8.840120 9.068082 9.364284 9.190733 28 C 8.674327 9.045416 9.050623 9.243355 9.143942 29 C 7.830869 8.187608 8.050707 8.118297 8.019692 30 C 6.526904 6.983908 6.943838 6.987540 6.788920 31 C 10.034845 10.334604 10.256334 10.451424 10.420420 32 H 5.687172 6.359387 7.059387 6.669684 5.821399 33 H 5.511445 6.108773 5.999152 4.906965 3.912045 34 H 1.081352 2.107517 3.396037 3.843832 3.427136 35 H 3.305110 2.186215 1.088385 2.159191 3.324098 36 H 3.479281 4.391377 4.387957 3.711214 2.720509 37 H 5.619345 6.442919 7.269908 7.651789 7.171964 38 H 7.216335 7.839616 8.382870 8.760344 8.444420 39 H 9.233141 9.686063 9.984979 10.346252 10.180333 40 H 8.330789 8.607605 8.293164 8.268672 8.237656 41 H 5.991798 6.435406 6.251504 6.149073 5.937162 42 H 4.300151 5.231755 5.249859 4.237837 2.939468 43 H 4.683365 5.875005 6.284092 5.526846 4.200730 21 22 23 24 25 21 C 0.000000 22 C 1.477188 0.000000 23 C 3.889854 2.424513 0.000000 24 C 3.615113 2.219689 1.365114 0.000000 25 C 4.863253 3.588058 2.539503 1.474577 0.000000 26 C 6.102258 4.727503 3.025428 2.507889 1.399221 27 C 7.282101 5.975579 4.407783 3.777166 2.419883 28 C 7.446004 6.306974 5.212987 4.269795 2.795346 29 C 6.476091 5.511460 4.953663 3.761900 2.419801 30 C 5.117759 4.127354 3.772598 2.483997 1.398415 31 C 8.821702 7.723133 6.623399 5.703757 4.229319 32 H 6.339383 7.346210 9.049073 9.481659 10.915788 33 H 5.014627 6.461260 8.788679 8.612309 9.789128 34 H 2.959920 3.087392 4.335561 4.719196 6.057563 35 H 4.901943 5.340101 6.806474 6.388200 7.095782 36 H 1.084786 2.123933 4.473763 3.904012 4.933935 37 H 4.931796 3.482882 1.079505 2.208147 2.944421 38 H 6.306894 4.853229 2.726102 2.737174 2.160106 39 H 8.228170 6.870243 5.066962 4.650965 3.402263 40 H 6.929481 6.143028 5.894668 4.629047 3.402269 41 H 4.454038 3.723226 4.037201 2.672265 2.142754 42 H 2.761031 4.149953 6.478424 6.207118 7.349191 43 H 3.054285 4.067818 6.032461 6.076370 7.345327 26 27 28 29 30 26 C 0.000000 27 C 1.383363 0.000000 28 C 2.406465 1.398285 0.000000 29 C 2.782549 2.420031 1.397280 0.000000 30 C 2.408403 2.782863 2.406629 1.384338 0.000000 31 C 3.717396 2.452707 1.433973 2.453181 3.718565 32 H 11.929769 13.252162 13.649966 12.782642 11.407517 33 H 11.075444 12.195851 12.178433 11.027988 9.780436 34 H 6.971274 8.248427 8.711731 8.007814 6.685120 35 H 8.175608 9.032950 8.945366 7.974799 6.993970 36 H 6.263658 7.321872 7.297588 6.198865 4.910585 37 H 2.913321 4.249051 5.290534 5.314506 4.315333 38 H 1.083774 2.128904 3.382305 3.866247 3.396861 39 H 2.144897 1.083748 2.154365 3.401652 3.866605 40 H 3.866408 3.401763 2.153306 1.083866 2.145955 41 H 3.386108 3.865372 3.391140 2.144568 1.082564 42 H 8.627111 9.734363 9.743075 8.637920 7.373447 43 H 8.466827 9.670660 9.896576 8.963148 7.652113 31 32 33 34 35 31 C 0.000000 32 H 15.061502 0.000000 33 H 13.465457 4.164918 0.000000 34 H 10.103032 5.615211 6.075799 0.000000 35 H 10.065599 8.091754 6.993609 4.187228 0.000000 36 H 8.611534 6.910757 4.891701 3.968858 5.151312 37 H 6.630226 9.733371 9.761367 5.042725 7.621106 38 H 4.579735 11.774981 11.295408 6.851632 8.515107 39 H 2.672688 14.057116 13.177456 9.020480 9.926709 40 H 2.673509 13.262858 11.202622 8.626889 8.159922 41 H 4.595010 10.788180 8.891298 6.296564 6.349486 42 H 11.045016 5.197677 2.576498 4.785625 6.232137 43 H 11.250712 4.794813 3.549079 4.771875 7.303868 36 37 38 39 40 36 H 0.000000 37 H 5.544866 0.000000 38 H 6.626895 2.245363 0.000000 39 H 8.325325 4.696592 2.451942 0.000000 40 H 6.508261 6.336253 4.950086 4.296216 0.000000 41 H 4.092591 4.787771 4.288771 4.949120 2.476846 42 H 2.499620 7.481495 8.876339 10.710371 8.885612 43 H 3.188849 6.906333 8.528887 10.553335 9.379403 41 42 43 41 H 0.000000 42 H 6.536883 0.000000 43 H 6.999786 1.776009 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3194156 0.0637236 0.0615718 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8492266320 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.001392 -0.000788 0.000509 Rot= 1.000000 0.000015 -0.000001 -0.000045 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2788 150. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1871 7. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512362 A.U. after 7 cycles NFock= 7 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 -0.000000112 0.000020909 -0.000014000 2 9 -0.000009387 0.000004735 0.000000323 3 9 -0.000010187 0.000002652 -0.000001523 4 8 -0.000024551 0.000043868 0.000061082 5 1 0.000019703 -0.000017036 -0.000042933 6 7 -0.000017654 -0.000020271 0.000011399 7 7 -0.000004328 -0.000003511 0.000007017 8 7 0.000023631 -0.000020354 0.000009492 9 7 -0.000006621 -0.000002917 0.000000595 10 7 0.000025444 -0.000046707 -0.000099793 11 6 0.000025223 0.000038331 -0.000025812 12 6 -0.000009154 0.000001812 -0.000011201 13 6 -0.000012681 0.000006241 0.000009219 14 6 0.000009073 -0.000053540 -0.000011368 15 6 -0.000005148 0.000030336 0.000003032 16 6 -0.000003067 -0.000030829 -0.000004190 17 6 0.000022785 0.000031726 0.000010880 18 6 -0.000009766 -0.000026188 -0.000016815 19 6 -0.000011113 0.000018159 0.000022929 20 6 0.000024673 -0.000015923 -0.000006406 21 6 -0.000008186 0.000004496 0.000004474 22 6 0.000001626 -0.000015385 0.000004046 23 6 0.000000579 -0.000009768 0.000015741 24 6 0.000002357 0.000009406 -0.000012573 25 6 -0.000003445 -0.000004208 0.000001495 26 6 -0.000010305 0.000006148 0.000018230 27 6 0.000009977 -0.000009084 -0.000030198 28 6 -0.000000507 0.000004575 -0.000001465 29 6 -0.000002668 -0.000023427 -0.000011499 30 6 0.000007873 0.000018472 0.000009683 31 6 -0.000025715 0.000054616 0.000108559 32 1 0.000000933 0.000001493 -0.000000033 33 1 0.000006182 -0.000004467 -0.000010684 34 1 0.000000362 0.000004592 0.000001028 35 1 -0.000001525 0.000006517 -0.000005764 36 1 0.000000442 -0.000001247 0.000001446 37 1 0.000001053 -0.000002800 -0.000000082 38 1 -0.000004557 -0.000002285 -0.000003412 39 1 -0.000004537 -0.000001930 0.000004035 40 1 0.000001585 0.000006504 0.000002237 41 1 -0.000001267 -0.000000960 0.000001094 42 1 0.000003921 -0.000002594 -0.000003093 43 1 -0.000000939 -0.000000154 0.000004809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108559 RMS 0.000021024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112953 RMS 0.000010959 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= -1.69D-07 DEPred=-1.53D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.95D-03 DXMaxT set to 2.44D-01 ITU= 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00502 0.00984 0.01082 0.01176 Eigenvalues --- 0.01448 0.01552 0.01597 0.01724 0.01802 Eigenvalues --- 0.01806 0.01858 0.01985 0.02072 0.02113 Eigenvalues --- 0.02118 0.02164 0.02172 0.02178 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02239 0.02332 Eigenvalues --- 0.02394 0.02434 0.02512 0.02520 0.02557 Eigenvalues --- 0.02583 0.02637 0.02942 0.03474 0.03765 Eigenvalues --- 0.04659 0.05118 0.05455 0.05826 0.06593 Eigenvalues --- 0.08429 0.08993 0.09238 0.11110 0.12815 Eigenvalues --- 0.13193 0.15558 0.15835 0.15989 0.15998 Eigenvalues --- 0.16000 0.16001 0.16007 0.16022 0.16108 Eigenvalues --- 0.16637 0.17771 0.17922 0.20336 0.21030 Eigenvalues --- 0.22036 0.22754 0.23008 0.23051 0.23393 Eigenvalues --- 0.23952 0.24188 0.24209 0.24695 0.24804 Eigenvalues --- 0.24994 0.25010 0.25732 0.25897 0.27457 Eigenvalues --- 0.28993 0.30096 0.30873 0.31252 0.32706 Eigenvalues --- 0.33249 0.33438 0.34385 0.34859 0.35005 Eigenvalues --- 0.35222 0.35262 0.35344 0.35431 0.35446 Eigenvalues --- 0.35476 0.35508 0.35640 0.35807 0.35877 Eigenvalues --- 0.35958 0.36108 0.36334 0.40371 0.41115 Eigenvalues --- 0.42175 0.42756 0.44741 0.46020 0.46397 Eigenvalues --- 0.46851 0.47515 0.48119 0.49151 0.49655 Eigenvalues --- 0.50368 0.50760 0.51911 0.52441 0.54499 Eigenvalues --- 0.54995 0.56300 0.58020 0.59606 0.63525 Eigenvalues --- 0.65172 0.66180 1.36764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.10029417D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.56721 -0.27783 -0.38527 -0.03039 0.12628 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00079036 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29594 -0.00002 -0.00005 -0.00000 -0.00005 3.29589 R2 3.24162 0.00001 -0.00001 0.00003 0.00002 3.24164 R3 2.53923 0.00001 0.00016 -0.00008 0.00008 2.53931 R4 2.55893 -0.00001 -0.00012 0.00007 -0.00006 2.55887 R5 1.85451 0.00005 -0.00007 0.00011 0.00004 1.85455 R6 2.60759 -0.00003 -0.00003 -0.00003 -0.00006 2.60753 R7 2.55757 -0.00004 0.00003 -0.00008 -0.00004 2.55752 R8 2.49531 -0.00001 0.00010 -0.00006 0.00004 2.49535 R9 2.56066 0.00000 -0.00006 0.00005 -0.00001 2.56064 R10 2.49296 0.00002 0.00000 0.00003 0.00003 2.49300 R11 2.53267 0.00002 -0.00009 0.00008 -0.00002 2.53265 R12 2.74664 0.00002 -0.00001 0.00004 0.00003 2.74667 R13 2.45453 -0.00000 0.00002 -0.00001 0.00001 2.45453 R14 2.60310 -0.00001 -0.00002 -0.00001 -0.00003 2.60307 R15 2.18711 -0.00011 -0.00007 -0.00001 -0.00008 2.18703 R16 2.04192 -0.00000 0.00001 -0.00001 0.00000 2.04192 R17 2.04066 -0.00000 0.00001 -0.00001 -0.00001 2.04065 R18 2.86513 0.00001 -0.00012 0.00010 -0.00002 2.86510 R19 2.05108 -0.00000 -0.00001 0.00000 -0.00000 2.05107 R20 2.06532 0.00000 0.00004 -0.00002 0.00001 2.06534 R21 2.95310 0.00002 0.00026 -0.00002 0.00023 2.95333 R22 2.77677 0.00000 -0.00003 0.00004 0.00001 2.77678 R23 2.79899 0.00001 -0.00004 0.00000 -0.00003 2.79896 R24 2.78023 0.00000 0.00003 -0.00005 -0.00001 2.78021 R25 2.98245 0.00000 -0.00013 0.00005 -0.00008 2.98237 R26 2.53942 0.00001 -0.00003 0.00003 0.00001 2.53942 R27 2.04346 -0.00000 0.00001 -0.00002 -0.00000 2.04345 R28 2.73776 -0.00002 -0.00008 -0.00002 -0.00010 2.73766 R29 2.54348 0.00000 0.00005 0.00000 0.00005 2.54352 R30 2.05675 0.00000 -0.00001 0.00002 0.00001 2.05676 R31 2.51449 0.00002 0.00007 -0.00001 0.00006 2.51455 R32 2.79148 -0.00000 -0.00000 0.00001 0.00001 2.79149 R33 2.04995 -0.00000 0.00002 -0.00001 0.00001 2.04996 R34 2.57969 0.00001 -0.00001 0.00002 0.00001 2.57970 R35 2.03997 0.00000 0.00002 -0.00001 0.00000 2.03997 R36 2.78655 0.00000 -0.00000 0.00001 0.00001 2.78656 R37 2.64414 0.00000 -0.00002 0.00002 0.00000 2.64415 R38 2.64262 0.00001 -0.00007 0.00006 -0.00001 2.64261 R39 2.61418 -0.00002 0.00004 -0.00005 -0.00001 2.61417 R40 2.04804 0.00000 0.00002 -0.00001 0.00001 2.04804 R41 2.64238 0.00001 -0.00003 0.00002 -0.00000 2.64237 R42 2.04799 0.00001 -0.00000 0.00001 0.00001 2.04800 R43 2.64048 -0.00000 -0.00001 -0.00000 -0.00001 2.64047 R44 2.70982 0.00001 0.00001 0.00002 0.00002 2.70984 R45 2.61602 -0.00001 0.00006 -0.00005 0.00001 2.61603 R46 2.04821 0.00001 -0.00002 0.00002 0.00001 2.04822 R47 2.04575 -0.00000 0.00002 -0.00002 0.00000 2.04575 A1 1.55303 0.00000 -0.00000 -0.00001 -0.00001 1.55301 A2 1.87011 0.00000 0.00011 -0.00003 0.00008 1.87020 A3 1.79657 0.00000 -0.00009 0.00007 -0.00002 1.79654 A4 1.79566 -0.00000 -0.00008 0.00008 0.00000 1.79566 A5 1.90724 -0.00002 0.00010 -0.00011 -0.00001 1.90723 A6 2.09476 0.00002 -0.00002 0.00005 0.00003 2.09479 A7 2.28107 -0.00001 -0.00009 0.00006 -0.00003 2.28105 A8 1.95535 -0.00000 0.00001 -0.00001 -0.00000 1.95534 A9 1.99861 0.00001 0.00008 -0.00006 0.00002 1.99863 A10 2.15876 -0.00000 -0.00008 0.00005 -0.00003 2.15873 A11 2.12581 -0.00000 0.00001 0.00001 0.00002 2.12583 A12 1.92665 0.00001 -0.00001 0.00003 0.00002 1.92667 A13 2.21151 -0.00002 -0.00006 -0.00003 -0.00009 2.21142 A14 2.14501 0.00001 0.00007 0.00000 0.00007 2.14508 A15 1.93204 0.00003 -0.00001 0.00010 0.00009 1.93214 A16 1.88844 -0.00002 -0.00000 -0.00003 -0.00003 1.88841 A17 1.90143 -0.00000 -0.00006 0.00004 -0.00002 1.90140 A18 1.95975 -0.00001 0.00001 -0.00001 -0.00001 1.95975 A19 1.87491 -0.00001 0.00008 -0.00008 -0.00000 1.87491 A20 1.90654 0.00000 -0.00002 -0.00001 -0.00004 1.90651 A21 1.97032 0.00001 0.00005 0.00001 0.00006 1.97038 A22 2.00853 -0.00001 -0.00007 -0.00001 -0.00008 2.00845 A23 2.00476 -0.00001 -0.00003 0.00002 -0.00000 2.00475 A24 2.12808 0.00000 0.00008 -0.00003 0.00005 2.12812 A25 2.10677 -0.00000 0.00001 -0.00001 -0.00000 2.10677 A26 2.03511 -0.00001 -0.00011 -0.00001 -0.00013 2.03499 A27 2.15072 0.00001 -0.00009 0.00005 -0.00005 2.15067 A28 1.94325 0.00000 0.00003 0.00002 0.00004 1.94329 A29 2.08159 -0.00001 0.00014 -0.00006 0.00008 2.08167 A30 2.10308 0.00000 0.00004 -0.00001 0.00003 2.10311 A31 2.10166 -0.00001 -0.00000 -0.00004 -0.00004 2.10162 A32 2.08172 0.00000 0.00003 0.00001 0.00004 2.08176 A33 2.09972 0.00000 -0.00002 0.00003 0.00000 2.09972 A34 2.10898 0.00000 -0.00012 0.00005 -0.00007 2.10891 A35 2.07305 -0.00001 0.00005 -0.00008 -0.00003 2.07302 A36 2.08481 0.00001 0.00007 0.00001 0.00008 2.08490 A37 2.02552 -0.00000 0.00002 0.00003 0.00006 2.02557 A38 2.06507 0.00000 0.00008 -0.00006 0.00003 2.06509 A39 2.17562 -0.00000 -0.00011 0.00003 -0.00008 2.17553 A40 2.14212 -0.00000 -0.00005 -0.00003 -0.00008 2.14204 A41 2.05645 0.00001 -0.00000 -0.00000 -0.00000 2.05645 A42 2.11911 -0.00001 -0.00003 0.00000 -0.00003 2.11907 A43 2.09837 -0.00000 0.00005 0.00001 0.00006 2.09843 A44 2.18865 -0.00001 0.00001 0.00001 0.00003 2.18868 A45 2.02806 0.00001 -0.00008 0.00003 -0.00006 2.02800 A46 2.14995 -0.00001 0.00004 -0.00002 0.00002 2.14997 A47 1.93211 0.00000 -0.00010 0.00005 -0.00006 1.93205 A48 1.93856 0.00000 0.00002 -0.00003 -0.00001 1.93856 A49 1.98904 0.00000 0.00000 0.00002 0.00002 1.98906 A50 2.19541 -0.00001 0.00001 -0.00001 0.00001 2.19542 A51 2.09848 0.00000 -0.00001 -0.00001 -0.00003 2.09845 A52 1.93429 -0.00001 0.00001 -0.00001 0.00000 1.93430 A53 2.10078 0.00000 -0.00012 0.00005 -0.00006 2.10072 A54 2.24810 0.00001 0.00010 -0.00004 0.00006 2.24816 A55 1.99301 0.00000 -0.00002 0.00001 -0.00001 1.99300 A56 2.07724 0.00000 -0.00000 -0.00001 -0.00001 2.07724 A57 2.21293 -0.00000 0.00002 -0.00000 0.00001 2.21295 A58 2.12092 -0.00000 0.00001 -0.00001 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3.14198 -0.00000 0.00002 -0.00008 -0.00006 3.14192 D1 0.01028 -0.00000 0.00005 -0.00016 -0.00011 0.01017 D2 3.12734 -0.00000 0.00007 -0.00010 -0.00003 3.12731 D3 -0.00913 0.00000 -0.00004 0.00017 0.00013 -0.00900 D4 3.13732 0.00000 0.00010 0.00007 0.00018 3.13749 D5 -0.81108 0.00000 0.00053 -0.00007 0.00046 -0.81063 D6 1.74145 0.00001 0.00064 -0.00013 0.00051 1.74196 D7 2.96288 0.00000 0.00049 -0.00011 0.00038 2.96326 D8 -0.00844 0.00000 0.00005 0.00008 0.00013 -0.00832 D9 3.13373 0.00000 -0.00002 0.00004 0.00002 3.13374 D10 0.00817 -0.00000 0.00005 -0.00011 -0.00007 0.00810 D11 -3.12894 -0.00000 -0.00005 -0.00004 -0.00008 -3.12903 D12 0.00028 0.00000 0.00014 -0.00007 0.00008 0.00036 D13 3.12766 -0.00000 -0.00042 0.00003 -0.00038 3.12727 D14 0.00517 -0.00000 -0.00012 -0.00001 -0.00013 0.00504 D15 -3.13699 0.00000 -0.00005 0.00003 -0.00002 -3.13701 D16 -0.00562 0.00000 -0.00013 0.00012 -0.00001 -0.00562 D17 3.13169 0.00000 -0.00004 0.00005 0.00001 3.13170 D18 -3.13098 0.00001 0.00052 0.00001 0.00052 -3.13045 D19 0.00634 0.00001 0.00061 -0.00007 0.00054 0.00687 D20 -0.87566 -0.00000 -0.00019 -0.00009 -0.00028 -0.87593 D21 -3.02997 -0.00000 -0.00019 -0.00012 -0.00031 -3.03027 D22 1.18230 0.00001 -0.00013 -0.00010 -0.00023 1.18207 D23 2.24824 -0.00001 -0.00089 0.00004 -0.00085 2.24738 D24 0.09393 -0.00001 -0.00089 0.00001 -0.00088 0.09304 D25 -1.97699 0.00000 -0.00083 0.00002 -0.00081 -1.97780 D26 -0.00842 0.00000 -0.00005 0.00011 0.00006 -0.00836 D27 -3.12698 0.00000 -0.00006 0.00005 -0.00001 -3.12699 D28 0.00113 0.00000 0.00002 0.00002 0.00004 0.00117 D29 -3.13968 -0.00000 -0.00002 -0.00004 -0.00005 -3.13974 D30 1.14541 0.00001 -0.00009 -0.00005 -0.00014 1.14527 D31 -1.36152 0.00000 -0.00015 0.00001 -0.00015 -1.36167 D32 -2.66969 0.00001 -0.00006 0.00000 -0.00006 -2.66975 D33 -3.02518 0.00001 -0.00009 -0.00002 -0.00011 -3.02529 D34 0.75108 -0.00000 -0.00016 0.00003 -0.00012 0.75096 D35 -0.55709 0.00000 -0.00006 0.00003 -0.00003 -0.55713 D36 -0.92868 -0.00000 -0.00006 -0.00010 -0.00016 -0.92884 D37 2.84758 -0.00001 -0.00013 -0.00005 -0.00018 2.84741 D38 1.53941 -0.00000 -0.00003 -0.00005 -0.00008 1.53932 D39 -0.04201 -0.00001 -0.00027 0.00010 -0.00016 -0.04217 D40 -2.56486 -0.00001 0.00005 0.00000 0.00005 -2.56480 D41 2.45223 0.00001 -0.00016 0.00006 -0.00011 2.45213 D42 -0.07062 0.00000 0.00016 -0.00005 0.00011 -0.07050 D43 0.09821 0.00001 0.00022 -0.00003 0.00020 0.09841 D44 2.66862 0.00000 0.00013 -0.00002 0.00012 2.66874 D45 -2.35755 0.00000 0.00016 -0.00007 0.00009 -2.35746 D46 0.21286 -0.00000 0.00008 -0.00006 0.00001 0.21287 D47 -2.86652 -0.00001 0.00050 -0.00009 0.00041 -2.86611 D48 0.28903 -0.00000 0.00032 0.00006 0.00039 0.28941 D49 -0.27283 0.00000 0.00018 0.00001 0.00020 -0.27264 D50 2.88272 0.00000 0.00001 0.00017 0.00017 2.88289 D51 2.30176 0.00000 0.00054 -0.00008 0.00046 2.30222 D52 -0.82588 0.00000 0.00036 0.00007 0.00044 -0.82544 D53 0.05881 -0.00000 -0.00067 0.00010 -0.00057 0.05824 D54 3.05673 -0.00000 -0.00056 0.00016 -0.00040 3.05633 D55 -2.49228 0.00000 -0.00033 0.00002 -0.00031 -2.49259 D56 0.50564 -0.00000 -0.00022 0.00007 -0.00014 0.50549 D57 1.22424 0.00000 -0.00073 0.00013 -0.00060 1.22365 D58 -2.06102 0.00000 -0.00061 0.00018 -0.00043 -2.06145 D59 -0.20584 -0.00000 -0.00031 0.00001 -0.00029 -0.20613 D60 -2.56099 -0.00000 -0.00026 0.00002 -0.00023 -2.56122 D61 2.31628 -0.00000 0.00008 -0.00008 0.00000 2.31628 D62 -0.03887 -0.00000 0.00013 -0.00007 0.00006 -0.03881 D63 3.13514 0.00000 -0.00006 0.00010 0.00004 3.13518 D64 -0.20205 -0.00000 -0.00005 -0.00000 -0.00005 -0.20210 D65 -0.02056 -0.00000 0.00012 -0.00006 0.00006 -0.02050 D66 2.92544 -0.00000 0.00013 -0.00016 -0.00003 2.92541 D67 -2.83953 -0.00000 -0.00009 -0.00016 -0.00025 -2.83978 D68 0.48976 -0.00000 -0.00004 -0.00022 -0.00025 0.48951 D69 0.49363 -0.00000 -0.00008 -0.00008 -0.00016 0.49347 D70 -2.46027 -0.00000 -0.00003 -0.00013 -0.00016 -2.46043 D71 -0.26605 0.00001 0.00007 0.00016 0.00023 -0.26582 D72 2.67451 0.00001 0.00004 0.00021 0.00025 2.67475 D73 2.74879 -0.00001 0.00022 -0.00010 0.00012 2.74890 D74 -0.24388 -0.00001 0.00010 -0.00016 -0.00006 -0.24394 D75 -0.10562 -0.00000 0.00004 -0.00015 -0.00011 -0.10573 D76 3.01003 -0.00000 0.00006 -0.00009 -0.00003 3.01000 D77 1.22997 -0.00000 0.00025 -0.00019 0.00006 1.23003 D78 -1.93757 -0.00000 0.00027 -0.00013 0.00014 -1.93743 D79 -2.70053 -0.00000 0.00016 -0.00018 -0.00002 -2.70055 D80 0.41511 -0.00000 0.00017 -0.00011 0.00006 0.41517 D81 0.00663 -0.00000 0.00002 -0.00014 -0.00012 0.00651 D82 -3.13581 -0.00000 0.00006 -0.00008 -0.00002 -3.13583 D83 -3.14033 -0.00000 -0.00014 -0.00004 -0.00018 -3.14051 D84 0.00041 -0.00000 -0.00010 0.00002 -0.00008 0.00033 D85 -3.11759 -0.00001 -0.00096 -0.00023 -0.00120 -3.11879 D86 0.02409 -0.00001 -0.00095 -0.00026 -0.00121 0.02288 D87 0.02489 -0.00001 -0.00100 -0.00030 -0.00130 0.02358 D88 -3.11661 -0.00001 -0.00099 -0.00033 -0.00132 -3.11793 D89 -3.14035 -0.00000 -0.00004 -0.00004 -0.00008 -3.14043 D90 0.00287 -0.00000 -0.00010 -0.00006 -0.00016 0.00271 D91 0.00115 -0.00000 -0.00005 -0.00001 -0.00007 0.00108 D92 -3.13882 -0.00000 -0.00011 -0.00004 -0.00015 -3.13896 D93 3.14083 0.00000 0.00003 0.00004 0.00007 3.14090 D94 -0.00050 0.00000 0.00004 0.00003 0.00007 -0.00043 D95 -0.00067 0.00000 0.00004 0.00002 0.00005 -0.00062 D96 3.14118 0.00000 0.00005 0.00001 0.00005 3.14124 D97 -0.00083 0.00000 0.00003 0.00000 0.00003 -0.00079 D98 -3.14153 -0.00000 0.00000 -0.00001 -0.00001 -3.14153 D99 3.13917 0.00000 0.00009 0.00002 0.00011 3.13928 D100 -0.00154 0.00000 0.00006 0.00001 0.00007 -0.00146 D101 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 D102 -3.14099 0.00000 -0.00002 0.00001 -0.00000 -3.14099 D103 3.14072 0.00000 0.00003 0.00002 0.00005 3.14077 D104 -0.00029 0.00000 0.00001 0.00002 0.00004 -0.00025 D105 0.00046 -0.00000 -0.00002 -0.00001 -0.00003 0.00043 D106 -3.14156 -0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D107 3.14146 -0.00000 0.00000 -0.00001 -0.00001 3.14145 D108 -0.00055 -0.00000 0.00001 -0.00001 -0.00000 -0.00056 D109 -0.00012 -0.00000 -0.00000 -0.00000 -0.00001 -0.00012 D110 3.14120 0.00000 -0.00001 0.00001 -0.00001 3.14120 D111 -3.14129 -0.00000 -0.00001 -0.00000 -0.00002 -3.14131 D112 0.00003 -0.00000 -0.00003 0.00001 -0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000113 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.004341 0.000006 NO RMS Displacement 0.000790 0.000004 NO Predicted change in Energy=-5.422078D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704327 5.287215 7.303493 2 9 0 -1.132385 7.895112 3.767062 3 9 0 3.825416 9.715062 3.921460 4 8 0 3.135349 5.682366 4.876320 5 1 0 3.381656 5.429939 3.960495 6 7 0 5.343527 7.383448 0.975600 7 7 0 4.517361 5.986971 2.531516 8 7 0 5.005306 7.107703 3.116312 9 7 0 2.010686 7.548956 8.469674 10 7 0 -0.425345 9.363361 15.448941 11 6 0 4.740483 6.203184 1.249386 12 6 0 5.487911 7.925863 2.170846 13 6 0 4.929054 7.267400 4.558974 14 6 0 3.522477 6.994708 5.054835 15 6 0 2.377050 8.048372 4.912573 16 6 0 1.038088 7.527692 4.552211 17 6 0 0.082897 8.359513 4.103329 18 6 0 0.277577 9.791162 4.209341 19 6 0 1.554104 10.217412 4.188367 20 6 0 2.588355 9.400992 4.373803 21 6 0 3.026117 7.623156 6.286843 22 6 0 2.275710 6.934220 7.356587 23 6 0 1.066455 5.489890 8.882938 24 6 0 1.322406 6.745983 9.352267 25 6 0 0.939850 7.292369 10.667374 26 6 0 0.263865 6.514730 11.614024 27 6 0 -0.089473 7.042207 12.843087 28 6 0 0.231644 8.368478 13.148190 29 6 0 0.907342 9.155048 12.211647 30 6 0 1.255667 8.617214 10.984534 31 6 0 -0.131968 8.919295 14.421257 32 1 0 4.458263 5.484757 0.493224 33 1 0 5.922784 8.888673 2.394442 34 1 0 0.832837 6.472171 4.666509 35 1 0 -0.577229 10.410216 4.475178 36 1 0 3.630546 8.428297 6.690807 37 1 0 0.548892 4.677793 9.370750 38 1 0 0.008840 5.484298 11.395513 39 1 0 -0.612885 6.431909 13.569791 40 1 0 1.156072 10.183046 12.448564 41 1 0 1.778949 9.220018 10.253268 42 1 0 5.266185 8.268723 4.807460 43 1 0 5.590239 6.537072 5.032208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.230143 0.000000 3 F 5.961795 5.283545 0.000000 4 O 2.845195 4.933583 4.201260 0.000000 5 H 3.742918 5.146947 4.308216 0.981388 0.000000 6 N 7.594747 7.070466 4.052057 4.794303 4.071208 7 N 5.583420 6.089926 4.038490 2.738768 1.908426 8 N 5.634104 6.222117 2.972999 2.936998 2.482695 9 N 2.563065 5.666857 5.354579 4.202524 5.167444 10 N 9.354079 11.794997 12.291277 11.747705 12.725936 11 C 6.834431 6.609984 4.506729 4.000294 3.129605 12 C 6.900872 6.810078 3.004958 4.229352 3.724082 13 C 4.674653 6.145095 2.759618 2.414626 2.475657 14 C 3.358223 4.912924 2.962539 1.379847 1.914658 15 C 3.713898 3.694836 2.420315 2.484817 2.961735 16 C 3.610147 2.337179 3.598838 2.812255 3.200470 17 C 4.723250 1.343746 3.984601 4.133049 4.414138 18 C 5.647559 2.403874 3.560313 5.049151 5.358871 19 C 5.833816 3.576003 2.341464 4.851830 5.129500 20 C 5.127158 4.059521 1.354096 3.792084 4.070554 21 C 2.870074 4.869948 3.257298 2.401702 3.216909 22 C 1.744111 5.042134 4.683457 2.908237 3.875489 23 C 1.715403 6.065656 7.076738 4.513353 5.440055 24 C 2.543884 6.208140 6.676389 4.944911 5.919771 25 C 3.990083 7.229921 7.726792 6.399112 7.376537 26 C 4.707696 8.088867 9.061033 7.371221 8.335100 27 C 6.081515 9.175475 10.102770 8.701610 9.672052 28 C 6.769303 9.491586 9.993050 9.168998 10.147479 29 C 6.299627 8.778322 8.806587 8.416089 9.385104 30 C 4.983999 7.636499 7.595782 7.032553 8.000979 31 C 8.199180 10.749960 11.248995 10.595229 11.573621 32 H 7.348670 6.912537 5.481676 4.582650 3.630986 33 H 7.407068 7.255802 2.722802 4.920358 4.568665 34 H 3.019486 2.587636 4.475151 2.443230 2.842742 35 H 6.280923 2.671212 4.491450 6.024675 6.382854 36 H 3.735250 5.614096 3.059906 3.328320 4.062843 37 H 2.445400 6.676762 8.111995 5.281934 6.153140 38 H 4.433751 8.081316 9.398250 7.232853 8.164455 39 H 6.778369 9.924935 11.116110 9.496710 10.454610 40 H 7.123307 9.264996 8.947398 9.028429 9.979607 41 H 4.916674 7.232020 6.672698 6.577717 7.518800 42 H 5.273177 6.493358 2.225468 3.351782 3.511052 43 H 4.671315 6.974133 3.801050 2.604094 2.692981 6 7 8 9 10 6 N 0.000000 7 N 2.248015 0.000000 8 N 2.184736 1.355035 0.000000 9 N 8.203435 6.632114 6.149873 0.000000 10 N 15.705971 14.236932 13.662859 7.611602 0.000000 11 C 1.353382 1.319237 2.091338 7.835524 15.436964 12 C 1.320482 2.198034 1.340223 7.204747 14.606191 13 C 3.609130 2.433018 1.453475 4.887711 12.314789 14 C 4.484139 2.893522 2.443241 3.775423 11.368080 15 C 4.974119 3.807852 3.319509 3.610624 10.981697 16 C 5.599085 4.308407 4.239931 4.036448 11.146750 17 C 6.197549 5.269157 5.174103 4.841316 11.401269 18 C 6.474412 5.938244 5.545005 5.116795 11.269681 19 C 5.719523 5.424268 4.767639 5.065443 11.465084 20 C 4.817596 4.332508 3.561195 4.532097 11.477913 21 C 5.799754 4.359289 3.772950 2.408600 9.944091 22 C 7.094385 5.404035 5.045862 1.298884 8.870322 23 C 9.187214 7.245441 7.168392 2.302631 7.767988 24 C 9.313663 7.570105 7.251327 1.377486 6.861103 25 C 10.645711 8.983031 8.577913 2.458133 5.386664 26 C 11.820901 10.043043 9.749051 3.742719 4.826624 27 C 13.056461 11.343057 10.980493 4.877931 3.505858 28 C 13.239092 11.694132 11.181055 5.071994 2.591309 29 C 12.209301 10.806197 10.183813 4.218918 3.507068 30 C 10.881706 9.434529 8.845753 2.834740 4.828402 31 C 14.598820 13.098883 12.548914 6.472259 1.157324 32 H 2.149745 2.100081 3.132698 8.595074 16.203909 33 H 2.148105 3.227055 2.129487 7.348999 14.523912 34 H 5.899114 4.285945 4.496277 4.124422 11.234004 35 H 7.514234 7.021236 6.627050 5.553388 11.024630 36 H 6.057194 4.903694 4.051043 2.561553 9.696882 37 H 10.039304 8.014850 8.054942 3.345498 7.736155 38 H 11.859184 9.957404 9.805371 4.102528 5.627249 39 H 13.964165 12.180350 11.886799 5.843126 3.487089 40 H 12.530021 11.280654 10.552975 4.847718 3.489273 41 H 10.107142 8.807778 8.112176 2.455069 5.645749 42 H 3.933553 3.308633 2.067850 4.952590 12.117462 43 H 4.151300 2.776174 2.082889 5.064906 12.356516 11 12 13 14 15 11 C 0.000000 12 C 2.091736 0.000000 13 C 3.481592 2.539498 0.000000 14 C 4.073265 3.612115 1.516146 0.000000 15 C 4.733864 4.148437 2.692151 1.562833 0.000000 16 C 5.135241 5.062644 3.899669 2.590153 1.481144 17 C 5.872635 5.756450 4.988543 3.820833 2.452514 18 C 6.446119 5.897659 5.303571 4.366278 2.817736 19 C 5.908015 4.979601 4.497801 3.874413 2.430318 20 C 4.961815 3.928925 3.172598 2.669567 1.471225 21 C 5.507390 4.805570 2.594854 1.469409 1.578200 22 C 6.626267 6.180089 3.870127 2.618424 2.687901 23 C 8.501669 8.398537 6.064312 4.790709 4.901764 24 C 8.811048 8.385485 6.021250 4.834263 4.745459 25 C 10.214188 9.658011 7.295679 6.185399 5.979534 26 C 11.294374 10.883729 8.491421 7.339747 7.192153 27 C 12.587547 12.074138 9.688285 8.585179 8.365953 28 C 12.907349 12.178930 9.851532 8.844163 8.516492 29 C 11.982388 11.104512 8.848773 7.919971 7.527367 30 C 10.618125 9.801579 7.523536 6.552273 6.200790 31 C 14.304412 13.514530 11.207468 10.236643 9.872626 32 H 1.080540 3.135855 4.464278 4.895298 5.516721 33 H 3.149737 1.079867 2.881185 4.052934 4.429370 34 H 5.197959 5.478254 4.174080 2.767310 2.220259 35 H 7.508855 6.947508 6.340621 5.367428 3.807543 36 H 5.982653 4.912463 2.752911 2.177902 2.208554 37 H 9.265679 9.315712 7.003219 5.730395 5.880333 38 H 11.218250 11.003451 8.609659 7.404808 7.362840 39 H 13.435149 13.014898 10.611596 9.482744 9.300543 40 H 12.414060 11.379420 9.218570 8.392413 7.927092 41 H 9.946952 8.986478 6.794179 5.917397 5.500319 42 H 4.147613 2.668042 1.085380 2.173666 2.899431 43 H 3.891440 3.182233 1.092929 2.117919 3.552875 16 17 18 19 20 16 C 0.000000 17 C 1.343805 0.000000 18 C 2.412309 1.448709 0.000000 19 C 2.762833 2.371385 1.345975 0.000000 20 C 2.438116 2.726748 2.349250 1.330640 0.000000 21 C 2.640137 3.737981 4.070717 3.646997 2.648030 22 C 3.122249 4.174156 4.696787 4.619272 3.883260 23 C 4.786297 5.660989 6.400452 6.680289 6.159968 24 C 4.871596 5.629495 6.067493 6.226585 5.782457 25 C 6.120478 6.705212 6.956203 7.135175 6.839072 26 C 7.175982 7.736053 8.097192 8.397318 8.133546 27 C 8.381272 8.840158 9.068244 9.364158 9.190398 28 C 8.674568 9.046089 9.051473 9.243694 9.143853 29 C 7.831497 8.188859 8.052213 8.119109 8.019856 30 C 6.527571 6.985183 6.945362 6.988389 6.789119 31 C 10.035121 10.335336 10.257246 10.451793 10.420342 32 H 5.687403 6.359316 7.059234 6.669801 5.821713 33 H 5.510762 6.107748 5.998059 4.906025 3.911363 34 H 1.081349 2.107520 3.396030 3.843914 3.427173 35 H 3.305167 2.186189 1.088388 2.159169 3.324113 36 H 3.479299 4.391536 4.388334 3.711435 2.720443 37 H 5.619569 6.443442 7.270509 7.652119 7.171994 38 H 7.215649 7.838896 8.382265 8.759746 8.443862 39 H 9.232724 9.685746 9.984765 10.345868 10.179862 40 H 8.331700 8.609294 8.295187 8.269853 8.238011 41 H 5.992904 6.437299 6.253749 6.150477 5.937677 42 H 4.300126 5.231684 5.249931 4.237949 2.939535 43 H 4.683354 5.874940 6.284153 5.526966 4.200814 21 22 23 24 25 21 C 0.000000 22 C 1.477191 0.000000 23 C 3.889834 2.424487 0.000000 24 C 3.615092 2.219676 1.365119 0.000000 25 C 4.863228 3.588051 2.539522 1.474582 0.000000 26 C 6.102253 4.727501 3.025438 2.507893 1.399222 27 C 7.282083 5.975570 4.407793 3.777165 2.419879 28 C 7.445983 6.306978 5.213017 4.269810 2.795356 29 C 6.476048 5.511453 4.953686 3.761904 2.419795 30 C 5.117709 4.127342 3.772619 2.483999 1.398408 31 C 8.821687 7.723147 6.623444 5.703783 4.229340 32 H 6.339544 7.346443 9.049403 9.481927 10.916044 33 H 5.014280 6.460953 8.788415 8.611965 9.788730 34 H 2.959852 3.087377 4.335635 4.719214 6.057604 35 H 4.902442 5.340817 6.807324 6.389148 7.096887 36 H 1.084792 2.123937 4.473727 3.903980 4.933890 37 H 4.931763 3.482846 1.079506 2.208184 2.944501 38 H 6.306915 4.853236 2.726098 2.737180 2.160112 39 H 8.228167 6.870240 5.066969 4.650967 3.402263 40 H 6.929423 6.143020 5.894695 4.629052 3.402265 41 H 4.453978 3.723225 4.037240 2.672281 2.142757 42 H 2.761021 4.149926 6.478361 6.207045 7.349085 43 H 3.054244 4.067746 6.032357 6.076261 7.345181 26 27 28 29 30 26 C 0.000000 27 C 1.383357 0.000000 28 C 2.406467 1.398284 0.000000 29 C 2.782534 2.420012 1.397274 0.000000 30 C 2.408395 2.782852 2.406637 1.384342 0.000000 31 C 3.717415 2.452730 1.433985 2.453186 3.718581 32 H 11.930046 13.252421 13.650213 12.782860 11.407738 33 H 11.075182 12.195526 12.177963 11.027381 9.779844 34 H 6.970905 8.248153 8.711850 8.008277 6.685614 35 H 8.175902 9.033455 8.946738 7.976989 6.996148 36 H 6.263733 7.321908 7.297528 6.198684 4.910380 37 H 2.913393 4.249128 5.290638 5.314602 4.315422 38 H 1.083778 2.128900 3.382309 3.866237 3.396858 39 H 2.144895 1.083753 2.154362 3.401637 3.866600 40 H 3.866398 3.401750 2.153300 1.083871 2.145958 41 H 3.386107 3.865363 3.391143 2.144567 1.082566 42 H 8.627225 9.734409 9.742912 8.637538 7.373056 43 H 8.467057 9.670787 9.896350 8.962569 7.651515 31 32 33 34 35 31 C 0.000000 32 H 15.061752 0.000000 33 H 13.464963 4.164864 0.000000 34 H 10.103186 5.615603 6.075305 0.000000 35 H 10.067055 8.091494 6.992476 4.187253 0.000000 36 H 8.611472 6.910830 4.891324 3.968801 5.151930 37 H 6.630349 9.733696 9.761102 5.042847 7.622038 38 H 4.579755 11.775282 11.295299 6.850866 8.514645 39 H 2.672707 14.057391 13.177218 9.019987 9.926741 40 H 2.673505 13.263052 11.201889 8.627599 8.162771 41 H 4.595016 10.788390 8.890574 6.297434 6.352517 42 H 11.044836 5.197675 2.576454 4.785607 6.232326 43 H 11.250461 4.794905 3.549426 4.771878 7.304052 36 37 38 39 40 36 H 0.000000 37 H 5.544814 0.000000 38 H 6.627077 2.245389 0.000000 39 H 8.325424 4.696658 2.451937 0.000000 40 H 6.507990 6.336357 4.950080 4.296206 0.000000 41 H 4.092232 4.787869 4.288778 4.949116 2.476838 42 H 2.499555 7.481393 8.876663 10.710546 8.885052 43 H 3.188742 6.906159 8.529478 10.553678 9.378555 41 42 43 41 H 0.000000 42 H 6.536253 0.000000 43 H 6.998828 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193960 0.0637220 0.0615723 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8299169298 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000655 -0.000457 0.000301 Rot= 1.000000 0.000008 -0.000005 -0.000027 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36143523. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2176. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1683 176. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2176. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2345 1823. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512369 A.U. after 7 cycles NFock= 7 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 0.000005902 0.000015425 -0.000003729 2 9 0.000012365 0.000014352 0.000001678 3 9 0.000009616 0.000003831 -0.000008895 4 8 -0.000008961 0.000019439 0.000035570 5 1 0.000011621 -0.000006133 -0.000023105 6 7 0.000007502 -0.000014887 0.000037906 7 7 -0.000004937 -0.000020492 0.000004780 8 7 0.000007020 -0.000008238 0.000016407 9 7 0.000002319 -0.000001117 -0.000005144 10 7 0.000002520 -0.000002846 -0.000005982 11 6 -0.000001446 0.000028656 -0.000017191 12 6 -0.000005906 0.000018555 -0.000039752 13 6 0.000010254 0.000001988 0.000002083 14 6 -0.000015844 -0.000028204 -0.000006831 15 6 0.000012347 0.000016948 -0.000015875 16 6 0.000001982 -0.000016958 -0.000000513 17 6 -0.000015151 0.000001283 0.000005264 18 6 0.000003656 -0.000002965 -0.000007750 19 6 -0.000001552 0.000006427 0.000014367 20 6 -0.000010379 -0.000012403 0.000006970 21 6 -0.000000334 0.000004059 0.000001366 22 6 -0.000000062 -0.000000582 -0.000001957 23 6 -0.000008549 -0.000012716 0.000009067 24 6 0.000000000 -0.000000377 -0.000004477 25 6 -0.000002815 -0.000010922 -0.000000642 26 6 -0.000009668 0.000001713 0.000013497 27 6 0.000004163 -0.000011562 -0.000018376 28 6 0.000003079 0.000009597 0.000000011 29 6 0.000000230 -0.000016463 -0.000012846 30 6 0.000007628 0.000024017 0.000011308 31 6 -0.000005448 0.000003061 0.000008799 32 1 -0.000000155 -0.000001637 0.000003894 33 1 0.000002960 -0.000002596 -0.000002592 34 1 0.000000695 0.000004648 0.000000618 35 1 -0.000003439 0.000000535 -0.000005115 36 1 -0.000001357 -0.000004144 0.000002814 37 1 -0.000000363 0.000001680 0.000002818 38 1 -0.000003545 0.000000881 -0.000002651 39 1 -0.000002923 -0.000000675 0.000001551 40 1 0.000001236 0.000003969 0.000001333 41 1 -0.000001805 -0.000002822 0.000001362 42 1 0.000002642 -0.000002664 -0.000001636 43 1 -0.000005100 0.000000338 0.000001594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039752 RMS 0.000010785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027706 RMS 0.000005375 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= -6.71D-08 DEPred=-5.42D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.64D-03 DXMaxT set to 2.44D-01 ITU= 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00444 0.00861 0.01079 0.01189 Eigenvalues --- 0.01451 0.01519 0.01569 0.01723 0.01803 Eigenvalues --- 0.01814 0.01860 0.01977 0.02076 0.02111 Eigenvalues --- 0.02118 0.02157 0.02171 0.02177 0.02207 Eigenvalues --- 0.02209 0.02228 0.02235 0.02239 0.02358 Eigenvalues --- 0.02394 0.02458 0.02515 0.02528 0.02545 Eigenvalues --- 0.02621 0.02700 0.02993 0.03478 0.03895 Eigenvalues --- 0.04668 0.05429 0.05514 0.05820 0.06588 Eigenvalues --- 0.08467 0.09031 0.09260 0.11165 0.12834 Eigenvalues --- 0.13118 0.15805 0.15852 0.15954 0.15991 Eigenvalues --- 0.16000 0.16001 0.16008 0.16077 0.16123 Eigenvalues --- 0.16716 0.17752 0.17849 0.20450 0.21099 Eigenvalues --- 0.22038 0.22722 0.22943 0.23143 0.23419 Eigenvalues --- 0.23910 0.24199 0.24242 0.24668 0.24876 Eigenvalues --- 0.24995 0.25042 0.25861 0.25959 0.27688 Eigenvalues --- 0.29585 0.30158 0.31213 0.31405 0.33047 Eigenvalues --- 0.33255 0.33333 0.34455 0.34948 0.35006 Eigenvalues --- 0.35226 0.35293 0.35379 0.35455 0.35463 Eigenvalues --- 0.35475 0.35533 0.35666 0.35788 0.35831 Eigenvalues --- 0.35964 0.36089 0.36351 0.40367 0.41272 Eigenvalues --- 0.42195 0.42755 0.45205 0.46015 0.46479 Eigenvalues --- 0.47024 0.47845 0.48096 0.49450 0.49685 Eigenvalues --- 0.50471 0.51520 0.52262 0.52592 0.54518 Eigenvalues --- 0.55820 0.56401 0.57446 0.59457 0.61117 Eigenvalues --- 0.65015 0.65848 1.42547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.15012003D-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: 1.70553 -0.62615 -0.07938 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00083572 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29589 -0.00001 -0.00004 -0.00001 -0.00005 3.29585 R2 3.24164 0.00000 0.00001 0.00001 0.00002 3.24166 R3 2.53931 -0.00002 0.00007 -0.00004 0.00003 2.53934 R4 2.55887 0.00001 -0.00005 0.00003 -0.00002 2.55885 R5 1.85455 0.00003 0.00002 0.00002 0.00004 1.85460 R6 2.60753 -0.00002 -0.00005 -0.00001 -0.00006 2.60748 R7 2.55752 -0.00002 -0.00003 -0.00001 -0.00004 2.55748 R8 2.49535 -0.00003 0.00004 -0.00004 -0.00001 2.49534 R9 2.56064 0.00001 -0.00002 0.00002 0.00001 2.56065 R10 2.49300 0.00001 0.00002 -0.00000 0.00002 2.49302 R11 2.53265 0.00002 -0.00002 0.00003 0.00001 2.53267 R12 2.74667 -0.00000 0.00002 -0.00003 -0.00001 2.74666 R13 2.45453 -0.00000 0.00000 -0.00000 0.00000 2.45453 R14 2.60307 0.00001 -0.00002 0.00001 -0.00001 2.60306 R15 2.18703 -0.00001 -0.00006 0.00002 -0.00005 2.18698 R16 2.04192 -0.00000 0.00000 -0.00000 0.00000 2.04193 R17 2.04065 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R18 2.86510 0.00001 -0.00003 0.00001 -0.00002 2.86509 R19 2.05107 -0.00000 -0.00000 -0.00000 -0.00001 2.05107 R20 2.06534 -0.00000 0.00001 -0.00001 0.00001 2.06534 R21 2.95333 0.00001 0.00019 -0.00002 0.00018 2.95350 R22 2.77678 -0.00000 0.00000 -0.00002 -0.00002 2.77677 R23 2.79896 0.00001 -0.00003 0.00002 -0.00001 2.79895 R24 2.78021 -0.00000 -0.00001 -0.00001 -0.00002 2.78019 R25 2.98237 0.00000 -0.00007 0.00003 -0.00004 2.98233 R26 2.53942 0.00001 0.00000 0.00001 0.00001 2.53943 R27 2.04345 -0.00000 -0.00000 -0.00001 -0.00001 2.04344 R28 2.73766 -0.00001 -0.00008 0.00002 -0.00006 2.73760 R29 2.54352 -0.00000 0.00004 -0.00001 0.00003 2.54355 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 0.00000 0.00005 -0.00001 0.00004 2.51458 R32 2.79149 -0.00000 0.00000 -0.00001 -0.00000 2.79149 R33 2.04996 -0.00000 0.00001 -0.00001 0.00000 2.04996 R34 2.57970 0.00000 0.00001 0.00000 0.00001 2.57971 R35 2.03997 -0.00000 0.00000 -0.00000 0.00000 2.03997 R36 2.78656 -0.00000 0.00001 -0.00000 0.00000 2.78656 R37 2.64415 0.00000 -0.00000 0.00000 0.00000 2.64415 R38 2.64261 0.00001 -0.00002 0.00002 0.00000 2.64261 R39 2.61417 -0.00002 -0.00001 -0.00001 -0.00002 2.61415 R40 2.04804 0.00000 0.00001 -0.00000 0.00000 2.04805 R41 2.64237 0.00001 -0.00000 0.00001 0.00001 2.64238 R42 2.04800 0.00000 0.00001 0.00000 0.00001 2.04800 R43 2.64047 -0.00000 -0.00001 -0.00000 -0.00001 2.64046 R44 2.70984 0.00000 0.00002 -0.00000 0.00001 2.70985 R45 2.61603 -0.00001 0.00001 -0.00001 -0.00000 2.61602 R46 2.04822 0.00000 0.00000 0.00000 0.00001 2.04823 R47 2.04575 -0.00000 0.00000 -0.00001 -0.00000 2.04575 A1 1.55301 0.00001 -0.00001 0.00002 0.00001 1.55302 A2 1.87020 -0.00000 0.00007 -0.00004 0.00003 1.87023 A3 1.79654 0.00001 -0.00003 0.00004 0.00002 1.79656 A4 1.79566 -0.00001 -0.00001 -0.00002 -0.00003 1.79564 A5 1.90723 -0.00000 -0.00000 0.00002 0.00002 1.90725 A6 2.09479 -0.00000 0.00002 -0.00004 -0.00002 2.09477 A7 2.28105 0.00000 -0.00002 0.00002 -0.00000 2.28104 A8 1.95534 -0.00000 -0.00000 -0.00000 -0.00000 1.95534 A9 1.99863 0.00000 0.00002 -0.00001 0.00001 1.99864 A10 2.15873 0.00000 -0.00003 0.00003 0.00000 2.15873 A11 2.12583 -0.00001 0.00001 -0.00003 -0.00001 2.12582 A12 1.92667 -0.00001 0.00001 -0.00004 -0.00002 1.92665 A13 2.21142 -0.00000 -0.00007 0.00003 -0.00004 2.21138 A14 2.14508 0.00001 0.00005 0.00001 0.00006 2.14514 A15 1.93214 -0.00000 0.00006 -0.00007 -0.00001 1.93213 A16 1.88841 -0.00000 -0.00002 0.00002 -0.00000 1.88841 A17 1.90140 0.00000 -0.00002 0.00001 -0.00001 1.90140 A18 1.95975 0.00000 -0.00000 0.00003 0.00003 1.95978 A19 1.87491 -0.00000 0.00000 -0.00001 -0.00001 1.87490 A20 1.90651 -0.00000 -0.00003 0.00002 -0.00001 1.90650 A21 1.97038 0.00000 0.00004 -0.00002 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3.14192 0.00000 -0.00004 0.00013 0.00009 3.14201 D1 0.01017 0.00000 -0.00008 0.00017 0.00009 0.01026 D2 3.12731 0.00000 -0.00002 0.00008 0.00006 3.12737 D3 -0.00900 -0.00000 0.00009 -0.00016 -0.00007 -0.00907 D4 3.13749 0.00000 0.00014 -0.00003 0.00010 3.13760 D5 -0.81063 0.00000 0.00039 -0.00002 0.00036 -0.81026 D6 1.74196 0.00000 0.00043 0.00006 0.00048 1.74244 D7 2.96326 0.00000 0.00032 0.00009 0.00041 2.96367 D8 -0.00832 -0.00001 0.00007 -0.00033 -0.00026 -0.00857 D9 3.13374 -0.00000 0.00002 -0.00005 -0.00003 3.13371 D10 0.00810 0.00001 -0.00004 0.00033 0.00030 0.00839 D11 -3.12903 0.00000 -0.00005 0.00007 0.00001 -3.12902 D12 0.00036 -0.00000 0.00005 0.00003 0.00008 0.00044 D13 3.12727 -0.00000 -0.00033 -0.00002 -0.00035 3.12693 D14 0.00504 0.00001 -0.00008 0.00019 0.00011 0.00515 D15 -3.13701 -0.00000 -0.00002 -0.00009 -0.00011 -3.13712 D16 -0.00562 -0.00000 -0.00001 -0.00024 -0.00025 -0.00588 D17 3.13170 0.00000 0.00001 0.00001 0.00002 3.13172 D18 -3.13045 -0.00000 0.00042 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-0.00019 3.05613 D55 -2.49259 0.00000 -0.00028 0.00014 -0.00014 -2.49273 D56 0.50549 0.00000 -0.00014 0.00005 -0.00009 0.50541 D57 1.22365 0.00000 -0.00053 0.00026 -0.00027 1.22337 D58 -2.06145 0.00000 -0.00040 0.00018 -0.00022 -2.06167 D59 -0.20613 0.00000 -0.00025 0.00014 -0.00011 -0.20624 D60 -2.56122 -0.00000 -0.00020 0.00008 -0.00012 -2.56135 D61 2.31628 0.00000 0.00001 0.00002 0.00003 2.31631 D62 -0.03881 -0.00000 0.00006 -0.00004 0.00002 -0.03879 D63 3.13518 -0.00000 0.00002 -0.00005 -0.00003 3.13515 D64 -0.20210 0.00000 -0.00005 0.00004 -0.00000 -0.20210 D65 -0.02050 -0.00000 0.00005 -0.00008 -0.00002 -0.02052 D66 2.92541 -0.00000 -0.00001 0.00002 0.00000 2.92541 D67 -2.83978 -0.00000 -0.00019 0.00004 -0.00014 -2.83992 D68 0.48951 -0.00000 -0.00018 -0.00001 -0.00020 0.48931 D69 0.49347 -0.00000 -0.00011 -0.00005 -0.00017 0.49330 D70 -2.46043 -0.00000 -0.00011 -0.00011 -0.00022 -2.46065 D71 -0.26582 0.00001 0.00016 0.00006 0.00022 -0.26560 D72 2.67475 0.00000 0.00017 0.00012 0.00029 2.67504 D73 2.74890 -0.00000 0.00013 -0.00016 -0.00003 2.74887 D74 -0.24394 -0.00000 -0.00002 -0.00007 -0.00008 -0.24403 D75 -0.10573 -0.00000 -0.00006 -0.00010 -0.00016 -0.10589 D76 3.01000 -0.00000 -0.00000 -0.00020 -0.00020 3.00980 D77 1.23003 -0.00000 0.00008 -0.00013 -0.00005 1.22998 D78 -1.93743 -0.00000 0.00014 -0.00022 -0.00008 -1.93751 D79 -2.70055 0.00000 0.00001 -0.00006 -0.00004 -2.70060 D80 0.41517 -0.00000 0.00008 -0.00015 -0.00008 0.41510 D81 0.00651 0.00000 -0.00009 0.00013 0.00004 0.00655 D82 -3.13583 0.00000 -0.00001 0.00011 0.00010 -3.13574 D83 -3.14051 -0.00000 -0.00014 -0.00001 -0.00015 -3.14066 D84 0.00033 -0.00000 -0.00006 -0.00003 -0.00010 0.00024 D85 -3.11879 -0.00001 -0.00097 -0.00028 -0.00125 -3.12004 D86 0.02288 -0.00001 -0.00098 -0.00027 -0.00125 0.02163 D87 0.02358 -0.00001 -0.00105 -0.00025 -0.00130 0.02228 D88 -3.11793 -0.00001 -0.00106 -0.00024 -0.00131 -3.11924 D89 -3.14043 -0.00000 -0.00006 -0.00001 -0.00008 -3.14051 D90 0.00271 -0.00000 -0.00013 -0.00003 -0.00016 0.00255 D91 0.00108 -0.00000 -0.00005 -0.00002 -0.00008 0.00101 D92 -3.13896 -0.00000 -0.00012 -0.00004 -0.00016 -3.13912 D93 3.14090 0.00000 0.00005 0.00001 0.00006 3.14096 D94 -0.00043 0.00000 0.00005 0.00001 0.00006 -0.00036 D95 -0.00062 0.00000 0.00004 0.00002 0.00006 -0.00056 D96 3.14124 0.00000 0.00004 0.00002 0.00006 3.14130 D97 -0.00079 0.00000 0.00003 0.00001 0.00004 -0.00075 D98 -3.14153 -0.00000 -0.00000 -0.00000 -0.00001 -3.14154 D99 3.13928 0.00000 0.00009 0.00003 0.00012 3.13940 D100 -0.00146 0.00000 0.00006 0.00002 0.00008 -0.00139 D101 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 D102 -3.14099 0.00000 -0.00000 -0.00000 -0.00001 -3.14100 D103 3.14077 0.00000 0.00004 0.00002 0.00006 3.14083 D104 -0.00025 0.00000 0.00003 0.00001 0.00004 -0.00021 D105 0.00043 -0.00000 -0.00002 -0.00001 -0.00003 0.00040 D106 -3.14158 -0.00000 -0.00001 -0.00001 -0.00002 3.14159 D107 3.14145 -0.00000 -0.00001 -0.00000 -0.00001 3.14144 D108 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00012 -0.00000 -0.00000 -0.00000 -0.00001 -0.00013 D110 3.14120 -0.00000 -0.00001 -0.00000 -0.00001 3.14119 D111 -3.14131 -0.00000 -0.00001 -0.00000 -0.00002 -3.14132 D112 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004654 0.000006 NO RMS Displacement 0.000836 0.000004 NO Predicted change in Energy=-3.056007D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704502 5.287310 7.303535 2 9 0 -1.132386 7.894357 3.766436 3 9 0 3.825038 9.715339 3.921587 4 8 0 3.135523 5.682494 4.876520 5 1 0 3.382257 5.429826 3.960852 6 7 0 5.343285 7.383542 0.975755 7 7 0 4.517871 5.986844 2.531873 8 7 0 5.005478 7.107808 3.116518 9 7 0 2.010628 7.549087 8.469675 10 7 0 -0.424770 9.363066 15.449264 11 6 0 4.740665 6.203117 1.249685 12 6 0 5.487474 7.926182 2.170919 13 6 0 4.929048 7.267709 4.559144 14 6 0 3.522462 6.994881 5.054882 15 6 0 2.376819 8.048431 4.912503 16 6 0 1.038010 7.527443 4.552043 17 6 0 0.082770 8.359040 4.102833 18 6 0 0.277137 9.790720 4.208544 19 6 0 1.553582 10.217274 4.187892 20 6 0 2.587944 9.401034 4.373646 21 6 0 3.025923 7.623377 6.286783 22 6 0 2.275655 6.934372 7.356578 23 6 0 1.066570 5.489945 8.882971 24 6 0 1.322429 6.746067 9.352281 25 6 0 0.939906 7.292417 10.667414 26 6 0 0.262699 6.515179 11.613520 27 6 0 -0.090507 7.042585 12.842642 28 6 0 0.231931 8.368398 13.148356 29 6 0 0.908798 9.154574 12.212333 30 6 0 1.257003 8.616817 10.985154 31 6 0 -0.131550 8.919150 14.421496 32 1 0 4.458683 5.484503 0.493611 33 1 0 5.922004 8.889188 2.394332 34 1 0 0.832897 6.471919 4.666520 35 1 0 -0.577892 10.409681 4.473889 36 1 0 3.630229 8.428636 6.690700 37 1 0 0.549196 4.677750 9.370822 38 1 0 0.006537 5.485135 11.394492 39 1 0 -0.614878 6.432605 13.568926 40 1 0 1.158535 10.182226 12.449713 41 1 0 1.781181 9.219329 10.254288 42 1 0 5.266033 8.269105 4.807517 43 1 0 5.590280 6.537533 5.032553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.230267 0.000000 3 F 5.961685 5.283568 0.000000 4 O 2.845064 4.933525 4.201329 0.000000 5 H 3.742820 5.147204 4.308505 0.981411 0.000000 6 N 7.594453 7.069876 4.052194 4.794137 4.071049 7 N 5.583292 6.090004 4.038934 2.738775 1.908369 8 N 5.633983 6.222092 2.973347 2.936982 2.482613 9 N 2.563050 5.667292 5.354423 4.202418 5.167409 10 N 9.354062 11.796028 12.291147 11.747561 12.725857 11 C 6.834185 6.609618 4.507009 4.000183 3.129485 12 C 6.900599 6.809496 3.004931 4.229196 3.723922 13 C 4.674543 6.145084 2.759748 2.414616 2.475546 14 C 3.358157 4.912918 2.962567 1.379817 1.914668 15 C 3.713870 3.694824 2.420296 2.484871 2.962033 16 C 3.610140 2.337183 3.598874 2.812238 3.200781 17 C 4.723350 1.343762 3.984591 4.133013 4.414416 18 C 5.647746 2.403831 3.560286 5.049167 5.359153 19 C 5.833914 3.576030 2.341446 4.851904 5.129840 20 C 5.127128 4.059511 1.354086 3.792132 4.070851 21 C 2.870043 4.870022 3.257153 2.401641 3.216923 22 C 1.744087 5.042363 4.683325 2.908136 3.875458 23 C 1.715412 6.065933 7.076612 4.513235 5.439970 24 C 2.543878 6.208571 6.676231 4.944788 5.919703 25 C 3.990081 7.230507 7.726624 6.398987 7.376469 26 C 4.707699 8.088580 9.060747 7.371136 8.335044 27 C 6.081510 9.175432 10.102492 8.701506 9.671984 28 C 6.769306 9.492444 9.992895 9.168871 10.147413 29 C 6.299617 8.779963 8.806553 8.415925 9.385024 30 C 4.983993 7.638129 7.595757 7.032389 8.000902 31 C 8.199191 10.750916 11.248849 10.595106 11.573560 32 H 7.348432 6.912223 5.482015 4.582559 3.630901 33 H 7.406829 7.255121 2.722553 4.920226 4.568532 34 H 3.019411 2.587628 4.475221 2.443231 2.843090 35 H 6.281314 2.671105 4.491430 6.024770 6.383177 36 H 3.735227 5.614203 3.059664 3.328255 4.062809 37 H 2.445398 6.677082 8.111881 5.281794 6.153018 38 H 4.433751 8.080145 9.397866 7.232804 8.164407 39 H 6.778374 9.924382 11.115771 9.496636 10.454556 40 H 7.123302 9.267252 8.947467 9.028251 9.979529 41 H 4.916665 7.234407 6.672817 6.577525 7.518717 42 H 5.273112 6.493385 2.225518 3.351775 3.510977 43 H 4.671154 6.974113 3.801154 2.604087 2.692753 6 7 8 9 10 6 N 0.000000 7 N 2.248015 0.000000 8 N 2.184721 1.355039 0.000000 9 N 8.203222 6.632071 6.149809 0.000000 10 N 15.705777 14.236838 13.662738 7.611592 0.000000 11 C 1.353363 1.319248 2.091329 7.835368 15.436807 12 C 1.320479 2.198056 1.340229 7.204512 14.605948 13 C 3.609111 2.433004 1.453472 4.887597 12.314568 14 C 4.483941 2.893536 2.443224 3.775394 11.368031 15 C 4.973930 3.808102 3.319666 3.610666 10.981825 16 C 5.598744 4.308592 4.240004 4.036619 11.147136 17 C 6.197034 5.269284 5.174114 4.841691 11.402068 18 C 6.473893 5.938394 5.545066 5.117338 11.270729 19 C 5.719240 5.424568 4.767830 5.065746 11.465690 20 C 4.817452 4.332833 3.561423 4.532158 11.478118 21 C 5.799543 4.359300 3.772934 2.408602 9.944086 22 C 7.094153 5.403991 5.045803 1.298884 8.870311 23 C 9.186951 7.245332 7.168296 2.302634 7.767970 24 C 9.313422 7.570022 7.251238 1.377480 6.861092 25 C 10.645483 8.982950 8.577820 2.458126 5.386651 26 C 11.820679 10.043005 9.749062 3.742724 4.826593 27 C 13.056238 11.343002 10.980474 4.877925 3.505829 28 C 13.238886 11.694050 11.180949 5.071991 2.591292 29 C 12.209091 10.806073 10.183609 4.218898 3.507078 30 C 10.881485 9.434404 8.845541 2.834719 4.828408 31 C 14.598625 13.098805 12.548807 6.472262 1.157301 32 H 2.149728 2.100086 3.132689 8.594944 16.203793 33 H 2.148080 3.227090 2.129528 7.348777 14.523682 34 H 5.898847 4.286146 4.496364 4.124479 11.234234 35 H 7.513641 7.021376 6.627130 5.554254 11.026227 36 H 6.057010 4.903682 4.051009 2.561537 9.696835 37 H 10.039011 8.014695 8.054809 3.345508 7.736165 38 H 11.858959 9.957403 9.805475 4.102539 5.627214 39 H 13.963952 12.180327 11.886848 5.843131 3.487034 40 H 12.529823 11.280510 10.552703 4.847699 3.489295 41 H 10.106922 8.807617 8.111866 2.455035 5.645764 42 H 3.933521 3.308628 2.067844 4.952524 12.117292 43 H 4.151427 2.776098 2.082882 5.064677 12.356064 11 12 13 14 15 11 C 0.000000 12 C 2.091733 0.000000 13 C 3.481574 2.539497 0.000000 14 C 4.073135 3.611902 1.516138 0.000000 15 C 4.733834 4.148181 2.692260 1.562926 0.000000 16 C 5.135081 5.062260 3.899704 2.590168 1.481138 17 C 5.872345 5.755909 4.988551 3.820839 2.452490 18 C 6.445837 5.897121 5.303658 4.366365 2.817764 19 C 5.907961 4.979235 4.497947 3.874529 2.430362 20 C 4.961856 3.928673 3.172736 2.669641 1.471216 21 C 5.507252 4.805337 2.594826 1.469401 1.578180 22 C 6.626096 6.179849 3.870045 2.618396 2.687911 23 C 8.501449 8.398291 6.064212 4.790669 4.901757 24 C 8.810856 8.385239 6.021127 4.834221 4.745473 25 C 10.214008 9.657767 7.295535 6.185357 5.979572 26 C 11.294186 10.883563 8.491486 7.339749 7.191940 27 C 12.587358 12.073951 9.688290 8.585164 8.365795 28 C 12.907188 12.178687 9.851345 8.844121 8.516584 29 C 11.982234 11.104198 8.848388 7.919888 7.527692 30 C 10.617965 9.801255 7.523138 6.552184 6.201140 31 C 14.304262 13.514291 11.207270 10.236605 9.872741 32 H 1.080540 3.135852 4.464260 4.895195 5.516746 33 H 3.149723 1.079866 2.881244 4.052743 4.429040 34 H 5.197851 5.477955 4.174118 2.767323 2.220269 35 H 7.508509 6.946950 6.340793 5.367618 3.807651 36 H 5.982528 4.912254 2.752855 2.177882 2.208524 37 H 9.265421 9.315445 7.003088 5.730336 5.880332 38 H 11.218047 11.003349 8.609917 7.404844 7.362398 39 H 13.434962 13.014763 10.611724 9.482758 9.300259 40 H 12.413927 11.379062 9.218040 8.392309 7.927599 41 H 9.946806 8.986083 6.793567 5.917268 5.500950 42 H 4.147588 2.668011 1.085377 2.173678 2.899530 43 H 3.891500 3.182431 1.092932 2.117908 3.552964 16 17 18 19 20 16 C 0.000000 17 C 1.343811 0.000000 18 C 2.412332 1.448675 0.000000 19 C 2.762900 2.371404 1.345990 0.000000 20 C 2.438128 2.726718 2.349243 1.330660 0.000000 21 C 2.640138 3.738047 4.070907 3.647113 2.648015 22 C 3.122325 4.174360 4.697118 4.619460 3.883275 23 C 4.786350 5.661210 6.400792 6.680463 6.159968 24 C 4.871727 5.629844 6.067996 6.226847 5.782489 25 C 6.120672 6.705677 6.956852 7.135517 6.839138 26 C 7.175670 7.735802 8.097101 8.397133 8.133308 27 C 8.381090 8.840099 9.068354 9.364101 9.190227 28 C 8.674881 9.046758 9.052363 9.244189 9.143996 29 C 7.832259 8.190188 8.053838 8.120144 8.020304 30 C 6.528369 6.986531 6.946986 6.989434 6.789582 31 C 10.035479 10.336076 10.258219 10.452342 10.420516 32 H 5.687308 6.359093 7.059006 6.669815 5.821817 33 H 5.510306 6.107102 5.997388 4.905484 3.910963 34 H 1.081344 2.107524 3.396034 3.843976 3.427197 35 H 3.305230 2.186157 1.088391 2.159167 3.324144 36 H 3.479311 4.391625 4.388576 3.711568 2.720414 37 H 5.619637 6.443692 7.270873 7.652313 7.172006 38 H 7.214850 7.837949 8.381476 8.759085 8.443352 39 H 9.232274 9.685287 9.984457 10.345518 10.179529 40 H 8.332802 8.611137 8.297409 8.271335 8.238709 41 H 5.994195 6.439340 6.256169 6.152143 5.938504 42 H 4.300176 5.231719 5.250063 4.238111 2.939671 43 H 4.683372 5.874941 6.284243 5.527104 4.200931 21 22 23 24 25 21 C 0.000000 22 C 1.477190 0.000000 23 C 3.889831 2.424486 0.000000 24 C 3.615085 2.219669 1.365122 0.000000 25 C 4.863222 3.588044 2.539525 1.474584 0.000000 26 C 6.102265 4.727502 3.025427 2.507896 1.399223 27 C 7.282084 5.975561 4.407779 3.777159 2.419873 28 C 7.445981 6.306975 5.213024 4.269816 2.795360 29 C 6.476027 5.511438 4.953690 3.761900 2.419787 30 C 5.117684 4.127328 3.772634 2.484001 1.398408 31 C 8.821691 7.723151 6.623458 5.703796 4.229351 32 H 6.339434 7.346294 9.049189 9.481754 10.915888 33 H 5.014054 6.460732 8.788204 8.611742 9.788507 34 H 2.959810 3.087365 4.335590 4.719233 6.057673 35 H 4.902812 5.341385 6.807941 6.389991 7.097943 36 H 1.084794 2.123933 4.473735 3.903971 4.933872 37 H 4.931753 3.482841 1.079507 2.208205 2.944535 38 H 6.306937 4.853239 2.726065 2.737179 2.160113 39 H 8.228182 6.870242 5.066957 4.650970 3.402265 40 H 6.929398 6.143007 5.894709 4.629053 3.402261 41 H 4.453936 3.723205 4.037261 2.672282 2.142756 42 H 2.761030 4.149890 6.478314 6.206975 7.348992 43 H 3.054189 4.067592 6.032172 6.076025 7.344895 26 27 28 29 30 26 C 0.000000 27 C 1.383348 0.000000 28 C 2.406469 1.398287 0.000000 29 C 2.782522 2.419999 1.397269 0.000000 30 C 2.408396 2.782850 2.406643 1.384340 0.000000 31 C 3.717424 2.452746 1.433992 2.453192 3.718593 32 H 11.929834 13.252219 13.650086 12.782783 11.407656 33 H 11.075066 12.195385 12.177733 11.027048 9.779501 34 H 6.970496 8.247867 8.712023 8.008851 6.686224 35 H 8.176067 9.033875 8.948130 7.979289 6.998412 36 H 6.263844 7.321981 7.297492 6.198516 4.910188 37 H 2.913403 4.249141 5.290681 5.314645 4.315473 38 H 1.083781 2.128898 3.382314 3.866228 3.396860 39 H 2.144895 1.083757 2.154358 3.401625 3.866601 40 H 3.866390 3.401741 2.153292 1.083875 2.145957 41 H 3.386108 3.865360 3.391149 2.144571 1.082565 42 H 8.627357 9.734480 9.742774 8.637178 7.372680 43 H 8.467157 9.670776 9.895970 8.961830 7.650762 31 32 33 34 35 31 C 0.000000 32 H 15.061641 0.000000 33 H 13.464735 4.164844 0.000000 34 H 10.103399 5.615557 6.074952 0.000000 35 H 10.068555 8.091173 6.991789 4.187290 0.000000 36 H 8.611434 6.910728 4.891126 3.968767 5.152386 37 H 6.630400 9.733438 9.760876 5.042816 7.622684 38 H 4.579769 11.775008 11.295273 6.849980 8.513956 39 H 2.672712 14.057161 13.177146 9.019448 9.926641 40 H 2.673501 13.263029 11.201485 8.628471 8.165824 41 H 4.595027 10.788362 8.890125 6.298465 6.355720 42 H 11.044684 5.197654 2.576482 4.785651 6.232562 43 H 11.250053 4.794932 3.549723 4.771894 7.304244 36 37 38 39 40 36 H 0.000000 37 H 5.544814 0.000000 38 H 6.627292 2.245348 0.000000 39 H 8.325568 4.696665 2.451942 0.000000 40 H 6.507732 6.336412 4.950075 4.296195 0.000000 41 H 4.091862 4.787926 4.288779 4.949117 2.476843 42 H 2.499536 7.481319 8.876994 10.710749 8.884522 43 H 3.188655 6.905932 8.529946 10.553893 9.377548 41 42 43 41 H 0.000000 42 H 6.535628 0.000000 43 H 6.997698 1.775985 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193772 0.0637210 0.0615731 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8245378642 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000714 -0.000511 0.000329 Rot= 1.000000 0.000010 -0.000007 -0.000030 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2467. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1682 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2467. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2346 1824. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512371 A.U. after 7 cycles NFock= 7 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 -0.000007033 0.000008097 -0.000001272 2 9 0.000019445 0.000015386 0.000003763 3 9 0.000019548 0.000000784 -0.000009127 4 8 -0.000002369 0.000003322 0.000009078 5 1 0.000001116 0.000001062 -0.000010183 6 7 -0.000022345 0.000010618 0.000025059 7 7 -0.000004281 -0.000007311 -0.000004485 8 7 -0.000012140 0.000010327 0.000018825 9 7 -0.000000424 0.000002544 -0.000007125 10 7 -0.000014094 0.000022755 0.000044231 11 6 0.000019682 -0.000003069 -0.000008754 12 6 0.000026442 -0.000006874 -0.000036771 13 6 0.000012662 0.000000951 -0.000005955 14 6 -0.000024397 -0.000005454 0.000013497 15 6 0.000020619 -0.000001406 -0.000022725 16 6 0.000004144 -0.000002496 0.000000638 17 6 -0.000027711 -0.000017068 -0.000002974 18 6 0.000008668 0.000011386 -0.000000516 19 6 0.000005291 -0.000000211 0.000007466 20 6 -0.000024879 -0.000010685 0.000010337 21 6 0.000005448 0.000006944 0.000007252 22 6 0.000006972 0.000004398 -0.000001008 23 6 0.000000641 -0.000012775 0.000004869 24 6 -0.000005871 -0.000003146 -0.000000247 25 6 -0.000002992 -0.000010170 -0.000001702 26 6 -0.000007063 -0.000001458 0.000007200 27 6 -0.000000964 -0.000009712 -0.000006922 28 6 0.000000908 0.000010065 -0.000001391 29 6 0.000002388 -0.000006350 -0.000010248 30 6 0.000006003 0.000019749 0.000010693 31 6 0.000013728 -0.000028137 -0.000044147 32 1 -0.000002150 -0.000000718 0.000003711 33 1 0.000000226 -0.000002531 0.000003487 34 1 0.000001339 0.000001930 0.000000357 35 1 -0.000003031 -0.000002311 -0.000002343 36 1 -0.000002593 -0.000004137 0.000003332 37 1 0.000000081 0.000003328 0.000003644 38 1 -0.000002813 0.000002554 -0.000001150 39 1 -0.000001708 -0.000000112 -0.000000762 40 1 0.000000772 0.000001337 0.000000304 41 1 -0.000001633 -0.000002679 0.000001482 42 1 0.000000508 -0.000000472 0.000000002 43 1 -0.000006141 0.000001748 0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044231 RMS 0.000011662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051618 RMS 0.000005637 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= -2.89D-08 DEPred=-3.06D-08 R= 9.45D-01 Trust test= 9.45D-01 RLast= 3.23D-03 DXMaxT set to 2.44D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00125 0.00376 0.00766 0.01072 0.01170 Eigenvalues --- 0.01450 0.01509 0.01631 0.01722 0.01803 Eigenvalues --- 0.01844 0.01861 0.01999 0.02085 0.02118 Eigenvalues --- 0.02119 0.02158 0.02171 0.02177 0.02207 Eigenvalues --- 0.02209 0.02228 0.02235 0.02239 0.02355 Eigenvalues --- 0.02393 0.02446 0.02509 0.02535 0.02540 Eigenvalues --- 0.02620 0.02907 0.03371 0.03499 0.04353 Eigenvalues --- 0.04862 0.05524 0.05716 0.06087 0.06597 Eigenvalues --- 0.08513 0.09127 0.09265 0.11157 0.12924 Eigenvalues --- 0.13299 0.15768 0.15870 0.15944 0.15993 Eigenvalues --- 0.16000 0.16001 0.16008 0.16092 0.16199 Eigenvalues --- 0.16722 0.17727 0.17857 0.20429 0.21075 Eigenvalues --- 0.22026 0.22780 0.22921 0.23176 0.23429 Eigenvalues --- 0.23878 0.24217 0.24365 0.24624 0.24963 Eigenvalues --- 0.24996 0.25067 0.25848 0.26031 0.27630 Eigenvalues --- 0.29628 0.30375 0.31166 0.31318 0.32760 Eigenvalues --- 0.33266 0.33322 0.34450 0.34971 0.35002 Eigenvalues --- 0.35238 0.35300 0.35386 0.35445 0.35464 Eigenvalues --- 0.35476 0.35557 0.35705 0.35807 0.35886 Eigenvalues --- 0.35964 0.36142 0.36394 0.40378 0.42153 Eigenvalues --- 0.42616 0.42785 0.45086 0.46015 0.46441 Eigenvalues --- 0.47034 0.47739 0.48091 0.49463 0.49623 Eigenvalues --- 0.50351 0.51323 0.52139 0.52410 0.53386 Eigenvalues --- 0.54903 0.55970 0.56815 0.58672 0.60837 Eigenvalues --- 0.64827 0.65744 1.56294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.88374295D-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: 1.49843 -0.41356 -0.08487 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00064478 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00003 0.00000 -0.00002 3.29582 R2 3.24166 0.00000 0.00001 0.00000 0.00001 3.24167 R3 2.53934 -0.00002 0.00002 -0.00003 -0.00001 2.53933 R4 2.55885 0.00002 -0.00001 0.00002 0.00001 2.55886 R5 1.85460 0.00001 0.00002 0.00001 0.00004 1.85463 R6 2.60748 -0.00000 -0.00003 -0.00000 -0.00003 2.60744 R7 2.55748 -0.00000 -0.00002 -0.00000 -0.00003 2.55746 R8 2.49534 -0.00002 0.00000 -0.00002 -0.00002 2.49532 R9 2.56065 0.00001 0.00000 0.00001 0.00001 2.56066 R10 2.49302 0.00000 0.00001 -0.00000 0.00001 2.49303 R11 2.53267 0.00002 0.00000 0.00002 0.00002 2.53269 R12 2.74666 0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45453 -0.00000 0.00000 -0.00000 0.00000 2.45453 R14 2.60306 0.00001 -0.00001 0.00001 0.00000 2.60306 R15 2.18698 0.00005 -0.00003 0.00002 -0.00001 2.18697 R16 2.04193 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R18 2.86509 0.00001 -0.00001 0.00002 0.00001 2.86510 R19 2.05107 0.00000 -0.00000 0.00000 -0.00000 2.05107 R20 2.06534 -0.00001 0.00000 -0.00001 -0.00000 2.06534 R21 2.95350 -0.00001 0.00011 -0.00009 0.00002 2.95352 R22 2.77677 -0.00000 -0.00001 0.00001 0.00000 2.77677 R23 2.79895 0.00000 -0.00001 0.00002 0.00001 2.79896 R24 2.78019 -0.00001 -0.00001 -0.00001 -0.00002 2.78017 R25 2.98233 0.00001 -0.00003 0.00003 0.00000 2.98233 R26 2.53943 0.00000 0.00001 0.00000 0.00001 2.53944 R27 2.04344 -0.00000 -0.00001 -0.00000 -0.00001 2.04344 R28 2.73760 0.00001 -0.00004 0.00003 -0.00001 2.73759 R29 2.54355 -0.00000 0.00002 -0.00002 0.00000 2.54355 R30 2.05676 0.00000 0.00000 -0.00000 0.00000 2.05676 R31 2.51458 -0.00000 0.00002 -0.00002 0.00001 2.51459 R32 2.79149 0.00000 -0.00000 -0.00000 -0.00000 2.79148 R33 2.04996 -0.00000 0.00000 -0.00001 -0.00000 2.04996 R34 2.57971 -0.00000 0.00000 -0.00000 0.00000 2.57971 R35 2.03997 -0.00000 0.00000 -0.00000 0.00000 2.03997 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64261 0.00001 -0.00000 0.00001 0.00001 2.64262 R39 2.61415 -0.00001 -0.00001 -0.00001 -0.00002 2.61413 R40 2.04805 -0.00000 0.00000 -0.00000 0.00000 2.04805 R41 2.64238 0.00001 0.00000 0.00001 0.00001 2.64239 R42 2.04800 0.00000 0.00000 -0.00000 0.00000 2.04801 R43 2.64046 0.00000 -0.00001 0.00000 -0.00000 2.64045 R44 2.70985 -0.00000 0.00001 -0.00000 0.00000 2.70986 R45 2.61602 -0.00001 -0.00000 -0.00001 -0.00001 2.61601 R46 2.04823 0.00000 0.00001 0.00000 0.00001 2.04824 R47 2.04575 -0.00000 -0.00000 -0.00000 -0.00000 2.04575 A1 1.55302 0.00001 0.00000 0.00002 0.00002 1.55304 A2 1.87023 -0.00001 0.00002 -0.00003 -0.00000 1.87022 A3 1.79656 0.00001 0.00001 0.00001 0.00002 1.79658 A4 1.79564 -0.00000 -0.00001 0.00000 -0.00001 1.79562 A5 1.90725 -0.00001 0.00001 -0.00001 -0.00000 1.90725 A6 2.09477 -0.00000 -0.00001 -0.00001 -0.00001 2.09476 A7 2.28104 0.00001 -0.00000 0.00002 0.00001 2.28105 A8 1.95534 0.00000 -0.00000 0.00000 0.00000 1.95534 A9 1.99864 -0.00000 0.00001 -0.00000 0.00001 1.99864 A10 2.15873 0.00000 -0.00000 0.00002 0.00001 2.15874 A11 2.12582 -0.00000 -0.00000 -0.00002 -0.00002 2.12580 A12 1.92665 -0.00000 -0.00001 -0.00000 -0.00001 1.92664 A13 2.21138 0.00000 -0.00003 0.00002 -0.00001 2.21137 A14 2.14514 -0.00000 0.00004 -0.00002 0.00002 2.14516 A15 1.93213 0.00000 0.00000 0.00001 0.00002 1.93215 A16 1.88841 -0.00000 -0.00000 -0.00001 -0.00001 1.88840 A17 1.90140 0.00000 -0.00001 0.00001 0.00000 1.90140 A18 1.95978 -0.00000 0.00001 -0.00001 0.00000 1.95978 A19 1.87490 -0.00000 -0.00000 -0.00001 -0.00001 1.87489 A20 1.90650 0.00000 -0.00001 0.00001 -0.00000 1.90650 A21 1.97040 0.00000 0.00002 0.00001 0.00003 1.97043 A22 2.00845 -0.00000 -0.00001 0.00000 -0.00000 2.00844 A23 2.00472 -0.00000 -0.00002 0.00002 -0.00000 2.00471 A24 2.12817 -0.00001 0.00003 -0.00005 -0.00002 2.12815 A25 2.10675 -0.00000 -0.00001 -0.00001 -0.00002 2.10672 A26 2.03491 -0.00000 -0.00005 0.00004 -0.00000 2.03491 A27 2.15067 -0.00000 -0.00000 0.00001 0.00000 2.15067 A28 1.94332 0.00000 0.00002 -0.00001 0.00001 1.94332 A29 2.08170 -0.00000 0.00002 -0.00003 -0.00001 2.08169 A30 2.10312 -0.00000 0.00001 -0.00001 0.00000 2.10313 A31 2.10159 -0.00000 -0.00002 -0.00001 -0.00003 2.10156 A32 2.08179 -0.00000 0.00002 -0.00001 0.00001 2.08180 A33 2.09973 0.00000 0.00000 0.00001 0.00001 2.09974 A34 2.10889 0.00001 -0.00002 0.00003 0.00001 2.10890 A35 2.07299 -0.00001 -0.00002 -0.00001 -0.00003 2.07295 A36 2.08496 -0.00000 0.00004 -0.00001 0.00003 2.08499 A37 2.02562 0.00000 0.00003 -0.00002 0.00001 2.02563 A38 2.06509 -0.00001 0.00000 -0.00002 -0.00002 2.06507 A39 2.17550 0.00001 -0.00002 0.00004 0.00002 2.17552 A40 2.14198 -0.00000 -0.00004 0.00003 -0.00001 2.14197 A41 2.05645 -0.00000 -0.00000 -0.00000 -0.00000 2.05644 A42 2.11903 0.00000 -0.00002 0.00002 -0.00001 2.11903 A43 2.09848 0.00000 0.00003 -0.00003 0.00000 2.09849 A44 2.18864 0.00000 -0.00001 -0.00001 -0.00002 2.18862 A45 2.02798 0.00000 -0.00002 0.00002 0.00000 2.02798 A46 2.15001 0.00000 0.00002 0.00001 0.00003 2.15004 A47 1.93203 0.00000 -0.00001 0.00004 0.00002 1.93205 A48 1.93855 -0.00000 -0.00000 -0.00001 -0.00002 1.93853 A49 1.98906 -0.00000 0.00001 -0.00002 -0.00001 1.98906 A50 2.19541 -0.00000 -0.00001 0.00000 -0.00000 2.19541 A51 2.09845 0.00001 -0.00000 0.00001 0.00001 2.09846 A52 1.93428 -0.00001 -0.00001 -0.00002 -0.00003 1.93425 A53 2.10070 0.00001 -0.00001 0.00003 0.00002 2.10072 A54 2.24819 -0.00000 0.00002 -0.00001 0.00001 2.24820 A55 1.99301 0.00000 0.00000 0.00001 0.00001 1.99302 A56 2.07723 0.00000 -0.00000 0.00000 0.00000 2.07723 A57 2.21295 -0.00001 0.00000 -0.00001 -0.00001 2.21293 A58 2.12092 -0.00000 -0.00000 -0.00001 -0.00001 2.12091 A59 2.08832 0.00000 0.00000 -0.00000 0.00000 2.08832 A60 2.07395 0.00000 -0.00000 0.00001 0.00001 2.07396 A61 2.10898 -0.00000 0.00000 -0.00000 -0.00000 2.10898 A62 2.10097 0.00000 -0.00000 -0.00000 -0.00000 2.10096 A63 2.07324 0.00000 0.00000 0.00000 0.00001 2.07324 A64 2.09079 -0.00000 0.00001 -0.00000 0.00000 2.09079 A65 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A66 2.09292 0.00000 -0.00001 0.00000 -0.00001 2.09291 A67 2.09293 0.00000 -0.00001 0.00001 -0.00000 2.09293 A68 2.09419 -0.00000 0.00001 -0.00001 -0.00000 2.09419 A69 2.09606 0.00000 0.00000 0.00000 0.00001 2.09607 A70 2.09108 -0.00000 0.00001 -0.00000 0.00001 2.09109 A71 2.09251 0.00000 -0.00001 -0.00000 -0.00001 2.09250 A72 2.09960 -0.00000 -0.00000 0.00000 -0.00000 2.09959 A73 2.10864 -0.00000 -0.00001 -0.00001 -0.00001 2.10863 A74 2.07545 0.00000 0.00000 -0.00000 -0.00000 2.07544 A75 2.09910 0.00000 0.00000 0.00001 0.00001 2.09912 A76 3.14115 0.00001 -0.00004 0.00004 0.00000 3.14115 A77 3.14201 -0.00000 0.00004 -0.00009 -0.00005 3.14196 D1 0.01026 -0.00000 0.00004 -0.00016 -0.00013 0.01014 D2 3.12737 -0.00000 0.00003 -0.00011 -0.00008 3.12729 D3 -0.00907 0.00000 -0.00002 0.00016 0.00014 -0.00894 D4 3.13760 0.00000 0.00007 0.00009 0.00016 3.13775 D5 -0.81026 0.00000 0.00022 -0.00002 0.00020 -0.81006 D6 1.74244 -0.00001 0.00028 -0.00007 0.00021 1.74265 D7 2.96367 0.00000 0.00024 -0.00003 0.00020 2.96387 D8 -0.00857 0.00001 -0.00012 0.00028 0.00016 -0.00841 D9 3.13371 0.00000 -0.00001 0.00006 0.00004 3.13376 D10 0.00839 -0.00001 0.00014 -0.00033 -0.00019 0.00820 D11 -3.12902 -0.00000 -0.00000 -0.00005 -0.00005 -3.12907 D12 0.00044 -0.00000 0.00005 -0.00011 -0.00006 0.00038 D13 3.12693 0.00000 -0.00021 0.00001 -0.00020 3.12673 D14 0.00515 -0.00001 0.00004 -0.00011 -0.00006 0.00508 D15 -3.13712 0.00000 -0.00006 0.00011 0.00005 -3.13707 D16 -0.00588 0.00001 -0.00013 0.00029 0.00017 -0.00571 D17 3.13172 0.00000 0.00001 0.00002 0.00003 3.13176 D18 -3.13022 0.00001 0.00016 0.00016 0.00032 -3.12989 D19 0.00738 -0.00000 0.00030 -0.00011 0.00019 0.00757 D20 -0.87604 -0.00000 -0.00008 -0.00006 -0.00014 -0.87619 D21 -3.03042 -0.00000 -0.00010 -0.00005 -0.00015 -3.03057 D22 1.18193 -0.00000 -0.00009 -0.00006 -0.00014 1.18179 D23 2.24674 0.00000 -0.00039 0.00008 -0.00031 2.24643 D24 0.09236 0.00000 -0.00041 0.00009 -0.00032 0.09204 D25 -1.97847 -0.00000 -0.00040 0.00009 -0.00031 -1.97878 D26 -0.00844 0.00000 -0.00004 0.00012 0.00008 -0.00836 D27 -3.12704 0.00000 -0.00003 0.00006 0.00004 -3.12700 D28 0.00120 0.00000 0.00002 0.00001 0.00003 0.00122 D29 -3.13976 -0.00000 -0.00002 -0.00005 -0.00007 -3.13983 D30 1.14526 -0.00000 -0.00002 -0.00007 -0.00009 1.14517 D31 -1.36179 0.00000 -0.00008 -0.00003 -0.00011 -1.36190 D32 -2.66982 -0.00000 -0.00004 -0.00004 -0.00008 -2.66990 D33 -3.02529 -0.00000 -0.00001 -0.00008 -0.00009 -3.02538 D34 0.75085 0.00000 -0.00007 -0.00004 -0.00011 0.75074 D35 -0.55718 -0.00000 -0.00003 -0.00005 -0.00008 -0.55726 D36 -0.92883 -0.00000 -0.00001 -0.00008 -0.00010 -0.92893 D37 2.84730 0.00000 -0.00007 -0.00004 -0.00011 2.84719 D38 1.53927 -0.00000 -0.00003 -0.00006 -0.00009 1.53919 D39 -0.04230 0.00000 -0.00008 0.00008 0.00000 -0.04230 D40 -2.56486 0.00000 -0.00002 0.00002 -0.00000 -2.56486 D41 2.45212 0.00000 -0.00001 0.00005 0.00003 2.45215 D42 -0.07044 -0.00000 0.00004 -0.00002 0.00002 -0.07041 D43 0.09852 -0.00000 0.00007 -0.00002 0.00005 0.09857 D44 2.66872 -0.00000 0.00000 -0.00002 -0.00002 2.66870 D45 -2.35731 -0.00000 0.00008 -0.00005 0.00003 -2.35729 D46 0.21289 -0.00000 0.00001 -0.00005 -0.00004 0.21285 D47 -2.86591 -0.00000 0.00014 -0.00017 -0.00004 -2.86595 D48 0.28961 -0.00000 0.00013 -0.00014 -0.00001 0.28960 D49 -0.27251 0.00000 0.00008 -0.00011 -0.00003 -0.27254 D50 2.88302 0.00000 0.00008 -0.00008 -0.00000 2.88302 D51 2.30247 -0.00000 0.00017 -0.00020 -0.00003 2.30244 D52 -0.82519 -0.00000 0.00016 -0.00016 -0.00000 -0.82519 D53 0.05799 0.00000 -0.00017 0.00029 0.00012 0.05811 D54 3.05613 0.00000 -0.00013 0.00020 0.00007 3.05621 D55 -2.49273 0.00000 -0.00010 0.00021 0.00011 -2.49262 D56 0.50541 0.00000 -0.00006 0.00012 0.00007 0.50547 D57 1.22337 0.00000 -0.00019 0.00030 0.00012 1.22349 D58 -2.06167 0.00000 -0.00015 0.00022 0.00007 -2.06160 D59 -0.20624 0.00000 -0.00008 0.00011 0.00003 -0.20622 D60 -2.56135 0.00000 -0.00008 0.00008 -0.00001 -2.56135 D61 2.31631 0.00000 0.00002 0.00001 0.00003 2.31634 D62 -0.03879 -0.00000 0.00002 -0.00002 -0.00001 -0.03879 D63 3.13515 -0.00000 -0.00001 0.00001 -0.00000 3.13515 D64 -0.20210 0.00000 -0.00001 0.00005 0.00005 -0.20206 D65 -0.02052 -0.00000 -0.00001 -0.00002 -0.00003 -0.02055 D66 2.92541 -0.00000 -0.00000 0.00002 0.00002 2.92543 D67 -2.83992 0.00000 -0.00009 0.00005 -0.00004 -2.83996 D68 0.48931 -0.00000 -0.00012 0.00003 -0.00009 0.48922 D69 0.49330 -0.00000 -0.00010 -0.00000 -0.00010 0.49320 D70 -2.46065 -0.00000 -0.00013 -0.00002 -0.00014 -2.46080 D71 -0.26560 0.00000 0.00013 0.00001 0.00014 -0.26545 D72 2.67504 0.00000 0.00016 0.00002 0.00019 2.67522 D73 2.74887 -0.00000 -0.00000 -0.00017 -0.00017 2.74870 D74 -0.24403 -0.00000 -0.00005 -0.00008 -0.00013 -0.24416 D75 -0.10589 0.00000 -0.00009 -0.00020 -0.00029 -0.10618 D76 3.00980 0.00000 -0.00010 -0.00014 -0.00024 3.00956 D77 1.22998 -0.00001 -0.00002 -0.00026 -0.00028 1.22971 D78 -1.93751 -0.00000 -0.00003 -0.00020 -0.00023 -1.93774 D79 -2.70060 -0.00000 -0.00002 -0.00021 -0.00023 -2.70083 D80 0.41510 -0.00000 -0.00003 -0.00015 -0.00018 0.41492 D81 0.00655 -0.00000 0.00001 -0.00013 -0.00012 0.00643 D82 -3.13574 -0.00000 0.00005 -0.00006 -0.00002 -3.13575 D83 -3.14066 -0.00000 -0.00009 -0.00005 -0.00014 -3.14081 D84 0.00024 -0.00000 -0.00006 0.00002 -0.00004 0.00020 D85 -3.12004 -0.00000 -0.00072 -0.00014 -0.00087 -3.12091 D86 0.02163 -0.00000 -0.00073 -0.00015 -0.00087 0.02075 D87 0.02228 -0.00001 -0.00076 -0.00022 -0.00098 0.02130 D88 -3.11924 -0.00001 -0.00076 -0.00022 -0.00099 -3.12022 D89 -3.14051 -0.00000 -0.00005 -0.00001 -0.00006 -3.14057 D90 0.00255 -0.00000 -0.00009 -0.00003 -0.00012 0.00242 D91 0.00101 -0.00000 -0.00004 -0.00001 -0.00005 0.00095 D92 -3.13912 -0.00000 -0.00009 -0.00002 -0.00011 -3.13924 D93 3.14096 0.00000 0.00004 0.00001 0.00005 3.14101 D94 -0.00036 0.00000 0.00004 0.00001 0.00005 -0.00032 D95 -0.00056 0.00000 0.00003 0.00001 0.00004 -0.00052 D96 3.14130 0.00000 0.00004 0.00001 0.00004 3.14134 D97 -0.00075 0.00000 0.00002 0.00000 0.00002 -0.00073 D98 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D99 3.13940 0.00000 0.00007 0.00002 0.00009 3.13948 D100 -0.00139 0.00000 0.00004 0.00001 0.00006 -0.00133 D101 0.00004 0.00000 0.00001 0.00000 0.00001 0.00006 D102 -3.14100 0.00000 -0.00000 0.00001 0.00000 -3.14099 D103 3.14083 0.00000 0.00003 0.00001 0.00004 3.14088 D104 -0.00021 0.00000 0.00002 0.00001 0.00003 -0.00018 D105 0.00040 -0.00000 -0.00002 -0.00000 -0.00002 0.00037 D106 3.14159 -0.00000 -0.00001 -0.00000 -0.00002 3.14157 D107 3.14144 -0.00000 -0.00001 -0.00001 -0.00001 3.14142 D108 -0.00056 -0.00000 -0.00000 -0.00001 -0.00001 -0.00057 D109 -0.00013 -0.00000 -0.00000 -0.00000 -0.00001 -0.00014 D110 3.14119 0.00000 -0.00000 -0.00000 -0.00001 3.14118 D111 -3.14132 -0.00000 -0.00001 -0.00000 -0.00001 -3.14133 D112 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003583 0.000006 NO RMS Displacement 0.000645 0.000004 NO Predicted change in Energy=-1.931664D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704213 5.287554 7.303417 2 9 0 -1.132469 7.893859 3.765986 3 9 0 3.824680 9.715385 3.921247 4 8 0 3.135646 5.682612 4.876656 5 1 0 3.382679 5.429819 3.961083 6 7 0 5.343189 7.383561 0.975901 7 7 0 4.518486 5.986674 2.532222 8 7 0 5.005663 7.107913 3.116712 9 7 0 2.010424 7.549259 8.469631 10 7 0 -0.424114 9.362759 15.449640 11 6 0 4.741141 6.202899 1.249995 12 6 0 5.487355 7.926345 2.170989 13 6 0 4.929002 7.268049 4.559299 14 6 0 3.522398 6.995049 5.054915 15 6 0 2.376624 8.048444 4.912321 16 6 0 1.037911 7.527235 4.551797 17 6 0 0.082605 8.358692 4.102454 18 6 0 0.276778 9.790405 4.208012 19 6 0 1.553172 10.217127 4.187496 20 6 0 2.587616 9.401009 4.373353 21 6 0 3.025657 7.623609 6.286704 22 6 0 2.275422 6.934580 7.356507 23 6 0 1.066478 5.490059 8.882956 24 6 0 1.322293 6.746195 9.352253 25 6 0 0.939890 7.292474 10.667450 26 6 0 0.261850 6.515493 11.613174 27 6 0 -0.091170 7.042802 12.842381 28 6 0 0.232269 8.368268 13.148569 29 6 0 0.909933 9.154190 12.212911 30 6 0 1.257958 8.616540 10.985642 31 6 0 -0.131015 8.918915 14.421812 32 1 0 4.459373 5.484095 0.494024 33 1 0 5.921545 8.889538 2.394248 34 1 0 0.832921 6.471700 4.666358 35 1 0 -0.578389 10.409282 4.473113 36 1 0 3.629828 8.428972 6.690613 37 1 0 0.549266 4.677797 9.370868 38 1 0 0.004838 5.485747 11.393744 39 1 0 -0.616195 6.433030 13.568371 40 1 0 1.160431 10.181577 12.450655 41 1 0 1.782743 9.218855 10.255054 42 1 0 5.265777 8.269550 4.807534 43 1 0 5.590298 6.538078 5.032930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.230011 0.000000 3 F 5.961639 5.283502 0.000000 4 O 2.845037 4.933559 4.201289 0.000000 5 H 3.742817 5.147438 4.308483 0.981429 0.000000 6 N 7.594264 7.069591 4.051954 4.793992 4.070874 7 N 5.583297 6.090388 4.039065 2.738809 1.908348 8 N 5.633984 6.222213 2.973367 2.936980 2.482547 9 N 2.563032 5.667522 5.354570 4.202376 5.167408 10 N 9.354039 11.796916 12.291478 11.747483 12.725825 11 C 6.834083 6.609754 4.506999 4.000123 3.129388 12 C 6.900522 6.809342 3.004756 4.229126 3.723807 13 C 4.674592 6.145113 2.759727 2.414633 2.475493 14 C 3.358139 4.912941 2.962567 1.379799 1.914663 15 C 3.713757 3.694823 2.420287 2.484863 2.962126 16 C 3.609922 2.337191 3.598844 2.812233 3.200942 17 C 4.723099 1.343758 3.984543 4.133019 4.414608 18 C 5.647545 2.403799 3.560262 5.049175 5.359319 19 C 5.833736 3.576019 2.341449 4.851906 5.129978 20 C 5.127006 4.059486 1.354090 3.792113 4.070926 21 C 2.870030 4.870017 3.257200 2.401625 3.216938 22 C 1.744075 5.042399 4.683383 2.908104 3.875464 23 C 1.715418 6.066054 7.076695 4.513200 5.439968 24 C 2.543861 6.208815 6.676365 4.944737 5.919691 25 C 3.990065 7.230944 7.726821 6.398929 7.376453 26 C 4.707681 8.088411 9.060839 7.371097 8.335032 27 C 6.081482 9.175487 10.102634 8.701450 9.671959 28 C 6.769285 9.493179 9.993178 9.168799 10.147386 29 C 6.299595 8.781252 8.806951 8.415836 9.384992 30 C 4.983983 7.639362 7.596130 7.032308 8.000878 31 C 8.199171 10.751758 11.249167 10.595034 11.573534 32 H 7.348290 6.912409 5.482017 4.582481 3.630801 33 H 7.406762 7.254802 2.722240 4.920159 4.568421 34 H 3.019177 2.587656 4.475188 2.443241 2.843272 35 H 6.281162 2.671027 4.491443 6.024807 6.383359 36 H 3.735242 5.614202 3.059773 3.328235 4.062798 37 H 2.445417 6.677275 8.111966 5.281757 6.153011 38 H 4.433727 8.079305 9.397831 7.232783 8.164397 39 H 6.778353 9.924078 11.115854 9.496596 10.454540 40 H 7.123288 9.269009 8.947981 9.028157 9.979500 41 H 4.916651 7.236165 6.673317 6.577425 7.518687 42 H 5.273184 6.493344 2.225467 3.351788 3.510927 43 H 4.671250 6.974159 3.801122 2.604143 2.692707 6 7 8 9 10 6 N 0.000000 7 N 2.248013 0.000000 8 N 2.184714 1.355045 0.000000 9 N 8.203095 6.632109 6.149796 0.000000 10 N 15.705672 14.236817 13.662648 7.611589 0.000000 11 C 1.353348 1.319255 2.091328 7.835345 15.436790 12 C 1.320467 2.198071 1.340242 7.204453 14.605867 13 C 3.609104 2.433000 1.453471 4.887522 12.314349 14 C 4.483812 2.893612 2.443245 3.775381 11.367996 15 C 4.973729 3.808325 3.319738 3.610781 10.982106 16 C 5.598490 4.308876 4.240090 4.036792 11.147630 17 C 6.196770 5.269643 5.174228 4.841890 11.402787 18 C 6.473635 5.938748 5.545183 5.117583 11.271572 19 C 5.719061 5.424920 4.767965 5.065894 11.466277 20 C 4.817256 4.333094 3.561515 4.532287 11.478507 21 C 5.799414 4.359384 3.772959 2.408609 9.944092 22 C 7.094004 5.404034 5.045802 1.298884 8.870308 23 C 9.186791 7.245331 7.168278 2.302646 7.767948 24 C 9.313276 7.570030 7.251209 1.377482 6.861084 25 C 10.645349 8.982951 8.577775 2.458128 5.386644 26 C 11.820538 10.043022 9.749082 3.742733 4.826587 27 C 13.056099 11.343003 10.980464 4.877923 3.505831 28 C 13.238768 11.694035 11.180874 5.071989 2.591290 29 C 12.208983 10.806043 10.183472 4.218890 3.507078 30 C 10.881372 9.434382 8.845412 2.834715 4.828404 31 C 14.598519 13.098789 12.548725 6.472263 1.157296 32 H 2.149722 2.100079 3.132684 8.594915 16.203794 33 H 2.148062 3.227109 2.129550 7.348707 14.523588 34 H 5.898600 4.286394 4.496438 4.124625 11.234658 35 H 7.513358 7.021727 6.627254 5.554623 11.027383 36 H 6.056931 4.903748 4.051035 2.561498 9.696751 37 H 10.038841 8.014671 8.054776 3.345520 7.736137 38 H 11.858800 9.957435 9.805556 4.102547 5.627213 39 H 13.963812 12.180344 11.886881 5.843136 3.487030 40 H 12.529738 11.280473 10.552522 4.847695 3.489291 41 H 10.106817 8.807577 8.111672 2.455020 5.645764 42 H 3.933494 3.308627 2.067834 4.952484 12.117112 43 H 4.151552 2.776034 2.082882 5.064475 12.355559 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481570 2.539515 0.000000 14 C 4.073113 3.611841 1.516146 0.000000 15 C 4.733878 4.148067 2.692262 1.562937 0.000000 16 C 5.135141 5.062123 3.899721 2.590178 1.481144 17 C 5.872471 5.755763 4.988564 3.820848 2.452480 18 C 6.445975 5.896973 5.303665 4.366383 2.817770 19 C 5.908137 4.979135 4.497947 3.874539 2.430357 20 C 4.961949 3.928553 3.172725 2.669641 1.471203 21 C 5.507244 4.805280 2.594817 1.469402 1.578182 22 C 6.626055 6.179782 3.870020 2.618383 2.687932 23 C 8.501375 8.398223 6.064186 4.790662 4.901812 24 C 8.810804 8.385168 6.021054 4.834202 4.745573 25 C 10.213968 9.657696 7.295418 6.185335 5.979733 26 C 11.294124 10.883532 8.491514 7.339749 7.191915 27 C 12.587298 12.073906 9.688256 8.585149 8.365834 28 C 12.907160 12.178608 9.851159 8.844089 8.516826 29 C 11.982228 11.104081 8.848063 7.919834 7.528112 30 C 10.617959 9.801137 7.522824 6.552133 6.201563 31 C 14.304244 13.514213 11.207065 10.236575 9.873014 32 H 1.080539 3.135848 4.464247 4.895164 5.516799 33 H 3.149714 1.079864 2.881287 4.052671 4.428837 34 H 5.197881 5.477830 4.174148 2.767338 2.220278 35 H 7.508631 6.946798 6.340830 5.367674 3.807697 36 H 5.982536 4.912234 2.752834 2.177885 2.208539 37 H 9.265329 9.315366 7.003049 5.730325 5.880403 38 H 11.217954 11.003350 8.610088 7.404862 7.362175 39 H 13.434894 13.014747 10.611779 9.482761 9.300200 40 H 12.413950 11.378923 9.217607 8.392248 7.928170 41 H 9.946818 8.985925 6.793100 5.917192 5.501577 42 H 4.147574 2.668006 1.085377 2.173688 2.899496 43 H 3.891530 3.182544 1.092930 2.117904 3.552950 16 17 18 19 20 16 C 0.000000 17 C 1.343815 0.000000 18 C 2.412353 1.448671 0.000000 19 C 2.762920 2.371409 1.345991 0.000000 20 C 2.438126 2.726700 2.349242 1.330664 0.000000 21 C 2.640137 3.738027 4.070909 3.647084 2.648007 22 C 3.122350 4.174374 4.697162 4.619458 3.883290 23 C 4.786422 5.661295 6.400914 6.680524 6.160026 24 C 4.871886 5.630041 6.068239 6.226989 5.782605 25 C 6.120942 6.706037 6.957278 7.135792 6.839341 26 C 7.175579 7.735659 8.097018 8.397042 8.133290 27 C 8.381126 8.840141 9.068464 9.364146 9.190292 28 C 8.675303 9.047358 9.053066 9.244668 9.144322 29 C 7.833009 8.191264 8.055064 8.121015 8.020861 30 C 6.529117 6.987576 6.948161 6.990267 6.790122 31 C 10.035953 10.336762 10.259021 10.452898 10.420888 32 H 5.687385 6.359259 7.059186 6.670032 5.821931 33 H 5.510061 6.106799 5.997057 4.905193 3.910696 34 H 1.081341 2.107534 3.396053 3.843995 3.427194 35 H 3.305270 2.186143 1.088392 2.159178 3.324177 36 H 3.479324 4.391617 4.388593 3.711549 2.720433 37 H 5.619743 6.443830 7.271045 7.652409 7.172082 38 H 7.214371 7.837268 8.380858 8.758614 8.443098 39 H 9.232115 9.685044 9.984272 10.345355 10.179473 40 H 8.333817 8.612612 8.299098 8.272564 8.239476 41 H 5.995289 6.440872 6.257900 6.153415 5.939310 42 H 4.300149 5.231669 5.250003 4.238035 2.939602 43 H 4.683391 5.874956 6.284235 5.527075 4.200895 21 22 23 24 25 21 C 0.000000 22 C 1.477190 0.000000 23 C 3.889852 2.424508 0.000000 24 C 3.615093 2.219673 1.365123 0.000000 25 C 4.863231 3.588047 2.539517 1.474583 0.000000 26 C 6.102281 4.727507 3.025398 2.507893 1.399225 27 C 7.282091 5.975557 4.407744 3.777148 2.419864 28 C 7.445987 6.306974 5.213007 4.269811 2.795355 29 C 6.476025 5.511433 4.953682 3.761894 2.419780 30 C 5.117684 4.127329 3.772644 2.484007 1.398415 31 C 8.821700 7.723152 6.623441 5.703792 4.229348 32 H 6.339417 7.346239 9.049086 9.481687 10.915842 33 H 5.013976 6.460657 8.788144 8.611671 9.788431 34 H 2.959815 3.087389 4.335651 4.719369 6.057906 35 H 4.902880 5.341512 6.808162 6.390368 7.098555 36 H 1.084792 2.123920 4.473740 3.903945 4.933826 37 H 4.931774 3.482864 1.079507 2.208210 2.944529 38 H 6.306953 4.853242 2.726014 2.737171 2.160113 39 H 8.228198 6.870245 5.066922 4.650963 3.402262 40 H 6.929399 6.143008 5.894714 4.629054 3.402260 41 H 4.453925 3.723200 4.037278 2.672285 2.142759 42 H 2.761036 4.149895 6.478329 6.206943 7.348918 43 H 3.054131 4.067509 6.032081 6.075832 7.344606 26 27 28 29 30 26 C 0.000000 27 C 1.383339 0.000000 28 C 2.406467 1.398293 0.000000 29 C 2.782520 2.420000 1.397268 0.000000 30 C 2.408408 2.782854 2.406642 1.384333 0.000000 31 C 3.717423 2.452752 1.433994 2.453196 3.718594 32 H 11.929731 13.252129 13.650068 12.782818 11.407687 33 H 11.075055 12.195354 12.177643 11.026896 9.779347 34 H 6.970387 8.247876 8.712385 8.009504 6.686879 35 H 8.176067 9.034114 8.949103 7.980905 6.999938 36 H 6.263888 7.321991 7.297416 6.198351 4.910013 37 H 2.913361 4.249095 5.290660 5.314639 4.315488 38 H 1.083781 2.128894 3.382316 3.866227 3.396870 39 H 2.144891 1.083760 2.154361 3.401625 3.866608 40 H 3.866393 3.401743 2.153290 1.083879 2.145953 41 H 3.386115 3.865361 3.391150 2.144571 1.082562 42 H 8.627441 9.734503 9.742628 8.636873 7.372383 43 H 8.467142 9.670644 9.895538 8.961138 7.650096 31 32 33 34 35 31 C 0.000000 32 H 15.061638 0.000000 33 H 13.464645 4.164834 0.000000 34 H 10.103807 5.615594 6.074745 0.000000 35 H 10.069656 8.091332 6.991455 4.187325 0.000000 36 H 8.611355 6.910728 4.891098 3.968780 5.152478 37 H 6.630378 9.733315 9.760808 5.042912 7.622961 38 H 4.579771 11.774837 11.295315 6.849492 8.513313 39 H 2.672711 14.057042 13.177158 9.019272 9.926517 40 H 2.673501 13.263122 11.201290 8.629353 8.168019 41 H 4.595031 10.788442 8.889904 6.299408 6.357901 42 H 11.044518 5.197636 2.576503 4.785646 6.232541 43 H 11.249575 4.794949 3.549892 4.771941 7.304267 36 37 38 39 40 36 H 0.000000 37 H 5.544813 0.000000 38 H 6.627410 2.245264 0.000000 39 H 8.325627 4.696613 2.451945 0.000000 40 H 6.507506 6.336419 4.950078 4.296195 0.000000 41 H 4.091562 4.787949 4.288783 4.949120 2.476847 42 H 2.499546 7.481323 8.877229 10.710867 8.884088 43 H 3.188548 6.905821 8.530224 10.553926 9.376645 41 42 43 41 H 0.000000 42 H 6.535149 0.000000 43 H 6.996758 1.775983 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193641 0.0637191 0.0615729 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8187287571 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000188 -0.000238 0.000144 Rot= 1.000000 0.000005 -0.000006 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36122700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1684 176. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2476 2419. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512374 A.U. after 6 cycles NFock= 6 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 0.000001272 -0.000006527 0.000004973 2 9 0.000016625 0.000011288 0.000003710 3 9 0.000015682 0.000003959 -0.000006358 4 8 0.000004584 -0.000008490 -0.000010814 5 1 -0.000004969 0.000002471 0.000003480 6 7 0.000009674 0.000001652 0.000012961 7 7 -0.000002842 0.000002495 -0.000007219 8 7 -0.000001936 0.000007402 0.000016714 9 7 0.000002647 0.000002315 -0.000001526 10 7 -0.000015070 0.000026047 0.000054169 11 6 -0.000004093 -0.000008097 -0.000003359 12 6 -0.000001783 0.000000093 -0.000023977 13 6 0.000017584 -0.000002493 -0.000004504 14 6 -0.000022196 0.000009625 0.000013840 15 6 0.000019284 -0.000010521 -0.000021085 16 6 0.000002030 0.000007855 0.000001708 17 6 -0.000023395 -0.000020897 -0.000006612 18 6 0.000009327 0.000015666 0.000003480 19 6 0.000007470 -0.000002519 0.000001120 20 6 -0.000025637 -0.000006594 0.000009143 21 6 0.000005573 0.000006237 0.000007701 22 6 -0.000002462 0.000007191 -0.000002649 23 6 -0.000004658 -0.000002980 -0.000006722 24 6 -0.000000374 -0.000003521 0.000003740 25 6 -0.000000836 -0.000005286 -0.000001351 26 6 -0.000004335 -0.000002325 -0.000000278 27 6 -0.000003162 -0.000004385 0.000002739 28 6 0.000000995 0.000004778 -0.000000616 29 6 0.000002400 0.000001782 -0.000004477 30 6 0.000003333 0.000008501 0.000006203 31 6 0.000013591 -0.000031320 -0.000056574 32 1 -0.000000449 -0.000000928 0.000002021 33 1 -0.000001182 -0.000002033 0.000005721 34 1 0.000001013 0.000000810 -0.000000600 35 1 -0.000001082 -0.000002374 -0.000000023 36 1 -0.000002956 -0.000002771 0.000003105 37 1 -0.000000772 0.000003673 0.000001177 38 1 -0.000002690 0.000003282 -0.000000088 39 1 -0.000000886 0.000000468 -0.000001793 40 1 0.000000360 -0.000000985 -0.000000112 41 1 -0.000000862 -0.000001803 0.000000842 42 1 -0.000000430 -0.000001560 0.000001790 43 1 -0.000004388 0.000000820 0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056574 RMS 0.000011011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061954 RMS 0.000005207 Search for a local minimum. Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.14D-08 DEPred=-1.93D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.25D-03 DXMaxT set to 2.44D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00115 0.00302 0.00687 0.01063 0.01155 Eigenvalues --- 0.01448 0.01513 0.01652 0.01727 0.01803 Eigenvalues --- 0.01846 0.01860 0.02025 0.02082 0.02118 Eigenvalues --- 0.02120 0.02158 0.02171 0.02177 0.02206 Eigenvalues --- 0.02209 0.02227 0.02235 0.02239 0.02363 Eigenvalues --- 0.02395 0.02479 0.02521 0.02538 0.02543 Eigenvalues --- 0.02658 0.03008 0.03483 0.03985 0.04656 Eigenvalues --- 0.05255 0.05578 0.05791 0.06573 0.06737 Eigenvalues --- 0.08494 0.09083 0.09251 0.11105 0.12888 Eigenvalues --- 0.13417 0.15556 0.15848 0.15980 0.15994 Eigenvalues --- 0.16000 0.16001 0.16008 0.16072 0.16204 Eigenvalues --- 0.16619 0.17660 0.17846 0.20398 0.21107 Eigenvalues --- 0.22029 0.22808 0.22933 0.23280 0.23501 Eigenvalues --- 0.23862 0.24183 0.24252 0.24677 0.24980 Eigenvalues --- 0.24996 0.25076 0.25809 0.25920 0.28074 Eigenvalues --- 0.29216 0.30324 0.31002 0.31480 0.32675 Eigenvalues --- 0.33270 0.33379 0.34387 0.34986 0.35009 Eigenvalues --- 0.35237 0.35306 0.35351 0.35421 0.35472 Eigenvalues --- 0.35476 0.35571 0.35685 0.35814 0.35962 Eigenvalues --- 0.35974 0.36350 0.36513 0.40426 0.42176 Eigenvalues --- 0.42440 0.42790 0.45466 0.46024 0.46268 Eigenvalues --- 0.46895 0.47319 0.48115 0.49446 0.49610 Eigenvalues --- 0.50070 0.50885 0.51870 0.52385 0.53981 Eigenvalues --- 0.54968 0.56154 0.57860 0.58995 0.61673 Eigenvalues --- 0.65015 0.65770 1.53245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.83125522D-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: 1.92567 -0.89792 -0.02775 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00076394 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29582 0.00001 -0.00002 0.00002 -0.00001 3.29582 R2 3.24167 -0.00000 0.00001 -0.00001 0.00001 3.24168 R3 2.53933 -0.00002 -0.00001 -0.00002 -0.00003 2.53931 R4 2.55886 0.00002 0.00001 0.00002 0.00003 2.55889 R5 1.85463 -0.00001 0.00003 -0.00000 0.00003 1.85466 R6 2.60744 0.00001 -0.00003 0.00002 -0.00002 2.60742 R7 2.55746 0.00000 -0.00003 0.00000 -0.00002 2.55744 R8 2.49532 -0.00001 -0.00002 -0.00001 -0.00003 2.49529 R9 2.56066 0.00000 0.00001 0.00000 0.00002 2.56068 R10 2.49303 -0.00000 0.00001 -0.00000 0.00001 2.49304 R11 2.53269 0.00001 0.00002 0.00001 0.00003 2.53272 R12 2.74666 -0.00000 -0.00000 0.00001 0.00001 2.74667 R13 2.45453 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60306 0.00000 0.00000 0.00000 0.00001 2.60307 R15 2.18697 0.00006 -0.00001 0.00002 0.00002 2.18699 R16 2.04192 -0.00000 -0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04064 R18 2.86510 0.00001 0.00001 0.00002 0.00004 2.86514 R19 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R20 2.06534 -0.00000 -0.00000 -0.00001 -0.00001 2.06533 R21 2.95352 -0.00001 0.00002 -0.00006 -0.00004 2.95349 R22 2.77677 0.00000 0.00000 0.00001 0.00001 2.77678 R23 2.79896 -0.00000 0.00001 0.00001 0.00002 2.79897 R24 2.78017 -0.00001 -0.00002 -0.00000 -0.00002 2.78015 R25 2.98233 0.00001 0.00000 0.00003 0.00003 2.98236 R26 2.53944 0.00000 0.00001 -0.00000 0.00001 2.53945 R27 2.04344 -0.00000 -0.00001 0.00000 -0.00000 2.04343 R28 2.73759 0.00001 -0.00001 0.00002 0.00001 2.73761 R29 2.54355 -0.00000 0.00000 -0.00001 -0.00001 2.54355 R30 2.05676 -0.00000 0.00000 -0.00000 0.00000 2.05677 R31 2.51459 -0.00001 0.00001 -0.00001 -0.00000 2.51459 R32 2.79148 0.00000 -0.00000 -0.00000 -0.00000 2.79148 R33 2.04996 -0.00000 -0.00000 -0.00000 -0.00001 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03997 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00001 2.64416 R38 2.64262 0.00001 0.00001 0.00001 0.00002 2.64264 R39 2.61413 -0.00000 -0.00002 -0.00000 -0.00002 2.61411 R40 2.04805 -0.00000 0.00000 -0.00000 -0.00000 2.04805 R41 2.64239 0.00000 0.00001 0.00000 0.00001 2.64240 R42 2.04801 -0.00000 0.00000 -0.00000 0.00000 2.04801 R43 2.64045 0.00000 -0.00000 0.00000 0.00000 2.64045 R44 2.70986 -0.00000 0.00000 -0.00000 -0.00000 2.70985 R45 2.61601 -0.00000 -0.00001 -0.00001 -0.00002 2.61599 R46 2.04824 -0.00000 0.00001 -0.00000 0.00001 2.04824 R47 2.04575 -0.00000 -0.00000 -0.00000 -0.00001 2.04574 A1 1.55304 0.00000 0.00002 -0.00000 0.00002 1.55306 A2 1.87022 -0.00000 -0.00000 0.00001 0.00001 1.87023 A3 1.79658 0.00000 0.00002 -0.00000 0.00002 1.79660 A4 1.79562 0.00001 -0.00001 0.00002 0.00001 1.79564 A5 1.90725 -0.00001 0.00000 -0.00003 -0.00003 1.90722 A6 2.09476 -0.00000 -0.00001 0.00001 -0.00001 2.09475 A7 2.28105 0.00001 0.00001 0.00002 0.00003 2.28109 A8 1.95534 -0.00000 0.00000 -0.00000 0.00000 1.95535 A9 1.99864 -0.00000 0.00001 -0.00001 -0.00001 1.99863 A10 2.15874 0.00000 0.00001 0.00001 0.00002 2.15877 A11 2.12580 0.00000 -0.00002 0.00000 -0.00002 2.12578 A12 1.92664 0.00000 -0.00001 0.00002 0.00001 1.92665 A13 2.21137 0.00000 -0.00001 0.00002 0.00000 2.21138 A14 2.14516 -0.00001 0.00002 -0.00003 -0.00001 2.14515 A15 1.93215 -0.00001 0.00002 0.00001 0.00002 1.93217 A16 1.88840 0.00000 -0.00001 0.00001 -0.00000 1.88840 A17 1.90140 0.00000 0.00000 0.00001 0.00001 1.90141 A18 1.95978 0.00000 0.00000 -0.00000 0.00000 1.95979 A19 1.87489 -0.00000 -0.00001 -0.00002 -0.00004 1.87485 A20 1.90650 -0.00000 -0.00000 -0.00000 -0.00000 1.90650 A21 1.97043 -0.00000 0.00003 -0.00001 0.00002 1.97045 A22 2.00844 0.00000 -0.00000 -0.00001 -0.00002 2.00843 A23 2.00471 0.00000 -0.00000 0.00002 0.00001 2.00472 A24 2.12815 -0.00000 -0.00002 0.00001 -0.00001 2.12814 A25 2.10672 -0.00000 -0.00002 -0.00001 -0.00003 2.10670 A26 2.03491 -0.00000 -0.00001 0.00002 0.00001 2.03492 A27 2.15067 0.00000 0.00000 0.00006 0.00007 2.15074 A28 1.94332 -0.00000 0.00001 -0.00002 -0.00001 1.94331 A29 2.08169 0.00000 -0.00001 -0.00003 -0.00003 2.08165 A30 2.10313 -0.00000 0.00000 -0.00003 -0.00002 2.10310 A31 2.10156 0.00000 -0.00002 0.00001 -0.00001 2.10155 A32 2.08180 -0.00000 0.00001 -0.00001 -0.00000 2.08180 A33 2.09974 -0.00000 0.00001 0.00000 0.00001 2.09976 A34 2.10890 0.00001 0.00001 0.00002 0.00003 2.10893 A35 2.07295 -0.00000 -0.00003 -0.00000 -0.00004 2.07291 A36 2.08499 -0.00001 0.00003 -0.00002 0.00001 2.08500 A37 2.02563 0.00000 0.00001 -0.00001 -0.00000 2.02563 A38 2.06507 -0.00000 -0.00002 -0.00001 -0.00003 2.06504 A39 2.17552 0.00000 0.00001 0.00002 0.00004 2.17555 A40 2.14197 -0.00000 -0.00001 0.00001 -0.00000 2.14197 A41 2.05644 -0.00000 -0.00000 0.00002 0.00002 2.05646 A42 2.11903 -0.00000 -0.00001 -0.00001 -0.00001 2.11901 A43 2.09849 0.00000 0.00000 -0.00001 -0.00001 2.09848 A44 2.18862 0.00000 -0.00002 0.00001 -0.00001 2.18862 A45 2.02798 0.00000 0.00000 0.00002 0.00002 2.02801 A46 2.15004 0.00000 0.00003 -0.00001 0.00002 2.15006 A47 1.93205 0.00000 0.00002 0.00002 0.00004 1.93209 A48 1.93853 -0.00000 -0.00002 -0.00001 -0.00003 1.93850 A49 1.98906 -0.00000 -0.00001 -0.00000 -0.00001 1.98905 A50 2.19541 0.00000 -0.00000 0.00001 0.00001 2.19541 A51 2.09846 -0.00000 0.00001 -0.00001 0.00000 2.09847 A52 1.93425 0.00000 -0.00002 0.00001 -0.00002 1.93423 A53 2.10072 0.00000 0.00002 0.00001 0.00003 2.10075 A54 2.24820 -0.00000 0.00001 -0.00002 -0.00001 2.24819 A55 1.99302 0.00000 0.00001 -0.00000 0.00001 1.99303 A56 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A57 2.21293 -0.00000 -0.00001 0.00000 -0.00001 2.21292 A58 2.12091 -0.00000 -0.00001 -0.00000 -0.00001 2.12091 A59 2.08832 -0.00000 0.00000 -0.00000 -0.00000 2.08831 A60 2.07396 0.00000 0.00000 0.00000 0.00001 2.07396 A61 2.10898 -0.00000 -0.00000 -0.00000 -0.00000 2.10897 A62 2.10096 0.00000 -0.00000 0.00000 0.00000 2.10096 A63 2.07324 -0.00000 0.00001 -0.00000 0.00000 2.07325 A64 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 0.00000 0.00000 -0.00000 0.00000 2.09948 A66 2.09291 0.00000 -0.00001 0.00001 -0.00000 2.09291 A67 2.09293 0.00000 -0.00000 0.00001 0.00000 2.09293 A68 2.09419 -0.00000 -0.00000 -0.00001 -0.00001 2.09418 A69 2.09607 0.00000 0.00000 -0.00000 0.00000 2.09607 A70 2.09109 -0.00000 0.00001 -0.00001 0.00000 2.09109 A71 2.09250 0.00000 -0.00001 0.00000 -0.00000 2.09250 A72 2.09959 0.00000 -0.00000 0.00000 0.00000 2.09959 A73 2.10863 -0.00000 -0.00001 0.00000 -0.00001 2.10862 A74 2.07544 -0.00000 -0.00000 -0.00000 -0.00001 2.07544 A75 2.09912 0.00000 0.00001 0.00000 0.00001 2.09913 A76 3.14115 0.00001 0.00000 0.00004 0.00004 3.14118 A77 3.14196 -0.00000 -0.00004 0.00000 -0.00004 3.14192 D1 0.01014 0.00000 -0.00011 0.00019 0.00008 0.01021 D2 3.12729 0.00000 -0.00007 0.00012 0.00005 3.12734 D3 -0.00894 -0.00000 0.00012 -0.00020 -0.00007 -0.00901 D4 3.13775 -0.00000 0.00015 -0.00006 0.00008 3.13783 D5 -0.81006 -0.00000 0.00020 -0.00008 0.00011 -0.80995 D6 1.74265 -0.00001 0.00021 -0.00011 0.00010 1.74275 D7 2.96387 0.00000 0.00020 -0.00008 0.00012 2.96399 D8 -0.00841 -0.00000 0.00014 -0.00017 -0.00003 -0.00844 D9 3.13376 -0.00000 0.00004 -0.00005 -0.00002 3.13374 D10 0.00820 0.00000 -0.00017 0.00023 0.00006 0.00826 D11 -3.12907 0.00000 -0.00005 0.00002 -0.00003 -3.12910 D12 0.00038 0.00000 -0.00005 0.00011 0.00005 0.00043 D13 3.12673 0.00000 -0.00019 0.00016 -0.00004 3.12669 D14 0.00508 -0.00000 -0.00006 0.00004 -0.00002 0.00507 D15 -3.13707 -0.00000 0.00005 -0.00007 -0.00003 -3.13710 D16 -0.00571 -0.00000 0.00015 -0.00022 -0.00007 -0.00578 D17 3.13176 -0.00000 0.00003 -0.00002 0.00001 3.13177 D18 -3.12989 -0.00001 0.00031 -0.00028 0.00003 -3.12986 D19 0.00757 -0.00000 0.00019 -0.00008 0.00011 0.00769 D20 -0.87619 0.00000 -0.00013 0.00010 -0.00004 -0.87622 D21 -3.03057 0.00000 -0.00014 0.00009 -0.00006 -3.03062 D22 1.18179 -0.00000 -0.00014 0.00008 -0.00006 1.18173 D23 2.24643 0.00000 -0.00031 0.00016 -0.00015 2.24628 D24 0.09204 0.00000 -0.00032 0.00015 -0.00017 0.09188 D25 -1.97878 -0.00000 -0.00031 0.00014 -0.00017 -1.97895 D26 -0.00836 -0.00000 0.00007 -0.00013 -0.00006 -0.00842 D27 -3.12700 -0.00000 0.00003 -0.00007 -0.00004 -3.12704 D28 0.00122 -0.00000 0.00003 -0.00002 0.00000 0.00123 D29 -3.13983 0.00000 -0.00006 0.00003 -0.00003 -3.13986 D30 1.14517 -0.00000 -0.00008 0.00000 -0.00008 1.14509 D31 -1.36190 0.00000 -0.00010 0.00004 -0.00006 -1.36196 D32 -2.66990 -0.00000 -0.00008 0.00001 -0.00007 -2.66997 D33 -3.02538 -0.00000 -0.00008 0.00002 -0.00006 -3.02544 D34 0.75074 0.00000 -0.00010 0.00006 -0.00005 0.75069 D35 -0.55726 -0.00000 -0.00008 0.00003 -0.00005 -0.55732 D36 -0.92893 -0.00000 -0.00009 0.00000 -0.00009 -0.92902 D37 2.84719 0.00000 -0.00011 0.00004 -0.00007 2.84712 D38 1.53919 -0.00000 -0.00008 0.00001 -0.00008 1.53911 D39 -0.04230 0.00000 0.00000 0.00007 0.00007 -0.04222 D40 -2.56486 0.00000 -0.00001 -0.00003 -0.00004 -2.56490 D41 2.45215 -0.00000 0.00003 0.00004 0.00007 2.45222 D42 -0.07041 -0.00000 0.00002 -0.00007 -0.00004 -0.07045 D43 0.09857 -0.00000 0.00005 -0.00002 0.00003 0.09860 D44 2.66870 -0.00000 -0.00002 0.00001 -0.00001 2.66869 D45 -2.35729 -0.00000 0.00003 -0.00001 0.00002 -2.35727 D46 0.21285 0.00000 -0.00004 0.00002 -0.00002 0.21283 D47 -2.86595 -0.00000 -0.00003 -0.00016 -0.00019 -2.86614 D48 0.28960 -0.00000 -0.00000 -0.00013 -0.00014 0.28947 D49 -0.27254 0.00000 -0.00002 -0.00004 -0.00006 -0.27260 D50 2.88302 0.00000 0.00000 -0.00002 -0.00001 2.88300 D51 2.30244 -0.00000 -0.00002 -0.00017 -0.00019 2.30225 D52 -0.82519 -0.00000 0.00001 -0.00014 -0.00014 -0.82533 D53 0.05811 0.00000 0.00010 0.00014 0.00024 0.05835 D54 3.05621 0.00000 0.00006 0.00017 0.00024 3.05644 D55 -2.49262 0.00000 0.00010 0.00003 0.00013 -2.49249 D56 0.50547 0.00000 0.00006 0.00007 0.00013 0.50560 D57 1.22349 0.00000 0.00010 0.00016 0.00026 1.22375 D58 -2.06160 0.00000 0.00006 0.00019 0.00025 -2.06135 D59 -0.20622 0.00000 0.00002 0.00004 0.00006 -0.20615 D60 -2.56135 0.00000 -0.00001 0.00005 0.00004 -2.56131 D61 2.31634 -0.00000 0.00003 -0.00009 -0.00007 2.31627 D62 -0.03879 -0.00000 -0.00000 -0.00009 -0.00009 -0.03889 D63 3.13515 0.00000 -0.00000 0.00003 0.00003 3.13517 D64 -0.20206 -0.00000 0.00004 -0.00001 0.00004 -0.20202 D65 -0.02055 0.00000 -0.00003 0.00001 -0.00002 -0.02058 D66 2.92543 -0.00000 0.00002 -0.00003 -0.00001 2.92542 D67 -2.83996 0.00000 -0.00005 0.00000 -0.00004 -2.84000 D68 0.48922 -0.00000 -0.00009 0.00002 -0.00007 0.48915 D69 0.49320 0.00000 -0.00010 0.00004 -0.00006 0.49314 D70 -2.46080 -0.00000 -0.00014 0.00005 -0.00008 -2.46088 D71 -0.26545 -0.00000 0.00014 -0.00002 0.00012 -0.26534 D72 2.67522 -0.00000 0.00018 -0.00004 0.00014 2.67536 D73 2.74870 0.00000 -0.00016 0.00000 -0.00016 2.74854 D74 -0.24416 -0.00000 -0.00012 -0.00004 -0.00016 -0.24432 D75 -0.10618 0.00000 -0.00028 0.00000 -0.00027 -0.10646 D76 3.00956 0.00000 -0.00023 -0.00007 -0.00030 3.00926 D77 1.22971 -0.00000 -0.00026 -0.00004 -0.00030 1.22941 D78 -1.93774 -0.00000 -0.00021 -0.00011 -0.00032 -1.93806 D79 -2.70083 -0.00000 -0.00022 -0.00003 -0.00025 -2.70108 D80 0.41492 -0.00000 -0.00017 -0.00010 -0.00027 0.41464 D81 0.00643 0.00000 -0.00011 0.00017 0.00006 0.00649 D82 -3.13575 0.00000 -0.00001 0.00010 0.00009 -3.13566 D83 -3.14081 -0.00000 -0.00014 0.00002 -0.00011 -3.14092 D84 0.00020 -0.00000 -0.00004 -0.00004 -0.00008 0.00012 D85 -3.12091 -0.00000 -0.00084 -0.00017 -0.00101 -3.12191 D86 0.02075 -0.00000 -0.00084 -0.00017 -0.00101 0.01974 D87 0.02130 -0.00000 -0.00094 -0.00010 -0.00104 0.02026 D88 -3.12022 -0.00000 -0.00095 -0.00010 -0.00105 -3.12127 D89 -3.14057 -0.00000 -0.00006 -0.00001 -0.00006 -3.14063 D90 0.00242 -0.00000 -0.00012 -0.00002 -0.00013 0.00229 D91 0.00095 -0.00000 -0.00005 -0.00001 -0.00006 0.00090 D92 -3.13924 -0.00000 -0.00011 -0.00002 -0.00013 -3.13936 D93 3.14101 0.00000 0.00005 0.00000 0.00005 3.14106 D94 -0.00032 0.00000 0.00005 0.00000 0.00005 -0.00027 D95 -0.00052 0.00000 0.00004 0.00000 0.00005 -0.00047 D96 3.14134 0.00000 0.00004 0.00000 0.00004 3.14139 D97 -0.00073 0.00000 0.00002 0.00000 0.00003 -0.00070 D98 -3.14154 -0.00000 -0.00000 -0.00000 -0.00001 -3.14155 D99 3.13948 0.00000 0.00008 0.00001 0.00010 3.13958 D100 -0.00133 0.00000 0.00005 0.00001 0.00006 -0.00127 D101 0.00006 0.00000 0.00001 0.00000 0.00001 0.00007 D102 -3.14099 -0.00000 0.00000 -0.00000 0.00000 -3.14099 D103 3.14088 0.00000 0.00004 0.00001 0.00005 3.14092 D104 -0.00018 0.00000 0.00003 0.00000 0.00004 -0.00014 D105 0.00037 -0.00000 -0.00002 -0.00000 -0.00002 0.00035 D106 3.14157 -0.00000 -0.00002 -0.00000 -0.00002 3.14155 D107 3.14142 -0.00000 -0.00001 -0.00000 -0.00001 3.14141 D108 -0.00057 0.00000 -0.00001 0.00000 -0.00001 -0.00057 D109 -0.00014 -0.00000 -0.00001 0.00000 -0.00001 -0.00014 D110 3.14118 0.00000 -0.00001 0.00000 -0.00000 3.14118 D111 -3.14133 -0.00000 -0.00001 -0.00000 -0.00001 -3.14135 D112 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000062 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004360 0.000006 NO RMS Displacement 0.000764 0.000004 NO Predicted change in Energy=-1.415290D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.703990 5.287767 7.303319 2 9 0 -1.132666 7.893171 3.765781 3 9 0 3.824106 9.715544 3.920802 4 8 0 3.135833 5.682723 4.876746 5 1 0 3.383096 5.429841 3.961244 6 7 0 5.343509 7.383492 0.976024 7 7 0 4.519043 5.986639 2.532482 8 7 0 5.005866 7.108102 3.116857 9 7 0 2.010295 7.549418 8.469590 10 7 0 -0.423394 9.362527 15.449995 11 6 0 4.741768 6.202715 1.250238 12 6 0 5.487376 7.926531 2.171016 13 6 0 4.928968 7.268450 4.559412 14 6 0 3.522345 6.995233 5.054915 15 6 0 2.376411 8.048393 4.912084 16 6 0 1.037798 7.526908 4.551557 17 6 0 0.082326 8.358189 4.102231 18 6 0 0.276228 9.789948 4.207769 19 6 0 1.552539 10.216906 4.187284 20 6 0 2.587134 9.400963 4.373058 21 6 0 3.025392 7.623844 6.286600 22 6 0 2.275211 6.934786 7.356420 23 6 0 1.066253 5.490238 8.882865 24 6 0 1.322161 6.746341 9.352204 25 6 0 0.939879 7.292557 10.667463 26 6 0 0.260794 6.515913 11.612718 27 6 0 -0.092028 7.043130 12.842010 28 6 0 0.232637 8.368174 13.148754 29 6 0 0.911307 9.153769 12.213551 30 6 0 1.259139 8.616219 10.986195 31 6 0 -0.130443 8.918717 14.422101 32 1 0 4.460281 5.483694 0.494371 33 1 0 5.921286 8.889875 2.394156 34 1 0 0.833014 6.471339 4.666148 35 1 0 -0.579091 10.408643 4.472806 36 1 0 3.629384 8.429342 6.690499 37 1 0 0.549102 4.677960 9.370811 38 1 0 0.002748 5.486527 11.392817 39 1 0 -0.617873 6.433628 13.567636 40 1 0 1.162738 10.180831 12.451727 41 1 0 1.784696 9.218272 10.255950 42 1 0 5.265514 8.270054 4.807535 43 1 0 5.590330 6.538687 5.033261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229620 0.000000 3 F 5.961671 5.283433 0.000000 4 O 2.845069 4.933600 4.201333 0.000000 5 H 3.742866 5.147651 4.308524 0.981444 0.000000 6 N 7.594262 7.069891 4.052008 4.793963 4.070812 7 N 5.583352 6.090789 4.039196 2.738833 1.908339 8 N 5.634045 6.222460 2.973489 2.936995 2.482526 9 N 2.563021 5.667644 5.354763 4.202370 5.167434 10 N 9.354024 11.797581 12.291793 11.747452 12.725832 11 C 6.834106 6.610187 4.507104 4.000122 3.129357 12 C 6.900552 6.809504 3.004794 4.229114 3.723757 13 C 4.674678 6.145204 2.759858 2.414656 2.475481 14 C 3.358150 4.912972 2.962662 1.379789 1.914670 15 C 3.713651 3.694824 2.420301 2.484827 2.962149 16 C 3.609676 2.337200 3.598818 2.812209 3.201029 17 C 4.722737 1.343743 3.984501 4.133025 4.414769 18 C 5.647174 2.403767 3.560242 5.049175 5.359472 19 C 5.833440 3.575994 2.341451 4.851907 5.130110 20 C 5.126866 4.059450 1.354104 3.792108 4.070990 21 C 2.870031 4.869960 3.257323 2.401632 3.216968 22 C 1.744071 5.042303 4.683500 2.908112 3.875499 23 C 1.715421 6.065796 7.076796 4.513225 5.440015 24 C 2.543848 6.208826 6.676528 4.944736 5.919720 25 C 3.990052 7.231141 7.727035 6.398921 7.376476 26 C 4.707662 8.087830 9.060928 7.371117 8.335069 27 C 6.081454 9.175153 10.102765 8.701449 9.671980 28 C 6.769262 9.493675 9.993456 9.168768 10.147391 29 C 6.299579 8.782468 8.807365 8.415782 9.384986 30 C 4.983981 7.640543 7.596535 7.032264 8.000884 31 C 8.199146 10.752364 11.249474 10.594999 11.573536 32 H 7.348285 6.912942 5.482126 4.582465 3.630762 33 H 7.406797 7.254861 2.722231 4.920145 4.568370 34 H 3.018959 2.587695 4.475158 2.443203 2.843330 35 H 6.280736 2.670941 4.491463 6.024795 6.383502 36 H 3.735262 5.614140 3.059977 3.328244 4.062819 37 H 2.445436 6.676997 8.112060 5.281794 6.153070 38 H 4.433704 8.077920 9.397786 7.232835 8.164450 39 H 6.778327 9.923287 11.115915 9.496617 10.454574 40 H 7.123281 9.270810 8.948523 9.028090 9.979489 41 H 4.916647 7.238038 6.673873 6.577348 7.518672 42 H 5.273275 6.493381 2.225622 3.351808 3.510914 43 H 4.671359 6.974224 3.801254 2.604175 2.692702 6 7 8 9 10 6 N 0.000000 7 N 2.248000 0.000000 8 N 2.184721 1.355054 0.000000 9 N 8.203132 6.632145 6.149793 0.000000 10 N 15.705718 14.236799 13.662562 7.611587 0.000000 11 C 1.353336 1.319259 2.091349 7.835407 15.436852 12 C 1.320452 2.198069 1.340258 7.204467 14.605840 13 C 3.609120 2.433006 1.453475 4.887442 12.314128 14 C 4.483830 2.893672 2.443286 3.775370 11.367964 15 C 4.973765 3.808439 3.319792 3.610936 10.982414 16 C 5.598585 4.309079 4.240204 4.036984 11.148117 17 C 6.197036 5.269992 5.174449 4.842004 11.403341 18 C 6.473990 5.939126 5.545436 5.117625 11.272081 19 C 5.719430 5.425281 4.768222 5.065884 11.466601 20 C 4.817430 4.333313 3.561673 4.532388 11.478819 21 C 5.799453 4.359453 3.773001 2.408611 9.944091 22 C 7.094029 5.404086 5.045831 1.298884 8.870307 23 C 9.186809 7.245380 7.168325 2.302658 7.767938 24 C 9.313302 7.570060 7.251214 1.377486 6.861082 25 C 10.645385 8.982970 8.577758 2.458132 5.386640 26 C 11.820573 10.043082 9.749157 3.742745 4.826595 27 C 13.056130 11.343038 10.980499 4.877924 3.505851 28 C 13.238806 11.694025 11.180808 5.071983 2.591297 29 C 12.209026 10.805997 10.183320 4.218881 3.507075 30 C 10.881416 9.434348 8.845273 2.834713 4.828396 31 C 14.598563 13.098772 12.548647 6.472258 1.157304 32 H 2.149724 2.100073 3.132698 8.594985 16.203898 33 H 2.148049 3.227104 2.129555 7.348713 14.523543 34 H 5.898610 4.286522 4.496494 4.124853 11.235163 35 H 7.513736 7.022105 6.627512 5.554671 11.028022 36 H 6.057000 4.903815 4.051086 2.561421 9.696628 37 H 10.038859 8.014725 8.054830 3.345528 7.736109 38 H 11.858827 9.957538 9.805724 4.102563 5.627225 39 H 13.963846 12.180407 11.886974 5.843144 3.487054 40 H 12.529793 11.280401 10.552303 4.847690 3.489276 41 H 10.106859 8.807501 8.111437 2.455005 5.645757 42 H 3.933516 3.308636 2.067835 4.952416 12.116894 43 H 4.151600 2.776024 2.082891 5.064246 12.355051 11 12 13 14 15 11 C 0.000000 12 C 2.091722 0.000000 13 C 3.481589 2.539552 0.000000 14 C 4.073162 3.611860 1.516166 0.000000 15 C 4.733979 4.148061 2.692255 1.562917 0.000000 16 C 5.135328 5.062155 3.899753 2.590178 1.481152 17 C 5.872847 5.755909 4.988636 3.820862 2.452481 18 C 6.446416 5.897181 5.303734 4.366390 2.817773 19 C 5.908566 4.979367 4.498016 3.874545 2.430340 20 C 4.962181 3.928656 3.172779 2.669660 1.471190 21 C 5.507313 4.805311 2.594819 1.469408 1.578199 22 C 6.626107 6.179804 3.870015 2.618382 2.687962 23 C 8.501413 8.398260 6.064228 4.790679 4.901813 24 C 8.810851 8.385185 6.021006 4.834196 4.745676 25 C 10.214022 9.657705 7.295321 6.185324 5.979908 26 C 11.294167 10.883600 8.491601 7.339771 7.191858 27 C 12.587337 12.073950 9.688272 8.585152 8.365851 28 C 12.907214 12.178591 9.850976 8.844059 8.517086 29 C 11.982294 11.104010 8.847705 7.919777 7.528599 30 C 10.618030 9.801073 7.522478 6.552082 6.202059 31 C 14.304303 13.514193 11.206858 10.236543 9.873307 32 H 1.080538 3.135843 4.464256 4.895206 5.516918 33 H 3.149704 1.079862 2.881327 4.052681 4.428792 34 H 5.197976 5.477805 4.174160 2.767328 2.220283 35 H 7.509083 6.947024 6.340902 5.367681 3.807722 36 H 5.982617 4.912299 2.752840 2.177903 2.208579 37 H 9.265368 9.315408 7.003102 5.730348 5.880402 38 H 11.217983 11.003471 8.610361 7.404915 7.361884 39 H 13.434931 13.014829 10.611903 9.482786 9.300095 40 H 12.414033 11.378813 9.217109 8.392175 7.928840 41 H 9.946895 8.985800 6.792555 5.917102 5.502331 42 H 4.147597 2.668045 1.085376 2.173708 2.899480 43 H 3.891554 3.182634 1.092925 2.117891 3.552910 16 17 18 19 20 16 C 0.000000 17 C 1.343818 0.000000 18 C 2.412370 1.448679 0.000000 19 C 2.762923 2.371412 1.345988 0.000000 20 C 2.438111 2.726681 2.349237 1.330662 0.000000 21 C 2.640133 3.737964 4.070805 3.646971 2.647993 22 C 3.122348 4.174275 4.697008 4.619307 3.883269 23 C 4.786341 5.661070 6.400638 6.680296 6.159969 24 C 4.871997 5.630050 6.068174 6.226901 5.782652 25 C 6.121178 6.706210 6.957374 7.135818 6.839471 26 C 7.175363 7.735195 8.096469 8.396608 8.133145 27 C 8.381060 8.839882 9.068117 9.363853 9.190236 28 C 8.675702 9.047778 9.053429 9.244886 9.144570 29 C 7.833826 8.192294 8.056091 8.121724 8.021399 30 C 6.529943 6.988593 6.949159 6.990957 6.790654 31 C 10.036411 10.337271 10.259484 10.453191 10.421183 32 H 5.687607 6.359706 7.059706 6.670523 5.822189 33 H 5.510038 6.106854 5.997166 4.905331 3.910733 34 H 1.081339 2.107543 3.396070 3.843996 3.427176 35 H 3.305288 2.186130 1.088394 2.159198 3.324207 36 H 3.479336 4.391562 4.388491 3.711436 2.720454 37 H 5.619657 6.443594 7.270756 7.652175 7.172020 38 H 7.213690 7.836161 8.379687 8.757743 8.442682 39 H 9.231803 9.684426 9.983557 10.344800 10.179264 40 H 8.334962 8.614140 8.300695 8.273709 8.240267 41 H 5.996555 6.442521 6.259616 6.154664 5.940178 42 H 4.300160 5.231698 5.250026 4.238057 2.939634 43 H 4.683393 5.874990 6.284251 5.527090 4.200914 21 22 23 24 25 21 C 0.000000 22 C 1.477189 0.000000 23 C 3.889871 2.424527 0.000000 24 C 3.615098 2.219678 1.365124 0.000000 25 C 4.863238 3.588052 2.539511 1.474584 0.000000 26 C 6.102299 4.727515 3.025371 2.507892 1.399228 27 C 7.282097 5.975555 4.407711 3.777137 2.419855 28 C 7.445984 6.306968 5.212988 4.269801 2.795344 29 C 6.476015 5.511428 4.953679 3.761890 2.419776 30 C 5.117680 4.127334 3.772660 2.484017 1.398427 31 C 8.821699 7.723147 6.623419 5.703782 4.229337 32 H 6.339485 7.346286 9.049105 9.481734 10.915907 33 H 5.013996 6.460674 8.788187 8.611685 9.788435 34 H 2.959840 3.087439 4.335627 4.719535 6.058185 35 H 4.902781 5.341344 6.807826 6.390285 7.098665 36 H 1.084789 2.123895 4.473750 3.903900 4.933757 37 H 4.931795 3.482885 1.079505 2.208205 2.944508 38 H 6.306977 4.853251 2.725971 2.737167 2.160115 39 H 8.228213 6.870247 5.066887 4.650956 3.402257 40 H 6.929391 6.143009 5.894722 4.629058 3.402263 41 H 4.453905 3.723196 4.037296 2.672290 2.142764 42 H 2.761045 4.149900 6.478387 6.206912 7.348836 43 H 3.054067 4.067429 6.032078 6.075661 7.344335 26 27 28 29 30 26 C 0.000000 27 C 1.383329 0.000000 28 C 2.406464 1.398299 0.000000 29 C 2.782526 2.420009 1.397268 0.000000 30 C 2.408425 2.782861 2.406636 1.384323 0.000000 31 C 3.717414 2.452752 1.433993 2.453199 3.718588 32 H 11.929745 13.252153 13.650151 12.782952 11.407822 33 H 11.075141 12.195412 12.177614 11.026788 9.779245 34 H 6.970241 8.247871 8.712809 8.010297 6.687682 35 H 8.175396 9.033686 8.949553 7.982176 7.001150 36 H 6.263932 7.321993 7.297307 6.198132 4.909784 37 H 2.913304 4.249035 5.290622 5.314624 4.315496 38 H 1.083780 2.128886 3.382314 3.866232 3.396886 39 H 2.144885 1.083761 2.154367 3.401633 3.866616 40 H 3.866402 3.401754 2.153291 1.083883 2.145947 41 H 3.386125 3.865364 3.391146 2.144567 1.082559 42 H 8.627558 9.734547 9.742455 8.636501 7.372022 43 H 8.467215 9.670585 9.895106 8.960383 7.649364 31 32 33 34 35 31 C 0.000000 32 H 15.061733 0.000000 33 H 13.464610 4.164828 0.000000 34 H 10.104283 5.615713 6.074683 0.000000 35 H 10.070235 8.091869 6.991592 4.187337 0.000000 36 H 8.611239 6.910806 4.891163 3.968810 5.152384 37 H 6.630334 9.733331 9.760856 5.042884 7.622599 38 H 4.579763 11.774793 11.295476 6.848889 8.511893 39 H 2.672708 14.057037 13.177269 9.019035 9.925632 40 H 2.673503 13.263305 11.201120 8.630428 8.170009 41 H 4.595030 10.788617 8.889715 6.300574 6.359971 42 H 11.044320 5.197652 2.576550 4.785648 6.232578 43 H 11.249093 4.794950 3.549999 4.771934 7.304275 36 37 38 39 40 36 H 0.000000 37 H 5.544824 0.000000 38 H 6.627551 2.245171 0.000000 39 H 8.325688 4.696545 2.451940 0.000000 40 H 6.507211 6.336417 4.950086 4.296203 0.000000 41 H 4.091176 4.787964 4.288790 4.949125 2.476850 42 H 2.499570 7.481389 8.877538 10.711026 8.883553 43 H 3.188467 6.905840 8.530654 10.554069 9.375629 41 42 43 41 H 0.000000 42 H 6.534558 0.000000 43 H 6.995678 1.775975 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193475 0.0637169 0.0615731 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8054151425 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000444 -0.000438 0.000286 Rot= 1.000000 0.000009 -0.000008 -0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1682 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3279 2680. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512375 A.U. after 6 cycles NFock= 6 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 -0.000005378 -0.000010463 0.000001679 2 9 0.000007595 0.000003405 0.000000834 3 9 0.000007795 -0.000002393 -0.000001213 4 8 0.000010625 -0.000018748 -0.000021425 5 1 -0.000008581 0.000006145 0.000015018 6 7 0.000008096 0.000008825 -0.000001726 7 7 0.000000298 0.000001790 -0.000004118 8 7 -0.000011095 0.000007652 0.000000789 9 7 -0.000000831 0.000002738 0.000001034 10 7 -0.000009349 0.000016814 0.000037862 11 6 -0.000008495 -0.000016027 0.000010780 12 6 0.000006173 -0.000003683 -0.000000407 13 6 0.000007646 -0.000003736 -0.000003748 14 6 -0.000012820 0.000022135 0.000005018 15 6 0.000014051 -0.000013292 -0.000013923 16 6 -0.000002745 0.000013340 0.000001478 17 6 -0.000010912 -0.000015540 -0.000004335 18 6 0.000008348 0.000013812 0.000005190 19 6 0.000004429 -0.000001633 -0.000005406 20 6 -0.000011242 0.000001141 0.000007070 21 6 0.000004127 -0.000001061 0.000007084 22 6 0.000000926 0.000003541 0.000000544 23 6 0.000004672 0.000002097 -0.000008010 24 6 -0.000003380 0.000000187 0.000003006 25 6 0.000001026 0.000001549 -0.000001055 26 6 -0.000000376 -0.000001434 -0.000008582 27 6 -0.000004203 0.000003701 0.000011200 28 6 -0.000000331 -0.000002260 0.000001085 29 6 0.000001060 0.000007793 0.000003608 30 6 0.000000551 -0.000007269 -0.000000911 31 6 0.000007509 -0.000020028 -0.000041976 32 1 -0.000000328 -0.000000398 0.000000035 33 1 -0.000001265 0.000000401 0.000005669 34 1 0.000000565 -0.000000040 -0.000002222 35 1 0.000001814 -0.000000981 0.000001918 36 1 -0.000001585 -0.000000140 0.000000984 37 1 -0.000000293 0.000001691 -0.000000756 38 1 -0.000002426 0.000002592 0.000000175 39 1 -0.000000356 0.000001220 -0.000002061 40 1 -0.000000203 -0.000003046 -0.000000153 41 1 0.000000084 -0.000000528 -0.000000665 42 1 -0.000001657 0.000001054 0.000001968 43 1 0.000000457 -0.000000921 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041976 RMS 0.000008579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042483 RMS 0.000004413 Search for a local minimum. Step number 17 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.89D-08 DEPred=-1.42D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.37D-03 DXMaxT set to 2.44D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00107 0.00253 0.00617 0.01048 0.01128 Eigenvalues --- 0.01452 0.01525 0.01628 0.01739 0.01803 Eigenvalues --- 0.01851 0.01861 0.02000 0.02095 0.02119 Eigenvalues --- 0.02148 0.02170 0.02172 0.02177 0.02206 Eigenvalues --- 0.02209 0.02227 0.02235 0.02239 0.02364 Eigenvalues --- 0.02396 0.02490 0.02533 0.02538 0.02557 Eigenvalues --- 0.02651 0.03014 0.03523 0.04297 0.04672 Eigenvalues --- 0.05367 0.05574 0.05783 0.06571 0.06911 Eigenvalues --- 0.08438 0.08957 0.09260 0.11123 0.12825 Eigenvalues --- 0.13330 0.15538 0.15842 0.15988 0.15999 Eigenvalues --- 0.16000 0.16005 0.16014 0.16037 0.16160 Eigenvalues --- 0.16611 0.17768 0.18005 0.20377 0.21128 Eigenvalues --- 0.22044 0.22762 0.22946 0.23084 0.23519 Eigenvalues --- 0.23979 0.24045 0.24340 0.24736 0.24997 Eigenvalues --- 0.25026 0.25300 0.25898 0.25925 0.28291 Eigenvalues --- 0.29062 0.30152 0.31426 0.31715 0.32803 Eigenvalues --- 0.33267 0.33448 0.34398 0.35003 0.35079 Eigenvalues --- 0.35240 0.35318 0.35332 0.35424 0.35475 Eigenvalues --- 0.35487 0.35578 0.35665 0.35814 0.35952 Eigenvalues --- 0.35986 0.36284 0.36483 0.40410 0.42100 Eigenvalues --- 0.42228 0.42772 0.45852 0.46023 0.46653 Eigenvalues --- 0.46863 0.47593 0.48190 0.49583 0.49770 Eigenvalues --- 0.50404 0.51191 0.51931 0.52424 0.54457 Eigenvalues --- 0.55314 0.56328 0.58494 0.60069 0.64777 Eigenvalues --- 0.65928 0.74096 1.37733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.32749881D-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: 2.10209 -1.10209 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00080146 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29582 0.00001 -0.00001 0.00001 0.00001 3.29582 R2 3.24168 -0.00000 0.00001 -0.00001 -0.00000 3.24167 R3 2.53931 -0.00001 -0.00003 -0.00000 -0.00003 2.53927 R4 2.55889 0.00001 0.00003 0.00000 0.00003 2.55892 R5 1.85466 -0.00002 0.00003 -0.00003 0.00000 1.85467 R6 2.60742 0.00001 -0.00002 0.00002 0.00000 2.60742 R7 2.55744 0.00001 -0.00002 0.00003 0.00000 2.55744 R8 2.49529 0.00000 -0.00003 0.00001 -0.00003 2.49527 R9 2.56068 -0.00000 0.00002 -0.00000 0.00002 2.56070 R10 2.49304 -0.00001 0.00001 -0.00001 -0.00000 2.49303 R11 2.53272 -0.00000 0.00003 -0.00001 0.00002 2.53274 R12 2.74667 -0.00001 0.00001 -0.00002 -0.00001 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60307 -0.00000 0.00001 -0.00000 0.00001 2.60308 R15 2.18699 0.00004 0.00002 0.00001 0.00003 2.18702 R16 2.04192 0.00000 -0.00000 0.00000 -0.00000 2.04192 R17 2.04064 0.00000 -0.00001 0.00000 -0.00000 2.04064 R18 2.86514 -0.00000 0.00004 -0.00002 0.00002 2.86516 R19 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R20 2.06533 -0.00000 -0.00001 0.00000 -0.00001 2.06532 R21 2.95349 -0.00001 -0.00004 -0.00004 -0.00008 2.95341 R22 2.77678 -0.00000 0.00001 -0.00001 0.00000 2.77678 R23 2.79897 -0.00000 0.00002 -0.00000 0.00002 2.79899 R24 2.78015 -0.00000 -0.00003 -0.00000 -0.00003 2.78012 R25 2.98236 0.00000 0.00004 0.00002 0.00005 2.98242 R26 2.53945 -0.00000 0.00001 -0.00001 0.00000 2.53945 R27 2.04343 0.00000 -0.00000 0.00000 -0.00000 2.04343 R28 2.73761 0.00001 0.00002 0.00001 0.00003 2.73764 R29 2.54355 -0.00000 -0.00001 -0.00000 -0.00001 2.54354 R30 2.05677 -0.00000 0.00000 -0.00000 0.00000 2.05677 R31 2.51459 -0.00000 -0.00000 -0.00000 -0.00001 2.51458 R32 2.79148 -0.00000 -0.00000 -0.00001 -0.00001 2.79148 R33 2.04995 -0.00000 -0.00001 -0.00000 -0.00001 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57972 R35 2.03997 -0.00000 -0.00000 -0.00000 -0.00001 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64416 -0.00000 0.00001 -0.00000 0.00000 2.64416 R38 2.64264 -0.00000 0.00003 -0.00001 0.00002 2.64266 R39 2.61411 0.00001 -0.00002 0.00001 -0.00001 2.61411 R40 2.04805 -0.00000 -0.00000 -0.00000 -0.00001 2.04804 R41 2.64240 -0.00000 0.00001 -0.00001 0.00001 2.64241 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64045 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70985 -0.00000 -0.00000 -0.00000 -0.00001 2.70985 R45 2.61599 0.00000 -0.00002 0.00001 -0.00001 2.61598 R46 2.04824 -0.00000 0.00001 -0.00001 0.00000 2.04824 R47 2.04574 0.00000 -0.00001 0.00000 -0.00001 2.04573 A1 1.55306 -0.00000 0.00002 -0.00002 0.00000 1.55306 A2 1.87023 -0.00000 0.00001 -0.00001 -0.00001 1.87022 A3 1.79660 -0.00000 0.00002 0.00000 0.00002 1.79662 A4 1.79564 0.00000 0.00001 -0.00001 0.00000 1.79564 A5 1.90722 0.00000 -0.00003 0.00003 -0.00000 1.90721 A6 2.09475 -0.00001 -0.00001 -0.00002 -0.00002 2.09473 A7 2.28109 0.00000 0.00004 -0.00001 0.00003 2.28111 A8 1.95535 -0.00000 0.00000 -0.00001 -0.00000 1.95534 A9 1.99863 -0.00000 -0.00001 -0.00000 -0.00001 1.99862 A10 2.15877 0.00000 0.00003 -0.00000 0.00002 2.15879 A11 2.12578 0.00000 -0.00002 0.00000 -0.00001 2.12577 A12 1.92665 -0.00000 0.00001 -0.00002 -0.00001 1.92664 A13 2.21138 0.00001 0.00000 0.00002 0.00003 2.21141 A14 2.14515 -0.00000 -0.00001 -0.00001 -0.00002 2.14513 A15 1.93217 -0.00001 0.00003 -0.00006 -0.00003 1.93214 A16 1.88840 0.00001 -0.00000 0.00001 0.00001 1.88841 A17 1.90141 0.00000 0.00001 -0.00000 0.00001 1.90143 A18 1.95979 0.00000 0.00000 0.00000 0.00001 1.95979 A19 1.87485 0.00000 -0.00004 0.00003 -0.00001 1.87484 A20 1.90650 -0.00000 -0.00000 0.00002 0.00001 1.90651 A21 1.97045 -0.00000 0.00002 -0.00002 0.00000 1.97045 A22 2.00843 0.00001 -0.00002 0.00005 0.00003 2.00846 A23 2.00472 0.00000 0.00001 -0.00001 0.00000 2.00473 A24 2.12814 -0.00001 -0.00001 -0.00003 -0.00004 2.12810 A25 2.10670 -0.00000 -0.00003 0.00001 -0.00002 2.10668 A26 2.03492 0.00000 0.00001 0.00004 0.00006 2.03498 A27 2.15074 -0.00000 0.00007 -0.00004 0.00004 2.15077 A28 1.94331 -0.00000 -0.00001 -0.00000 -0.00002 1.94330 A29 2.08165 0.00000 -0.00004 0.00000 -0.00004 2.08162 A30 2.10310 -0.00000 -0.00003 -0.00000 -0.00003 2.10307 A31 2.10155 0.00000 -0.00001 0.00001 -0.00001 2.10154 A32 2.08180 -0.00000 -0.00000 -0.00000 -0.00000 2.08179 A33 2.09976 -0.00000 0.00002 -0.00000 0.00001 2.09977 A34 2.10893 0.00000 0.00003 0.00000 0.00003 2.10896 A35 2.07291 0.00000 -0.00004 0.00002 -0.00002 2.07289 A36 2.08500 -0.00001 0.00001 -0.00002 -0.00001 2.08500 A37 2.02563 0.00000 -0.00000 -0.00000 -0.00000 2.02563 A38 2.06504 -0.00000 -0.00004 0.00000 -0.00003 2.06501 A39 2.17555 0.00000 0.00004 -0.00000 0.00004 2.17560 A40 2.14197 -0.00000 -0.00000 -0.00001 -0.00001 2.14197 A41 2.05646 -0.00001 0.00002 -0.00003 -0.00001 2.05646 A42 2.11901 0.00000 -0.00001 0.00001 -0.00000 2.11901 A43 2.09848 0.00000 -0.00001 0.00001 -0.00000 2.09848 A44 2.18862 0.00001 -0.00001 -0.00000 -0.00001 2.18860 A45 2.02801 -0.00000 0.00003 0.00001 0.00003 2.02804 A46 2.15006 0.00001 0.00002 -0.00000 0.00002 2.15008 A47 1.93209 -0.00000 0.00004 -0.00001 0.00003 1.93212 A48 1.93850 -0.00000 -0.00003 0.00001 -0.00002 1.93848 A49 1.98905 0.00000 -0.00001 0.00001 0.00000 1.98905 A50 2.19541 0.00000 0.00001 -0.00001 -0.00000 2.19541 A51 2.09847 -0.00000 0.00000 -0.00000 0.00000 2.09847 A52 1.93423 0.00001 -0.00002 0.00002 -0.00000 1.93423 A53 2.10075 -0.00000 0.00003 -0.00001 0.00002 2.10077 A54 2.24819 -0.00000 -0.00001 -0.00001 -0.00002 2.24817 A55 1.99303 -0.00000 0.00001 -0.00001 0.00000 1.99303 A56 2.07723 -0.00000 0.00000 -0.00000 -0.00000 2.07723 A57 2.21292 0.00000 -0.00001 0.00001 -0.00000 2.21292 A58 2.12091 0.00000 -0.00001 0.00001 0.00000 2.12091 A59 2.08831 -0.00000 -0.00000 -0.00000 -0.00000 2.08831 A60 2.07396 -0.00000 0.00001 -0.00000 0.00000 2.07397 A61 2.10897 0.00000 -0.00000 0.00000 -0.00000 2.10897 A62 2.10096 0.00000 0.00000 0.00000 0.00001 2.10097 A63 2.07325 -0.00000 0.00000 -0.00001 -0.00000 2.07324 A64 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 0.00000 0.00000 -0.00000 0.00000 2.09949 A66 2.09291 0.00000 -0.00000 0.00000 0.00000 2.09291 A67 2.09293 0.00000 0.00000 0.00000 0.00001 2.09294 A68 2.09418 -0.00000 -0.00001 -0.00000 -0.00001 2.09417 A69 2.09607 0.00000 0.00000 -0.00000 0.00000 2.09608 A70 2.09109 -0.00000 0.00000 -0.00001 -0.00000 2.09109 A71 2.09250 0.00000 -0.00000 0.00000 -0.00000 2.09250 A72 2.09959 0.00000 0.00000 0.00000 0.00000 2.09960 A73 2.10862 0.00000 -0.00001 0.00001 -0.00000 2.10861 A74 2.07544 -0.00000 -0.00001 -0.00000 -0.00001 2.07543 A75 2.09913 -0.00000 0.00002 -0.00000 0.00001 2.09914 A76 3.14118 0.00000 0.00004 0.00001 0.00005 3.14123 A77 3.14192 0.00000 -0.00004 0.00009 0.00005 3.14197 D1 0.01021 0.00000 0.00008 -0.00013 -0.00004 0.01017 D2 3.12734 0.00000 0.00006 -0.00007 -0.00001 3.12733 D3 -0.00901 -0.00000 -0.00008 0.00014 0.00006 -0.00894 D4 3.13783 0.00000 0.00009 0.00005 0.00014 3.13798 D5 -0.80995 -0.00000 0.00013 -0.00009 0.00004 -0.80991 D6 1.74275 -0.00001 0.00011 -0.00010 0.00001 1.74276 D7 2.96399 0.00000 0.00013 -0.00007 0.00006 2.96406 D8 -0.00844 -0.00000 -0.00003 0.00002 -0.00001 -0.00845 D9 3.13374 -0.00000 -0.00002 0.00001 -0.00001 3.13373 D10 0.00826 0.00000 0.00007 -0.00005 0.00002 0.00828 D11 -3.12910 0.00000 -0.00003 0.00003 -0.00000 -3.12910 D12 0.00043 0.00000 0.00006 -0.00005 0.00001 0.00044 D13 3.12669 0.00000 -0.00004 0.00006 0.00002 3.12671 D14 0.00507 0.00000 -0.00002 0.00002 0.00000 0.00507 D15 -3.13710 -0.00000 -0.00003 0.00003 -0.00000 -3.13710 D16 -0.00578 -0.00000 -0.00008 0.00007 -0.00002 -0.00580 D17 3.13177 -0.00000 0.00001 -0.00001 0.00000 3.13177 D18 -3.12986 -0.00000 0.00003 -0.00006 -0.00003 -3.12989 D19 0.00769 -0.00000 0.00012 -0.00013 -0.00001 0.00768 D20 -0.87622 0.00000 -0.00004 0.00005 0.00001 -0.87622 D21 -3.03062 0.00000 -0.00006 0.00007 0.00001 -3.03061 D22 1.18173 -0.00000 -0.00007 0.00005 -0.00002 1.18171 D23 2.24628 0.00000 -0.00016 0.00018 0.00002 2.24630 D24 0.09188 0.00000 -0.00018 0.00021 0.00002 0.09190 D25 -1.97895 0.00000 -0.00019 0.00018 -0.00001 -1.97896 D26 -0.00842 -0.00000 -0.00007 0.00008 0.00001 -0.00840 D27 -3.12704 -0.00000 -0.00004 0.00002 -0.00002 -3.12706 D28 0.00123 0.00000 0.00000 0.00004 0.00004 0.00126 D29 -3.13986 0.00000 -0.00003 -0.00002 -0.00005 -3.13991 D30 1.14509 -0.00000 -0.00009 0.00005 -0.00004 1.14505 D31 -1.36196 -0.00000 -0.00007 0.00004 -0.00003 -1.36199 D32 -2.66997 -0.00000 -0.00008 0.00002 -0.00005 -2.67002 D33 -3.02544 -0.00000 -0.00007 0.00003 -0.00004 -3.02548 D34 0.75069 0.00000 -0.00005 0.00002 -0.00003 0.75066 D35 -0.55732 -0.00000 -0.00006 0.00000 -0.00006 -0.55737 D36 -0.92902 0.00000 -0.00010 0.00007 -0.00003 -0.92905 D37 2.84712 0.00000 -0.00008 0.00006 -0.00002 2.84710 D38 1.53911 0.00000 -0.00008 0.00004 -0.00004 1.53906 D39 -0.04222 0.00000 0.00008 -0.00000 0.00008 -0.04214 D40 -2.56490 0.00000 -0.00004 -0.00001 -0.00005 -2.56495 D41 2.45222 -0.00000 0.00007 -0.00001 0.00006 2.45228 D42 -0.07045 -0.00000 -0.00005 -0.00002 -0.00007 -0.07052 D43 0.09860 -0.00000 0.00004 -0.00007 -0.00004 0.09856 D44 2.66869 -0.00000 -0.00001 -0.00004 -0.00005 2.66864 D45 -2.35727 -0.00000 0.00002 -0.00004 -0.00002 -2.35729 D46 0.21283 0.00000 -0.00002 -0.00001 -0.00003 0.21279 D47 -2.86614 0.00000 -0.00021 -0.00001 -0.00022 -2.86636 D48 0.28947 0.00000 -0.00015 -0.00004 -0.00019 0.28927 D49 -0.27260 0.00000 -0.00007 -0.00002 -0.00009 -0.27269 D50 2.88300 -0.00000 -0.00002 -0.00005 -0.00006 2.88294 D51 2.30225 -0.00000 -0.00021 -0.00003 -0.00023 2.30202 D52 -0.82533 -0.00000 -0.00015 -0.00006 -0.00021 -0.82554 D53 0.05835 0.00000 0.00026 0.00006 0.00032 0.05867 D54 3.05644 0.00000 0.00026 0.00000 0.00026 3.05671 D55 -2.49249 0.00000 0.00014 0.00003 0.00017 -2.49232 D56 0.50560 0.00000 0.00014 -0.00002 0.00012 0.50571 D57 1.22375 0.00000 0.00028 0.00004 0.00032 1.22407 D58 -2.06135 0.00000 0.00028 -0.00001 0.00027 -2.06108 D59 -0.20615 0.00000 0.00007 0.00007 0.00014 -0.20602 D60 -2.56131 0.00000 0.00005 0.00006 0.00011 -2.56120 D61 2.31627 0.00000 -0.00007 0.00006 -0.00002 2.31625 D62 -0.03889 0.00000 -0.00010 0.00005 -0.00005 -0.03893 D63 3.13517 0.00000 0.00003 -0.00002 0.00001 3.13518 D64 -0.20202 0.00000 0.00004 0.00000 0.00004 -0.20198 D65 -0.02058 0.00000 -0.00003 0.00001 -0.00002 -0.02059 D66 2.92542 0.00000 -0.00002 0.00003 0.00002 2.92543 D67 -2.84000 0.00000 -0.00005 0.00008 0.00003 -2.83997 D68 0.48915 0.00000 -0.00008 0.00007 -0.00001 0.48914 D69 0.49314 0.00000 -0.00006 0.00006 -0.00001 0.49314 D70 -2.46088 0.00000 -0.00009 0.00004 -0.00005 -2.46093 D71 -0.26534 -0.00000 0.00013 -0.00010 0.00003 -0.26531 D72 2.67536 -0.00000 0.00015 -0.00009 0.00007 2.67543 D73 2.74854 0.00000 -0.00018 0.00002 -0.00015 2.74839 D74 -0.24432 0.00000 -0.00018 0.00009 -0.00009 -0.24441 D75 -0.10646 0.00000 -0.00030 0.00002 -0.00028 -0.10674 D76 3.00926 0.00000 -0.00033 0.00008 -0.00024 3.00902 D77 1.22941 -0.00000 -0.00033 -0.00000 -0.00033 1.22908 D78 -1.93806 -0.00000 -0.00036 0.00006 -0.00030 -1.93836 D79 -2.70108 -0.00000 -0.00027 -0.00001 -0.00028 -2.70136 D80 0.41464 -0.00000 -0.00030 0.00005 -0.00025 0.41439 D81 0.00649 0.00000 0.00006 -0.00013 -0.00007 0.00641 D82 -3.13566 0.00000 0.00010 -0.00008 0.00002 -3.13564 D83 -3.14092 -0.00000 -0.00013 -0.00003 -0.00016 -3.14108 D84 0.00012 -0.00000 -0.00009 0.00002 -0.00006 0.00005 D85 -3.12191 -0.00000 -0.00111 -0.00005 -0.00115 -3.12307 D86 0.01974 -0.00000 -0.00111 -0.00005 -0.00116 0.01858 D87 0.02026 -0.00000 -0.00115 -0.00010 -0.00125 0.01901 D88 -3.12127 -0.00000 -0.00115 -0.00011 -0.00126 -3.12253 D89 -3.14063 -0.00000 -0.00007 -0.00000 -0.00007 -3.14071 D90 0.00229 -0.00000 -0.00015 -0.00001 -0.00015 0.00214 D91 0.00090 -0.00000 -0.00006 -0.00000 -0.00007 0.00083 D92 -3.13936 -0.00000 -0.00014 -0.00001 -0.00014 -3.13951 D93 3.14106 0.00000 0.00006 0.00000 0.00006 3.14112 D94 -0.00027 0.00000 0.00005 0.00001 0.00006 -0.00021 D95 -0.00047 0.00000 0.00005 0.00000 0.00005 -0.00042 D96 3.14139 0.00000 0.00005 0.00000 0.00005 3.14144 D97 -0.00070 0.00000 0.00003 0.00000 0.00003 -0.00067 D98 -3.14155 -0.00000 -0.00001 -0.00000 -0.00001 -3.14155 D99 3.13958 0.00000 0.00011 0.00000 0.00011 3.13969 D100 -0.00127 0.00000 0.00007 0.00000 0.00007 -0.00120 D101 0.00007 -0.00000 0.00001 -0.00000 0.00001 0.00008 D102 -3.14099 -0.00000 0.00000 -0.00001 -0.00000 -3.14100 D103 3.14092 0.00000 0.00005 0.00000 0.00005 3.14097 D104 -0.00014 -0.00000 0.00004 -0.00000 0.00003 -0.00011 D105 0.00035 -0.00000 -0.00003 0.00000 -0.00003 0.00032 D106 3.14155 -0.00000 -0.00002 -0.00000 -0.00002 3.14153 D107 3.14141 0.00000 -0.00001 0.00001 -0.00001 3.14140 D108 -0.00057 0.00000 -0.00001 0.00001 -0.00000 -0.00057 D109 -0.00014 -0.00000 -0.00001 -0.00000 -0.00001 -0.00015 D110 3.14118 -0.00000 -0.00000 -0.00000 -0.00001 3.14117 D111 -3.14135 -0.00000 -0.00001 0.00000 -0.00001 -3.14136 D112 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004542 0.000006 NO RMS Displacement 0.000801 0.000004 NO Predicted change in Energy=-1.163751D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.703854 5.287965 7.303214 2 9 0 -1.132841 7.892484 3.765627 3 9 0 3.823579 9.715592 3.920250 4 8 0 3.136162 5.682820 4.876915 5 1 0 3.383595 5.429869 3.961475 6 7 0 5.343690 7.383381 0.976136 7 7 0 4.519446 5.986654 2.532813 8 7 0 5.005974 7.108356 3.116995 9 7 0 2.010157 7.549594 8.469538 10 7 0 -0.422731 9.362290 15.450324 11 6 0 4.742202 6.202518 1.250541 12 6 0 5.487348 7.926711 2.171005 13 6 0 4.928953 7.268938 4.559510 14 6 0 3.522346 6.995447 5.054940 15 6 0 2.376240 8.048322 4.911841 16 6 0 1.037713 7.526574 4.551340 17 6 0 0.082070 8.357679 4.102050 18 6 0 0.275735 9.789487 4.207565 19 6 0 1.551969 10.216659 4.187018 20 6 0 2.586702 9.400880 4.372724 21 6 0 3.025170 7.624098 6.286514 22 6 0 2.275056 6.934994 7.356346 23 6 0 1.066215 5.490359 8.882809 24 6 0 1.322066 6.746475 9.352151 25 6 0 0.939860 7.292628 10.667460 26 6 0 0.259618 6.516359 11.612194 27 6 0 -0.093035 7.043488 12.841567 28 6 0 0.232936 8.368077 13.148906 29 6 0 0.912719 9.153313 12.214207 30 6 0 1.260385 8.615854 10.986772 31 6 0 -0.129975 8.918521 14.422340 32 1 0 4.460928 5.483268 0.494814 33 1 0 5.921018 8.890198 2.393994 34 1 0 0.833140 6.470967 4.665944 35 1 0 -0.579708 10.408016 4.472595 36 1 0 3.628944 8.429763 6.690394 37 1 0 0.549220 4.678024 9.370820 38 1 0 0.000463 5.487362 11.391791 39 1 0 -0.619786 6.434285 13.566786 40 1 0 1.165141 10.180026 12.452844 41 1 0 1.786792 9.217619 10.256907 42 1 0 5.265229 8.270670 4.807489 43 1 0 5.590442 6.539415 5.033538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229234 0.000000 3 F 5.961674 5.283345 0.000000 4 O 2.845056 4.933757 4.201309 0.000000 5 H 3.742845 5.147915 4.308445 0.981447 0.000000 6 N 7.594148 7.070070 4.051882 4.793867 4.070679 7 N 5.583230 6.091007 4.039082 2.738723 1.908204 8 N 5.634026 6.222590 2.973374 2.936949 2.482454 9 N 2.563025 5.667697 5.355004 4.202341 5.167417 10 N 9.354031 11.798167 12.292217 11.747391 12.725789 11 C 6.833946 6.610429 4.506983 4.000005 3.129212 12 C 6.900534 6.809618 3.004675 4.229074 3.723678 13 C 4.674765 6.145275 2.759822 2.414666 2.475469 14 C 3.358146 4.913020 2.962677 1.379789 1.914667 15 C 3.713534 3.694827 2.420296 2.484814 2.962137 16 C 3.609422 2.337208 3.598767 2.812279 3.201136 17 C 4.722370 1.343725 3.984454 4.133130 4.414963 18 C 5.646793 2.403751 3.560226 5.049236 5.359629 19 C 5.833161 3.575970 2.341463 4.851939 5.130212 20 C 5.126721 4.059413 1.354120 3.792108 4.071006 21 C 2.870029 4.869903 3.257455 2.401634 3.216972 22 C 1.744075 5.042204 4.683632 2.908096 3.875488 23 C 1.715420 6.065608 7.076909 4.513192 5.439985 24 C 2.543846 6.208797 6.676734 4.944699 5.919691 25 C 3.990051 7.231266 7.727317 6.398877 7.376445 26 C 4.707661 8.087105 9.061066 7.371110 8.335057 27 C 6.081448 9.174676 10.102965 8.701425 9.671957 28 C 6.769254 9.494075 9.993828 9.168705 10.147344 29 C 6.299576 8.783650 8.807894 8.415692 9.384927 30 C 4.983985 7.641710 7.597047 7.032182 8.000832 31 C 8.199134 10.752861 11.249880 10.594930 11.573485 32 H 7.348055 6.913233 5.482006 4.582318 3.630597 33 H 7.406821 7.254912 2.722129 4.920121 4.568302 34 H 3.018747 2.587733 4.475084 2.443275 2.843410 35 H 6.280285 2.670892 4.491489 6.024835 6.383648 36 H 3.735293 5.614047 3.060218 3.328248 4.062826 37 H 2.445445 6.676846 8.112165 5.281767 6.153045 38 H 4.433707 8.076346 9.397769 7.232871 8.164465 39 H 6.778324 9.922312 11.116030 9.496615 10.454564 40 H 7.123283 9.272611 8.949199 9.027983 9.979422 41 H 4.916641 7.239956 6.674557 6.577227 7.518596 42 H 5.273383 6.493366 2.225612 3.351822 3.510902 43 H 4.671522 6.974305 3.801225 2.604184 2.692690 6 7 8 9 10 6 N 0.000000 7 N 2.247991 0.000000 8 N 2.184712 1.355062 0.000000 9 N 8.203118 6.632045 6.149742 0.000000 10 N 15.705726 14.236648 13.662433 7.611583 0.000000 11 C 1.353337 1.319257 2.091356 7.835343 15.436792 12 C 1.320439 2.198081 1.340269 7.204484 14.605829 13 C 3.609109 2.432991 1.453468 4.887377 12.313914 14 C 4.483796 2.893613 2.443263 3.775351 11.367920 15 C 4.973699 3.808357 3.319715 3.611087 10.982731 16 C 5.598573 4.309091 4.240206 4.037135 11.148570 17 C 6.197196 5.270159 5.174550 4.842052 11.403832 18 C 6.474229 5.939311 5.545536 5.117593 11.272533 19 C 5.719648 5.425426 4.768295 5.065881 11.466973 20 C 4.817478 4.333325 3.561656 4.532500 11.479173 21 C 5.799448 4.359398 3.772986 2.408609 9.944081 22 C 7.093986 5.403990 5.045797 1.298885 8.870305 23 C 9.186718 7.245244 7.168279 2.302666 7.767952 24 C 9.313256 7.569937 7.251160 1.377489 6.861088 25 C 10.645361 8.982844 8.577690 2.458135 5.386645 26 C 11.820543 10.043001 9.749193 3.742759 4.826611 27 C 13.056107 11.342940 10.980501 4.877929 3.505875 28 C 13.238797 11.693878 11.180699 5.071973 2.591310 29 C 12.209030 10.805813 10.183116 4.218866 3.507072 30 C 10.881415 9.434172 8.845077 2.834702 4.828390 31 C 14.598563 13.098618 12.548525 6.472246 1.157320 32 H 2.149737 2.100062 3.132702 8.594894 16.203834 33 H 2.148052 3.227110 2.129553 7.348761 14.523560 34 H 5.898494 4.286451 4.496448 4.125062 11.235650 35 H 7.514006 7.022291 6.627612 5.554596 11.028542 36 H 6.057063 4.903800 4.051112 2.561352 9.696497 37 H 10.038755 8.014583 8.054781 3.345528 7.736111 38 H 11.858787 9.957509 9.805866 4.102588 5.627242 39 H 13.963820 12.180338 11.887038 5.843154 3.487085 40 H 12.529817 11.280193 10.552025 4.847675 3.489258 41 H 10.106862 8.807279 8.111133 2.454972 5.645751 42 H 3.933535 3.308636 2.067839 4.952378 12.116703 43 H 4.151587 2.776004 2.082891 5.064089 12.354607 11 12 13 14 15 11 C 0.000000 12 C 2.091731 0.000000 13 C 3.481581 2.539572 0.000000 14 C 4.073112 3.611865 1.516176 0.000000 15 C 4.733909 4.148007 2.692196 1.562876 0.000000 16 C 5.135332 5.062149 3.899768 2.590195 1.481161 17 C 5.873045 5.756014 4.988677 3.820886 2.452484 18 C 6.446679 5.897323 5.303722 4.366371 2.817762 19 C 5.908791 4.979495 4.497980 3.874517 2.430324 20 C 4.962230 3.928674 3.172728 2.669636 1.471175 21 C 5.507278 4.805342 2.594816 1.469408 1.578227 22 C 6.626024 6.179812 3.870010 2.618369 2.688000 23 C 8.501269 8.398246 6.064240 4.790663 4.901828 24 C 8.810750 8.385189 6.020964 4.834175 4.745781 25 C 10.213937 9.657714 7.295236 6.185300 5.980084 26 C 11.294065 10.883671 8.491726 7.339788 7.191781 27 C 12.587241 12.074007 9.688326 8.585153 8.365856 28 C 12.907138 12.178586 9.850807 8.844016 8.517348 29 C 11.982242 11.103949 8.847338 7.919700 7.529106 30 C 10.617977 9.801014 7.522119 6.552009 6.202581 31 C 14.304232 13.514185 11.206662 10.236496 9.873598 32 H 1.080537 3.135853 4.464238 4.895137 5.516843 33 H 3.149716 1.079861 2.881343 4.052696 4.428743 34 H 5.197866 5.477733 4.174178 2.767350 2.220286 35 H 7.509366 6.947183 6.340876 5.367644 3.807719 36 H 5.982639 4.912392 2.752854 2.177920 2.208622 37 H 9.265210 9.315385 7.003113 5.730335 5.880425 38 H 11.217865 11.003600 8.610696 7.404975 7.361561 39 H 13.434825 13.014923 10.612076 9.482810 9.299965 40 H 12.414006 11.378713 9.216585 8.392076 7.929542 41 H 9.946855 8.985676 6.791971 5.916981 5.503129 42 H 4.147612 2.668087 1.085377 2.173722 2.899412 43 H 3.891539 3.182658 1.092920 2.117887 3.552844 16 17 18 19 20 16 C 0.000000 17 C 1.343819 0.000000 18 C 2.412378 1.448695 0.000000 19 C 2.762923 2.371419 1.345983 0.000000 20 C 2.438093 2.726668 2.349226 1.330659 0.000000 21 C 2.640137 3.737895 4.070668 3.646859 2.647981 22 C 3.122347 4.174166 4.696834 4.619180 3.883262 23 C 4.786294 5.660893 6.400412 6.680144 6.159945 24 C 4.872084 5.630020 6.068073 6.226848 5.782722 25 C 6.121375 6.706321 6.957414 7.135878 6.839629 26 C 7.175070 7.734613 8.095811 8.396167 8.133001 27 C 8.380921 8.839508 9.067662 9.363561 9.190190 28 C 8.676055 9.048119 9.053718 9.245136 9.144849 29 C 7.834631 8.193296 8.057096 8.122507 8.021993 30 C 6.530766 6.989598 6.950151 6.991728 6.791246 31 C 10.036815 10.337692 10.259864 10.453512 10.421506 32 H 5.687609 6.359936 7.060020 6.670787 5.822250 33 H 5.510017 6.106911 5.997248 4.905408 3.910733 34 H 1.081337 2.107549 3.396084 3.843994 3.427149 35 H 3.305293 2.186124 1.088394 2.159217 3.324222 36 H 3.479336 4.391473 4.388314 3.711295 2.720465 37 H 5.619631 6.443448 7.270561 7.652044 7.172006 38 H 7.212908 7.834902 8.378375 8.756836 8.442249 39 H 9.231396 9.683659 9.982703 10.344221 10.179049 40 H 8.336115 8.615669 8.302301 8.274954 8.241132 41 H 5.997854 6.444209 6.261379 6.156036 5.941133 42 H 4.300138 5.231669 5.249931 4.237943 2.939541 43 H 4.683411 5.875024 6.284211 5.527023 4.200846 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889871 2.424532 0.000000 24 C 3.615096 2.219677 1.365126 0.000000 25 C 4.863237 3.588053 2.539512 1.474585 0.000000 26 C 6.102313 4.727524 3.025362 2.507896 1.399230 27 C 7.282103 5.975556 4.407702 3.777135 2.419852 28 C 7.445972 6.306959 5.212984 4.269794 2.795336 29 C 6.475994 5.511417 4.953687 3.761888 2.419775 30 C 5.117663 4.127329 3.772677 2.484023 1.398436 31 C 8.821685 7.723135 6.623411 5.703772 4.229326 32 H 6.339428 7.346167 9.048899 9.481591 10.915788 33 H 5.014047 6.460713 8.788216 8.611729 9.788484 34 H 2.959890 3.087509 4.335651 4.719692 6.058441 35 H 4.902616 5.341122 6.807525 6.390125 7.098667 36 H 1.084785 2.123874 4.473742 3.903857 4.933691 37 H 4.931797 3.482890 1.079503 2.208196 2.944492 38 H 6.307007 4.853270 2.725955 2.737175 2.160117 39 H 8.228227 6.870253 5.066877 4.650956 3.402255 40 H 6.929365 6.142999 5.894737 4.629060 3.402266 41 H 4.453865 3.723175 4.037307 2.672285 2.142763 42 H 2.761058 4.149920 6.478432 6.206905 7.348785 43 H 3.054031 4.067395 6.032084 6.075552 7.344135 26 27 28 29 30 26 C 0.000000 27 C 1.383325 0.000000 28 C 2.406462 1.398303 0.000000 29 C 2.782533 2.420017 1.397270 0.000000 30 C 2.408437 2.782866 2.406630 1.384316 0.000000 31 C 3.717403 2.452745 1.433990 2.453199 3.718579 32 H 11.929560 13.251987 13.650058 12.782926 11.407794 33 H 11.075278 12.195530 12.177645 11.026735 9.779193 34 H 6.970034 8.247811 8.713204 8.011092 6.688494 35 H 8.174554 9.033083 8.949866 7.983369 7.002306 36 H 6.263991 7.322009 7.297195 6.197896 4.909538 37 H 2.913263 4.249000 5.290601 5.314621 4.315503 38 H 1.083777 2.128877 3.382309 3.866235 3.396897 39 H 2.144882 1.083761 2.154370 3.401640 3.866621 40 H 3.866409 3.401762 2.153292 1.083883 2.145943 41 H 3.386128 3.865366 3.391142 2.144566 1.082556 42 H 8.627732 9.734648 9.742315 8.636138 7.371667 43 H 8.467404 9.670642 9.894750 8.959663 7.648659 31 32 33 34 35 31 C 0.000000 32 H 15.061651 0.000000 33 H 13.464636 4.164844 0.000000 34 H 10.104720 5.615578 6.074614 0.000000 35 H 10.070664 8.092212 6.991695 4.187347 0.000000 36 H 8.611117 6.910806 4.891284 3.968853 5.152171 37 H 6.630307 9.733106 9.760877 5.042927 7.622329 38 H 4.579747 11.774543 11.295691 6.848201 8.510271 39 H 2.672698 14.056832 13.177439 9.018721 9.924538 40 H 2.673506 13.263342 11.201004 8.631521 8.171955 41 H 4.595028 10.788644 8.889569 6.301779 6.362046 42 H 11.044152 5.197661 2.576593 4.785643 6.232471 43 H 11.248685 4.794921 3.550022 4.771973 7.304210 36 37 38 39 40 36 H 0.000000 37 H 5.544811 0.000000 38 H 6.627725 2.245103 0.000000 39 H 8.325767 4.696505 2.451933 0.000000 40 H 6.506887 6.336423 4.950091 4.296208 0.000000 41 H 4.090753 4.787970 4.288793 4.949127 2.476856 42 H 2.499615 7.481433 8.877928 10.711256 8.883008 43 H 3.188426 6.905846 8.531240 10.554350 9.374617 41 42 43 41 H 0.000000 42 H 6.533942 0.000000 43 H 6.994578 1.775980 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193396 0.0637152 0.0615737 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8068343272 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000506 -0.000494 0.000316 Rot= 1.000000 0.000010 -0.000008 -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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1682 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3318 1219. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512377 A.U. after 7 cycles NFock= 7 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 0.000000249 -0.000012525 0.000004947 2 9 -0.000002536 -0.000003445 -0.000001233 3 9 -0.000003050 -0.000000317 0.000003208 4 8 0.000007596 -0.000017477 -0.000018282 5 1 -0.000009053 0.000005800 0.000013991 6 7 0.000006570 0.000008238 -0.000018685 7 7 0.000005211 0.000008301 -0.000004055 8 7 -0.000009821 0.000004414 -0.000008929 9 7 -0.000001809 0.000000019 0.000002894 10 7 -0.000001928 0.000000864 0.000003421 11 6 -0.000007041 -0.000014253 0.000015290 12 6 0.000004142 -0.000012481 0.000018535 13 6 -0.000000360 -0.000005098 0.000000666 14 6 -0.000001959 0.000022895 0.000002259 15 6 0.000003708 -0.000016573 -0.000002781 16 6 -0.000004581 0.000014595 0.000000282 17 6 0.000004708 -0.000005604 -0.000002001 18 6 0.000004225 0.000008858 0.000003958 19 6 0.000003113 -0.000003510 -0.000006606 20 6 0.000002878 0.000009173 -0.000000110 21 6 0.000001433 -0.000002777 0.000005498 22 6 -0.000003026 0.000002911 -0.000002341 23 6 0.000000704 0.000009581 -0.000009480 24 6 0.000000244 -0.000000102 0.000004748 25 6 0.000002610 0.000005709 0.000000029 26 6 0.000002536 0.000000606 -0.000012612 27 6 -0.000003676 0.000008604 0.000013100 28 6 -0.000003563 -0.000006627 0.000001381 29 6 -0.000000725 0.000009832 0.000008337 30 6 -0.000001528 -0.000017906 -0.000006008 31 6 0.000002250 -0.000001471 -0.000006152 32 1 0.000000300 0.000000693 -0.000002157 33 1 -0.000000829 0.000001021 0.000003487 34 1 -0.000000142 -0.000001522 -0.000002487 35 1 0.000004317 0.000001221 0.000003229 36 1 -0.000000125 0.000001973 -0.000000110 37 1 -0.000001460 -0.000000569 -0.000002135 38 1 -0.000002398 0.000000740 -0.000000313 39 1 -0.000000466 0.000001329 -0.000001665 40 1 -0.000000425 -0.000003530 0.000000050 41 1 0.000001089 0.000000727 -0.000001622 42 1 -0.000001876 -0.000000032 0.000001725 43 1 0.000004493 -0.000002284 -0.000001272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022895 RMS 0.000006785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016864 RMS 0.000003303 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= -1.47D-08 DEPred=-1.16D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.69D-03 DXMaxT set to 2.44D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00084 0.00242 0.00560 0.01032 0.01114 Eigenvalues --- 0.01455 0.01512 0.01587 0.01744 0.01803 Eigenvalues --- 0.01860 0.01872 0.01985 0.02094 0.02119 Eigenvalues --- 0.02137 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02226 0.02235 0.02239 0.02328 0.02384 Eigenvalues --- 0.02422 0.02474 0.02527 0.02539 0.02582 Eigenvalues --- 0.02629 0.03005 0.03586 0.04571 0.04692 Eigenvalues --- 0.05486 0.05590 0.05784 0.06577 0.06980 Eigenvalues --- 0.08492 0.08935 0.09303 0.11186 0.12869 Eigenvalues --- 0.13310 0.15788 0.15857 0.15974 0.15992 Eigenvalues --- 0.16000 0.16000 0.16008 0.16093 0.16212 Eigenvalues --- 0.16620 0.17835 0.18013 0.20434 0.21161 Eigenvalues --- 0.22050 0.22712 0.22962 0.23021 0.23530 Eigenvalues --- 0.23944 0.24117 0.24365 0.24729 0.24998 Eigenvalues --- 0.25050 0.25486 0.25891 0.26150 0.28165 Eigenvalues --- 0.29585 0.30111 0.31700 0.31799 0.33259 Eigenvalues --- 0.33312 0.33399 0.34479 0.35007 0.35089 Eigenvalues --- 0.35249 0.35307 0.35345 0.35425 0.35475 Eigenvalues --- 0.35493 0.35583 0.35670 0.35817 0.35934 Eigenvalues --- 0.36001 0.36199 0.36489 0.40396 0.42209 Eigenvalues --- 0.42750 0.43229 0.45888 0.46040 0.46698 Eigenvalues --- 0.47054 0.47704 0.48189 0.49653 0.49963 Eigenvalues --- 0.50560 0.51530 0.52442 0.52703 0.54479 Eigenvalues --- 0.56022 0.56361 0.58375 0.60262 0.64554 Eigenvalues --- 0.65788 0.71470 1.44634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.67950787D-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: 1.89507 -0.89507 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00076839 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29582 0.00001 0.00001 0.00001 0.00001 3.29584 R2 3.24167 -0.00000 -0.00000 -0.00000 -0.00001 3.24167 R3 2.53927 0.00000 -0.00003 0.00001 -0.00002 2.53925 R4 2.55892 -0.00000 0.00003 -0.00001 0.00002 2.55894 R5 1.85467 -0.00002 0.00000 -0.00001 -0.00001 1.85465 R6 2.60742 0.00001 0.00000 0.00001 0.00001 2.60743 R7 2.55744 0.00001 0.00000 0.00001 0.00001 2.55745 R8 2.49527 0.00001 -0.00002 0.00001 -0.00001 2.49526 R9 2.56070 -0.00001 0.00001 -0.00001 0.00000 2.56070 R10 2.49303 -0.00001 -0.00000 -0.00001 -0.00001 2.49303 R11 2.53274 -0.00001 0.00002 -0.00001 0.00001 2.53275 R12 2.74666 -0.00000 -0.00001 0.00001 -0.00000 2.74665 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00001 0.00000 0.00001 2.60308 R15 2.18702 0.00000 0.00003 -0.00000 0.00002 2.18704 R16 2.04192 0.00000 -0.00000 0.00000 -0.00000 2.04192 R17 2.04064 0.00000 -0.00000 0.00000 0.00000 2.04064 R18 2.86516 -0.00000 0.00002 0.00000 0.00002 2.86518 R19 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R20 2.06532 0.00000 -0.00001 0.00000 -0.00000 2.06532 R21 2.95341 -0.00001 -0.00007 0.00001 -0.00006 2.95335 R22 2.77678 0.00000 0.00000 -0.00000 -0.00000 2.77678 R23 2.79899 -0.00000 0.00001 -0.00001 0.00000 2.79899 R24 2.78012 0.00001 -0.00003 0.00002 -0.00001 2.78011 R25 2.98242 0.00000 0.00005 -0.00000 0.00005 2.98246 R26 2.53945 -0.00001 0.00000 -0.00000 -0.00000 2.53945 R27 2.04343 0.00000 -0.00000 0.00000 0.00000 2.04343 R28 2.73764 0.00001 0.00003 -0.00000 0.00002 2.73766 R29 2.54354 -0.00000 -0.00001 0.00000 -0.00000 2.54354 R30 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 R31 2.51458 -0.00000 -0.00001 -0.00000 -0.00001 2.51458 R32 2.79148 0.00000 -0.00001 0.00000 -0.00001 2.79147 R33 2.04995 0.00000 -0.00001 0.00000 -0.00000 2.04994 R34 2.57972 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 -0.00000 0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64416 -0.00000 0.00000 -0.00000 -0.00000 2.64416 R38 2.64266 -0.00001 0.00002 -0.00001 0.00000 2.64266 R39 2.61411 0.00001 -0.00001 0.00001 0.00000 2.61411 R40 2.04804 -0.00000 -0.00001 0.00000 -0.00000 2.04804 R41 2.64241 -0.00001 0.00001 -0.00001 -0.00000 2.64241 R42 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70985 -0.00000 -0.00001 -0.00000 -0.00001 2.70984 R45 2.61598 0.00001 -0.00001 0.00001 -0.00000 2.61598 R46 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R47 2.04573 0.00000 -0.00001 0.00000 -0.00000 2.04573 A1 1.55306 -0.00001 0.00000 -0.00000 -0.00000 1.55306 A2 1.87022 -0.00000 -0.00001 -0.00001 -0.00002 1.87021 A3 1.79662 -0.00001 0.00002 -0.00002 -0.00000 1.79662 A4 1.79564 0.00000 0.00000 0.00000 0.00001 1.79564 A5 1.90721 0.00000 -0.00000 -0.00000 -0.00001 1.90721 A6 2.09473 0.00000 -0.00002 0.00002 -0.00000 2.09473 A7 2.28111 -0.00000 0.00002 -0.00001 0.00001 2.28113 A8 1.95534 0.00000 -0.00000 0.00001 0.00000 1.95534 A9 1.99862 -0.00000 -0.00001 0.00001 -0.00000 1.99862 A10 2.15879 -0.00000 0.00002 -0.00002 0.00001 2.15880 A11 2.12577 0.00000 -0.00001 0.00001 -0.00000 2.12577 A12 1.92664 0.00000 -0.00001 0.00002 0.00001 1.92664 A13 2.21141 0.00000 0.00003 -0.00000 0.00002 2.21143 A14 2.14513 -0.00000 -0.00002 -0.00001 -0.00003 2.14510 A15 1.93214 0.00000 -0.00003 0.00004 0.00001 1.93215 A16 1.88841 0.00000 0.00001 -0.00001 0.00001 1.88841 A17 1.90143 -0.00000 0.00001 -0.00002 -0.00001 1.90142 A18 1.95979 -0.00000 0.00001 -0.00001 -0.00001 1.95978 A19 1.87484 0.00000 -0.00001 0.00001 -0.00000 1.87483 A20 1.90651 0.00000 0.00001 -0.00001 0.00000 1.90651 A21 1.97045 -0.00000 0.00000 -0.00001 -0.00001 1.97044 A22 2.00846 0.00000 0.00003 -0.00002 0.00001 2.00847 A23 2.00473 0.00000 0.00000 -0.00000 -0.00000 2.00473 A24 2.12810 -0.00000 -0.00004 0.00003 -0.00001 2.12809 A25 2.10668 -0.00000 -0.00001 0.00001 -0.00001 2.10667 A26 2.03498 0.00000 0.00005 -0.00002 0.00003 2.03501 A27 2.15077 -0.00000 0.00003 0.00001 0.00005 2.15082 A28 1.94330 -0.00000 -0.00001 0.00000 -0.00001 1.94328 A29 2.08162 0.00000 -0.00003 0.00001 -0.00002 2.08160 A30 2.10307 -0.00000 -0.00003 -0.00001 -0.00004 2.10303 A31 2.10154 0.00000 -0.00001 0.00001 0.00001 2.10155 A32 2.08179 -0.00000 -0.00000 -0.00000 -0.00001 2.08178 A33 2.09977 -0.00000 0.00001 -0.00001 0.00000 2.09977 A34 2.10896 -0.00000 0.00003 -0.00001 0.00002 2.10898 A35 2.07289 0.00001 -0.00002 0.00002 0.00000 2.07290 A36 2.08500 -0.00000 -0.00001 -0.00001 -0.00002 2.08498 A37 2.02563 0.00000 -0.00000 0.00000 0.00000 2.02563 A38 2.06501 0.00000 -0.00003 0.00001 -0.00002 2.06499 A39 2.17560 -0.00000 0.00004 -0.00002 0.00002 2.17562 A40 2.14197 0.00000 -0.00001 -0.00000 -0.00001 2.14196 A41 2.05646 0.00000 -0.00001 0.00001 0.00000 2.05646 A42 2.11901 -0.00000 -0.00000 -0.00001 -0.00001 2.11901 A43 2.09848 -0.00000 -0.00000 0.00001 0.00001 2.09849 A44 2.18860 0.00000 -0.00001 0.00001 0.00000 2.18860 A45 2.02804 -0.00000 0.00003 -0.00000 0.00003 2.02806 A46 2.15008 0.00000 0.00002 -0.00001 0.00001 2.15010 A47 1.93212 -0.00000 0.00003 -0.00002 0.00001 1.93212 A48 1.93848 -0.00000 -0.00002 0.00000 -0.00001 1.93847 A49 1.98905 0.00000 0.00000 -0.00001 -0.00001 1.98904 A50 2.19541 0.00001 -0.00000 0.00001 0.00001 2.19542 A51 2.09847 -0.00001 0.00000 -0.00000 -0.00000 2.09847 A52 1.93423 0.00001 -0.00000 0.00001 0.00000 1.93423 A53 2.10077 -0.00001 0.00002 -0.00001 0.00001 2.10078 A54 2.24817 -0.00000 -0.00001 0.00000 -0.00001 2.24816 A55 1.99303 -0.00000 0.00000 -0.00001 -0.00000 1.99303 A56 2.07723 -0.00000 -0.00000 -0.00000 -0.00000 2.07723 A57 2.21292 0.00000 -0.00000 0.00001 0.00000 2.21292 A58 2.12091 0.00000 0.00000 0.00001 0.00001 2.12091 A59 2.08831 -0.00000 -0.00000 -0.00000 -0.00001 2.08831 A60 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A61 2.10897 0.00000 -0.00000 0.00000 0.00000 2.10897 A62 2.10097 -0.00000 0.00000 0.00000 0.00001 2.10098 A63 2.07324 -0.00000 -0.00000 -0.00000 -0.00001 2.07324 A64 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A65 2.09949 0.00000 0.00000 -0.00000 0.00000 2.09949 A66 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 -0.00000 0.00001 -0.00000 0.00000 2.09294 A68 2.09417 0.00000 -0.00001 0.00000 -0.00001 2.09417 A69 2.09608 -0.00000 0.00000 -0.00000 0.00000 2.09608 A70 2.09109 -0.00000 -0.00000 -0.00000 -0.00001 2.09108 A71 2.09250 0.00000 -0.00000 0.00000 0.00000 2.09250 A72 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A73 2.10861 0.00000 -0.00000 0.00001 0.00000 2.10862 A74 2.07543 -0.00000 -0.00001 -0.00000 -0.00001 2.07542 A75 2.09914 -0.00000 0.00001 -0.00000 0.00001 2.09915 A76 3.14123 -0.00000 0.00004 -0.00001 0.00003 3.14126 A77 3.14197 -0.00000 0.00005 -0.00006 -0.00001 3.14196 D1 0.01017 0.00000 -0.00004 0.00018 0.00014 0.01031 D2 3.12733 0.00000 -0.00001 0.00011 0.00010 3.12743 D3 -0.00894 -0.00000 0.00006 -0.00019 -0.00013 -0.00908 D4 3.13798 -0.00000 0.00013 -0.00006 0.00007 3.13804 D5 -0.80991 -0.00000 0.00004 -0.00011 -0.00007 -0.80998 D6 1.74276 -0.00000 0.00001 -0.00009 -0.00009 1.74267 D7 2.96406 -0.00000 0.00006 -0.00010 -0.00005 2.96401 D8 -0.00845 0.00000 -0.00001 0.00004 0.00003 -0.00842 D9 3.13373 0.00000 -0.00000 0.00003 0.00002 3.13376 D10 0.00828 -0.00000 0.00001 -0.00009 -0.00008 0.00820 D11 -3.12910 0.00000 -0.00000 0.00000 0.00000 -3.12910 D12 0.00044 -0.00000 0.00001 -0.00008 -0.00008 0.00037 D13 3.12671 0.00000 0.00002 0.00004 0.00006 3.12677 D14 0.00507 0.00000 0.00000 0.00002 0.00003 0.00510 D15 -3.13710 0.00000 -0.00000 0.00004 0.00004 -3.13707 D16 -0.00580 0.00000 -0.00001 0.00011 0.00010 -0.00570 D17 3.13177 -0.00000 0.00000 0.00002 0.00003 3.13180 D18 -3.12989 -0.00000 -0.00003 -0.00003 -0.00005 -3.12994 D19 0.00768 -0.00000 -0.00001 -0.00012 -0.00013 0.00755 D20 -0.87622 -0.00000 0.00001 -0.00005 -0.00005 -0.87626 D21 -3.03061 -0.00000 0.00001 -0.00006 -0.00005 -3.03066 D22 1.18171 0.00000 -0.00002 -0.00003 -0.00005 1.18166 D23 2.24630 0.00000 0.00002 0.00010 0.00012 2.24642 D24 0.09190 0.00000 0.00002 0.00010 0.00012 0.09202 D25 -1.97896 0.00000 -0.00000 0.00012 0.00012 -1.97884 D26 -0.00840 -0.00000 0.00001 -0.00012 -0.00011 -0.00851 D27 -3.12706 -0.00000 -0.00002 -0.00005 -0.00007 -3.12713 D28 0.00126 -0.00000 0.00003 -0.00003 0.00000 0.00127 D29 -3.13991 0.00000 -0.00004 0.00003 -0.00001 -3.13992 D30 1.14505 -0.00000 -0.00004 0.00004 0.00001 1.14506 D31 -1.36199 0.00000 -0.00003 0.00005 0.00002 -1.36197 D32 -2.67002 -0.00000 -0.00005 0.00003 -0.00001 -2.67004 D33 -3.02548 -0.00000 -0.00004 0.00005 0.00002 -3.02546 D34 0.75066 0.00000 -0.00003 0.00006 0.00003 0.75069 D35 -0.55737 -0.00000 -0.00005 0.00004 -0.00001 -0.55738 D36 -0.92905 0.00000 -0.00003 0.00004 0.00001 -0.92903 D37 2.84710 0.00000 -0.00002 0.00005 0.00003 2.84712 D38 1.53906 -0.00000 -0.00004 0.00003 -0.00001 1.53906 D39 -0.04214 0.00000 0.00007 -0.00002 0.00005 -0.04210 D40 -2.56495 0.00000 -0.00005 -0.00002 -0.00007 -2.56502 D41 2.45228 -0.00000 0.00006 -0.00003 0.00003 2.45231 D42 -0.07052 -0.00000 -0.00006 -0.00002 -0.00009 -0.07061 D43 0.09856 -0.00000 -0.00003 0.00001 -0.00002 0.09854 D44 2.66864 0.00000 -0.00004 0.00004 -0.00000 2.66864 D45 -2.35729 0.00000 -0.00002 0.00002 0.00000 -2.35728 D46 0.21279 0.00000 -0.00003 0.00005 0.00002 0.21282 D47 -2.86636 0.00000 -0.00020 0.00003 -0.00016 -2.86652 D48 0.28927 0.00000 -0.00017 0.00001 -0.00016 0.28911 D49 -0.27269 -0.00000 -0.00008 0.00003 -0.00004 -0.27273 D50 2.88294 -0.00000 -0.00006 0.00001 -0.00004 2.88289 D51 2.30202 -0.00000 -0.00021 0.00004 -0.00017 2.30185 D52 -0.82554 -0.00000 -0.00019 0.00001 -0.00017 -0.82571 D53 0.05867 0.00000 0.00029 -0.00011 0.00017 0.05885 D54 3.05671 0.00000 0.00024 -0.00006 0.00017 3.05688 D55 -2.49232 -0.00000 0.00016 -0.00010 0.00005 -2.49227 D56 0.50571 -0.00000 0.00010 -0.00005 0.00005 0.50577 D57 1.22407 -0.00000 0.00029 -0.00012 0.00017 1.22425 D58 -2.06108 0.00000 0.00024 -0.00006 0.00017 -2.06091 D59 -0.20602 0.00000 0.00012 -0.00005 0.00007 -0.20594 D60 -2.56120 0.00000 0.00010 -0.00002 0.00007 -2.56113 D61 2.31625 -0.00000 -0.00002 -0.00004 -0.00006 2.31619 D62 -0.03893 -0.00000 -0.00004 -0.00002 -0.00006 -0.03899 D63 3.13518 0.00000 0.00001 -0.00001 0.00000 3.13518 D64 -0.20198 0.00000 0.00004 -0.00003 0.00001 -0.20197 D65 -0.02059 0.00000 -0.00001 0.00002 0.00000 -0.02059 D66 2.92543 0.00000 0.00002 -0.00000 0.00001 2.92545 D67 -2.83997 0.00000 0.00003 0.00001 0.00004 -2.83993 D68 0.48914 0.00000 -0.00001 0.00004 0.00003 0.48917 D69 0.49314 0.00000 -0.00001 0.00004 0.00003 0.49317 D70 -2.46093 0.00000 -0.00004 0.00006 0.00002 -2.46091 D71 -0.26531 -0.00000 0.00003 -0.00006 -0.00003 -0.26534 D72 2.67543 -0.00000 0.00006 -0.00008 -0.00002 2.67541 D73 2.74839 0.00000 -0.00014 0.00012 -0.00001 2.74838 D74 -0.24441 0.00000 -0.00008 0.00007 -0.00001 -0.24442 D75 -0.10674 0.00000 -0.00025 0.00016 -0.00009 -0.10683 D76 3.00902 0.00000 -0.00022 0.00009 -0.00013 3.00888 D77 1.22908 0.00000 -0.00030 0.00017 -0.00013 1.22895 D78 -1.93836 0.00000 -0.00027 0.00009 -0.00017 -1.93853 D79 -2.70136 0.00000 -0.00025 0.00013 -0.00012 -2.70148 D80 0.41439 -0.00000 -0.00022 0.00006 -0.00016 0.41423 D81 0.00641 0.00000 -0.00006 0.00017 0.00010 0.00652 D82 -3.13564 0.00000 0.00002 0.00010 0.00012 -3.13552 D83 -3.14108 0.00000 -0.00014 0.00003 -0.00011 -3.14119 D84 0.00005 -0.00000 -0.00006 -0.00004 -0.00010 -0.00005 D85 -3.12307 -0.00000 -0.00103 -0.00014 -0.00118 -3.12424 D86 0.01858 -0.00000 -0.00104 -0.00013 -0.00117 0.01741 D87 0.01901 -0.00000 -0.00112 -0.00007 -0.00119 0.01781 D88 -3.12253 -0.00000 -0.00113 -0.00006 -0.00119 -3.12372 D89 -3.14071 -0.00000 -0.00007 0.00000 -0.00006 -3.14077 D90 0.00214 -0.00000 -0.00014 -0.00000 -0.00014 0.00200 D91 0.00083 -0.00000 -0.00006 -0.00001 -0.00007 0.00076 D92 -3.13951 -0.00000 -0.00013 -0.00001 -0.00014 -3.13965 D93 3.14112 -0.00000 0.00005 -0.00001 0.00005 3.14117 D94 -0.00021 0.00000 0.00005 -0.00000 0.00005 -0.00016 D95 -0.00042 0.00000 0.00005 0.00000 0.00005 -0.00037 D96 3.14144 0.00000 0.00005 0.00001 0.00005 3.14149 D97 -0.00067 0.00000 0.00003 0.00001 0.00004 -0.00063 D98 -3.14155 0.00000 -0.00001 0.00000 -0.00000 -3.14156 D99 3.13969 0.00000 0.00010 0.00001 0.00011 3.13980 D100 -0.00120 0.00000 0.00006 0.00001 0.00007 -0.00113 D101 0.00008 0.00000 0.00001 0.00000 0.00001 0.00010 D102 -3.14100 -0.00000 -0.00000 -0.00000 -0.00001 -3.14100 D103 3.14097 0.00000 0.00005 0.00001 0.00005 3.14103 D104 -0.00011 -0.00000 0.00003 0.00000 0.00003 -0.00007 D105 0.00032 -0.00000 -0.00002 -0.00000 -0.00003 0.00029 D106 3.14153 -0.00000 -0.00002 -0.00000 -0.00002 3.14152 D107 3.14140 0.00000 -0.00001 -0.00000 -0.00001 3.14139 D108 -0.00057 0.00000 -0.00000 0.00000 0.00000 -0.00057 D109 -0.00015 0.00000 -0.00001 0.00000 -0.00000 -0.00015 D110 3.14117 -0.00000 -0.00001 -0.00000 -0.00001 3.14117 D111 -3.14136 -0.00000 -0.00001 -0.00000 -0.00001 -3.14137 D112 -0.00004 -0.00000 -0.00001 -0.00000 -0.00002 -0.00005 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.004396 0.000006 NO RMS Displacement 0.000768 0.000004 NO Predicted change in Energy=-8.397547D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704015 5.287985 7.303271 2 9 0 -1.133025 7.891737 3.765622 3 9 0 3.823053 9.715725 3.919950 4 8 0 3.136434 5.682865 4.877021 5 1 0 3.383892 5.429914 3.961594 6 7 0 5.343892 7.383452 0.976157 7 7 0 4.519791 5.986745 2.532926 8 7 0 5.006036 7.108617 3.117021 9 7 0 2.010128 7.549681 8.469518 10 7 0 -0.422338 9.362263 15.450479 11 6 0 4.742599 6.202504 1.250651 12 6 0 5.487396 7.926921 2.170976 13 6 0 4.928931 7.269307 4.559519 14 6 0 3.522352 6.995590 5.054937 15 6 0 2.376078 8.048213 4.911685 16 6 0 1.037634 7.526214 4.551229 17 6 0 0.081806 8.357139 4.102003 18 6 0 0.275223 9.788992 4.207540 19 6 0 1.551375 10.216395 4.186900 20 6 0 2.586259 9.400797 4.372534 21 6 0 3.025036 7.624245 6.286452 22 6 0 2.275030 6.935089 7.356323 23 6 0 1.066246 5.490421 8.882804 24 6 0 1.322067 6.746544 9.352143 25 6 0 0.939880 7.292686 10.667462 26 6 0 0.258447 6.516835 11.611680 27 6 0 -0.094103 7.043934 12.841099 28 6 0 0.233142 8.368082 13.148984 29 6 0 0.914074 9.152918 12.214783 30 6 0 1.261638 8.615486 10.987308 31 6 0 -0.129665 8.918488 14.422459 32 1 0 4.461504 5.483117 0.494987 33 1 0 5.920881 8.890503 2.393915 34 1 0 0.833277 6.470564 4.665819 35 1 0 -0.580325 10.407342 4.472647 36 1 0 3.628625 8.430068 6.690290 37 1 0 0.549362 4.678049 9.370866 38 1 0 -0.001798 5.488215 11.390815 39 1 0 -0.621787 6.435061 13.565913 40 1 0 1.167468 10.179292 12.453841 41 1 0 1.788924 9.216934 10.257818 42 1 0 5.265007 8.271123 4.807430 43 1 0 5.590540 6.539948 5.033626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229080 0.000000 3 F 5.961717 5.283319 0.000000 4 O 2.845074 4.933823 4.201356 0.000000 5 H 3.742851 5.147963 4.308454 0.981441 0.000000 6 N 7.594212 7.070356 4.051959 4.793914 4.070718 7 N 5.583283 6.091212 4.039131 2.738759 1.908250 8 N 5.634069 6.222703 2.973409 2.936968 2.482478 9 N 2.563027 5.667720 5.355092 4.202333 5.167400 10 N 9.354043 11.798449 12.292330 11.747376 12.725770 11 C 6.834000 6.610715 4.507045 4.000045 3.129248 12 C 6.900610 6.809854 3.004792 4.229124 3.723719 13 C 4.674815 6.145324 2.759887 2.414674 2.475484 14 C 3.358165 4.913039 2.962727 1.379795 1.914657 15 C 3.713517 3.694828 2.420304 2.484796 2.962068 16 C 3.609359 2.337209 3.598754 2.812302 3.201105 17 C 4.722222 1.343713 3.984448 4.133176 4.414990 18 C 5.646597 2.403753 3.560221 5.049259 5.359652 19 C 5.833035 3.575963 2.341463 4.851966 5.130232 20 C 5.126675 4.059394 1.354131 3.792126 4.070995 21 C 2.870040 4.869868 3.257522 2.401637 3.216960 22 C 1.744083 5.042137 4.683692 2.908095 3.875475 23 C 1.715416 6.065365 7.076941 4.513203 5.439986 24 C 2.543847 6.208717 6.676802 4.944700 5.919684 25 C 3.990051 7.231265 7.727400 6.398873 7.376434 26 C 4.707667 8.086234 9.061017 7.371157 8.335084 27 C 6.081457 9.174007 10.102943 8.701460 9.671975 28 C 6.769255 9.494250 9.993931 9.168689 10.147323 29 C 6.299576 8.784617 8.808130 8.415634 9.384875 30 C 4.983983 7.642707 7.597297 7.032121 8.000780 31 C 8.199132 10.753098 11.249989 10.594906 11.573458 32 H 7.348098 6.913556 5.482058 4.582350 3.630625 33 H 7.406880 7.255115 2.722252 4.920152 4.568325 34 H 3.018747 2.587746 4.475058 2.443278 2.843330 35 H 6.280005 2.670886 4.491496 6.024824 6.383650 36 H 3.735312 5.613982 3.060310 3.328261 4.062831 37 H 2.445443 6.676599 8.112196 5.281783 6.153055 38 H 4.433724 8.074661 9.397614 7.232973 8.164534 39 H 6.778335 9.921138 11.115933 9.496677 10.454603 40 H 7.123281 9.274174 8.949543 9.027894 9.979347 41 H 4.916624 7.241722 6.674956 6.577112 7.518502 42 H 5.273424 6.493389 2.225697 3.351826 3.510910 43 H 4.671593 6.974346 3.801296 2.604180 2.692716 6 7 8 9 10 6 N 0.000000 7 N 2.247991 0.000000 8 N 2.184715 1.355064 0.000000 9 N 8.203175 6.632066 6.149734 0.000000 10 N 15.705767 14.236640 13.662370 7.611580 0.000000 11 C 1.353343 1.319253 2.091358 7.835390 15.436832 12 C 1.320434 2.198079 1.340273 7.204536 14.605833 13 C 3.609114 2.432989 1.453467 4.887343 12.313796 14 C 4.483848 2.893647 2.443278 3.775342 11.367894 15 C 4.973752 3.808366 3.319689 3.611181 10.982898 16 C 5.598695 4.309168 4.240231 4.037237 11.148822 17 C 6.197462 5.270340 5.174654 4.842066 11.404049 18 C 6.474556 5.939510 5.545650 5.117505 11.272638 19 C 5.719932 5.425593 4.768397 5.065830 11.467053 20 C 4.817634 4.333411 3.561702 4.532531 11.479286 21 C 5.799509 4.359433 3.772999 2.408605 9.944068 22 C 7.094044 5.404022 5.045808 1.298885 8.870307 23 C 9.186778 7.245291 7.168316 2.302666 7.767973 24 C 9.313317 7.569970 7.251170 1.377492 6.861096 25 C 10.645419 8.982868 8.577684 2.458136 5.386654 26 C 11.820623 10.043098 9.749310 3.742772 4.826625 27 C 13.056182 11.343019 10.980587 4.877938 3.505889 28 C 13.238843 11.693878 11.180654 5.071967 2.591319 29 C 12.209054 10.805748 10.182956 4.218851 3.507072 30 C 10.881445 9.434109 8.844918 2.834685 4.828390 31 C 14.598603 13.098609 12.548465 6.472237 1.157333 32 H 2.149745 2.100056 3.132703 8.594945 16.203901 33 H 2.148059 3.227102 2.129540 7.348792 14.523527 34 H 5.898526 4.286455 4.496421 4.125240 11.235987 35 H 7.514366 7.022491 6.627725 5.554426 11.028597 36 H 6.057134 4.903843 4.051141 2.561302 9.696401 37 H 10.038818 8.014637 8.054823 3.345525 7.736134 38 H 11.858897 9.957685 9.806109 4.102617 5.627253 39 H 13.963908 12.180460 11.887196 5.843167 3.487102 40 H 12.529823 11.280074 10.551770 4.847654 3.489249 41 H 10.106863 8.807140 8.110844 2.454929 5.645753 42 H 3.933552 3.308639 2.067841 4.952334 12.116558 43 H 4.151553 2.775975 2.082884 5.064017 12.354392 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481580 2.539582 0.000000 14 C 4.073154 3.611925 1.516187 0.000000 15 C 4.733945 4.148072 2.692169 1.562844 0.000000 16 C 5.135445 5.062268 3.899777 2.590195 1.481163 17 C 5.873300 5.756246 4.988719 3.820897 2.452490 18 C 6.446980 5.897598 5.303744 4.366351 2.817752 19 C 5.909043 4.979749 4.498006 3.874509 2.430322 20 C 4.962362 3.928838 3.172747 2.669637 1.471171 21 C 5.507329 4.805411 2.594821 1.469408 1.578252 22 C 6.626070 6.179874 3.870013 2.618367 2.688030 23 C 8.501317 8.398317 6.064286 4.790674 4.901810 24 C 8.810801 8.385250 6.020963 4.834176 4.745835 25 C 10.213986 9.657765 7.295207 6.185294 5.980172 26 C 11.294130 10.883802 8.491915 7.339835 7.191621 27 C 12.587302 12.074118 9.688458 8.585185 8.365762 28 C 12.907179 12.178606 9.850718 8.843994 8.517486 29 C 11.982268 11.103891 8.847041 7.919632 7.529480 30 C 10.618007 9.800962 7.521815 6.551940 6.202981 31 C 14.304268 13.514193 11.206551 10.236466 9.873751 32 H 1.080536 3.135852 4.464233 4.895173 5.516877 33 H 3.149720 1.079861 2.881333 4.052736 4.428797 34 H 5.197887 5.477777 4.174167 2.767344 2.220284 35 H 7.509690 6.947476 6.340876 5.367595 3.807698 36 H 5.982697 4.912473 2.752880 2.177935 2.208647 37 H 9.265263 9.315458 7.003164 5.730350 5.880407 38 H 11.217952 11.003816 8.611097 7.405077 7.361183 39 H 13.434896 13.015082 10.612332 9.482869 9.299738 40 H 12.414019 11.378588 9.216124 8.391973 7.930091 41 H 9.946861 8.985535 6.791429 5.916850 5.503798 42 H 4.147622 2.668112 1.085376 2.173726 2.899391 43 H 3.891501 3.182624 1.092918 2.117892 3.552816 16 17 18 19 20 16 C 0.000000 17 C 1.343818 0.000000 18 C 2.412375 1.448707 0.000000 19 C 2.762922 2.371429 1.345981 0.000000 20 C 2.438080 2.726664 2.349214 1.330656 0.000000 21 C 2.640147 3.737855 4.070563 3.646785 2.647970 22 C 3.122359 4.174093 4.696682 4.619079 3.883243 23 C 4.786210 5.660675 6.400118 6.679947 6.159871 24 C 4.872121 5.629941 6.067892 6.226732 5.782711 25 C 6.121470 6.706310 6.957291 7.135804 6.839650 26 C 7.174674 7.733897 8.094973 8.395581 8.132723 27 C 8.380654 8.838961 9.066977 9.363080 9.189980 28 C 8.676251 9.048252 9.053737 9.245158 9.144929 29 C 7.835272 8.194091 8.057832 8.123056 8.022376 30 C 6.531447 6.990434 6.950927 6.992311 6.791654 31 C 10.037041 10.337874 10.259936 10.453571 10.421606 32 H 5.687726 6.360214 7.060351 6.671055 5.822381 33 H 5.510117 6.107113 5.997497 4.905646 3.910886 34 H 1.081337 2.107548 3.396087 3.843992 3.427131 35 H 3.305278 2.186122 1.088393 2.159226 3.324215 36 H 3.479334 4.391409 4.388169 3.711185 2.720448 37 H 5.619551 6.443231 7.270270 7.651851 7.171933 38 H 7.212059 7.833549 8.376924 8.755823 8.441718 39 H 9.230863 9.682717 9.981614 10.343453 10.178673 40 H 8.337082 8.616965 8.303608 8.275934 8.241756 41 H 5.999010 6.445739 6.262939 6.157224 5.941895 42 H 4.300141 5.231691 5.249927 4.237948 2.939555 43 H 4.683416 5.875054 6.284211 5.527030 4.200858 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889872 2.424535 0.000000 24 C 3.615097 2.219682 1.365126 0.000000 25 C 4.863235 3.588056 2.539515 1.474585 0.000000 26 C 6.102330 4.727538 3.025365 2.507900 1.399230 27 C 7.282114 5.975568 4.407711 3.777140 2.419854 28 C 7.445959 6.306956 5.212992 4.269794 2.795336 29 C 6.475964 5.511407 4.953698 3.761887 2.419779 30 C 5.117634 4.127318 3.772684 2.484021 1.398438 31 C 8.821667 7.723129 6.623415 5.703768 4.229322 32 H 6.339474 7.346210 9.048939 9.481641 10.915842 33 H 5.014097 6.460755 8.788271 8.611770 9.788511 34 H 2.959940 3.087596 4.335656 4.719822 6.058628 35 H 4.902464 5.340897 6.807113 6.389838 7.098439 36 H 1.084783 2.123860 4.473748 3.903834 4.933648 37 H 4.931799 3.482893 1.079501 2.208188 2.944485 38 H 6.307049 4.853300 2.725958 2.737187 2.160119 39 H 8.228246 6.870269 5.066885 4.650962 3.402256 40 H 6.929322 6.142983 5.894749 4.629059 3.402269 41 H 4.453805 3.723143 4.037304 2.672270 2.142758 42 H 2.761055 4.149916 6.478469 6.206894 7.348744 43 H 3.054027 4.067390 6.032156 6.075536 7.344069 26 27 28 29 30 26 C 0.000000 27 C 1.383327 0.000000 28 C 2.406461 1.398302 0.000000 29 C 2.782537 2.420021 1.397271 0.000000 30 C 2.408437 2.782867 2.406627 1.384315 0.000000 31 C 3.717398 2.452736 1.433986 2.453199 3.718575 32 H 11.929590 13.252025 13.650116 12.783008 11.407877 33 H 11.075407 12.195634 12.177634 11.026623 9.779088 34 H 6.969761 8.247666 8.713485 8.011767 6.689201 35 H 8.173456 9.032159 8.949812 7.984201 7.003170 36 H 6.264076 7.322056 7.297113 6.197686 4.909314 37 H 2.913248 4.248997 5.290606 5.314634 4.315511 38 H 1.083775 2.128874 3.382305 3.866237 3.396897 39 H 2.144884 1.083759 2.154369 3.401642 3.866620 40 H 3.866412 3.401763 2.153292 1.083882 2.145944 41 H 3.386124 3.865366 3.391142 2.144568 1.082555 42 H 8.627920 9.734777 9.742206 8.635801 7.371325 43 H 8.467736 9.670873 9.894585 8.959127 7.648109 31 32 33 34 35 31 C 0.000000 32 H 15.061709 0.000000 33 H 13.464611 4.164851 0.000000 34 H 10.105030 5.615596 6.074649 0.000000 35 H 10.070678 8.092577 6.991967 4.187339 0.000000 36 H 8.611024 6.910860 4.891347 3.968893 5.151971 37 H 6.630309 9.733150 9.760933 5.042935 7.621912 38 H 4.579736 11.774555 11.295924 6.847477 8.508440 39 H 2.672688 14.056854 13.177603 9.018323 9.923116 40 H 2.673507 13.263442 11.200804 8.632475 8.173508 41 H 4.595029 10.788741 8.889353 6.302878 6.363852 42 H 11.044019 5.197668 2.576597 4.785634 6.232448 43 H 11.248483 4.794878 3.549972 4.771965 7.304177 36 37 38 39 40 36 H 0.000000 37 H 5.544817 0.000000 38 H 6.627926 2.245071 0.000000 39 H 8.325878 4.696499 2.451929 0.000000 40 H 6.506581 6.336439 4.950091 4.296208 0.000000 41 H 4.090344 4.787972 4.288789 4.949125 2.476864 42 H 2.499635 7.481473 8.878332 10.711513 8.882485 43 H 3.188448 6.905925 8.531954 10.554806 9.373792 41 42 43 41 H 0.000000 42 H 6.533333 0.000000 43 H 6.993620 1.775979 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193294 0.0637138 0.0615743 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.7978924719 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000833 -0.000675 0.000448 Rot= 1.000000 0.000014 -0.000008 -0.000036 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2859. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3212 1146. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2859. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1682 195. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512378 A.U. after 7 cycles NFock= 7 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 -0.000009491 -0.000005683 -0.000002442 2 9 -0.000008575 -0.000006483 -0.000002443 3 9 -0.000008372 -0.000004633 0.000005784 4 8 0.000005865 -0.000013741 -0.000016185 5 1 -0.000007066 0.000002385 0.000011240 6 7 0.000011754 0.000000940 -0.000020322 7 7 -0.000002863 0.000010865 0.000000477 8 7 -0.000000717 -0.000003688 -0.000012715 9 7 -0.000006150 0.000000329 0.000001956 10 7 0.000005896 -0.000012135 -0.000023488 11 6 -0.000005933 -0.000009573 0.000013087 12 6 -0.000007619 -0.000005000 0.000026478 13 6 -0.000004212 -0.000005451 0.000002893 14 6 0.000008342 0.000021496 -0.000003832 15 6 -0.000002577 -0.000013766 0.000006173 16 6 -0.000005987 0.000010064 -0.000000843 17 6 0.000014385 0.000003438 0.000000161 18 6 0.000000948 0.000003765 0.000001789 19 6 -0.000001210 -0.000004684 -0.000004695 20 6 0.000016832 0.000013545 -0.000005046 21 6 -0.000000569 -0.000004238 0.000004407 22 6 0.000003748 -0.000002938 0.000002134 23 6 0.000010433 0.000007012 -0.000002372 24 6 -0.000004344 0.000003364 0.000000129 25 6 0.000001385 0.000007220 0.000000366 26 6 0.000002928 0.000001934 -0.000010604 27 6 -0.000002042 0.000008813 0.000008966 28 6 -0.000003534 -0.000007813 0.000001339 29 6 -0.000001182 0.000007260 0.000008555 30 6 -0.000002054 -0.000018568 -0.000006686 31 6 -0.000005772 0.000013927 0.000022051 32 1 0.000000811 0.000000809 -0.000003016 33 1 -0.000000120 0.000001690 0.000000970 34 1 -0.000000376 -0.000001541 -0.000002028 35 1 0.000005082 0.000003115 0.000003238 36 1 0.000001558 0.000002558 -0.000001317 37 1 -0.000000793 -0.000002312 -0.000002232 38 1 -0.000002122 -0.000000755 -0.000000673 39 1 -0.000000894 0.000000865 -0.000000949 40 1 -0.000000260 -0.000002642 0.000000270 41 1 0.000001271 0.000001309 -0.000001651 42 1 -0.000001852 0.000001427 0.000000941 43 1 0.000005447 -0.000002487 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026478 RMS 0.000007658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026966 RMS 0.000003884 Search for a local minimum. Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -8.98D-09 DEPred=-8.40D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.52D-03 DXMaxT set to 2.44D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00057 0.00237 0.00508 0.01026 0.01097 Eigenvalues --- 0.01444 0.01459 0.01555 0.01763 0.01803 Eigenvalues --- 0.01861 0.01885 0.01969 0.02096 0.02119 Eigenvalues --- 0.02132 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02226 0.02235 0.02239 0.02344 0.02397 Eigenvalues --- 0.02436 0.02507 0.02535 0.02539 0.02621 Eigenvalues --- 0.02982 0.03311 0.03992 0.04679 0.04856 Eigenvalues --- 0.05504 0.05653 0.05797 0.06600 0.07081 Eigenvalues --- 0.08559 0.08936 0.09310 0.11259 0.12771 Eigenvalues --- 0.13133 0.15816 0.15892 0.15944 0.15992 Eigenvalues --- 0.16000 0.16000 0.16009 0.16115 0.16284 Eigenvalues --- 0.16823 0.17905 0.18049 0.20572 0.21152 Eigenvalues --- 0.22038 0.22723 0.22927 0.23129 0.23642 Eigenvalues --- 0.23945 0.24141 0.24365 0.24672 0.24998 Eigenvalues --- 0.25077 0.25506 0.25909 0.26393 0.28097 Eigenvalues --- 0.29666 0.30194 0.31610 0.31994 0.33020 Eigenvalues --- 0.33280 0.33486 0.34544 0.34994 0.35104 Eigenvalues --- 0.35255 0.35324 0.35382 0.35434 0.35475 Eigenvalues --- 0.35504 0.35634 0.35701 0.35822 0.35848 Eigenvalues --- 0.35975 0.36230 0.36501 0.40428 0.42216 Eigenvalues --- 0.42754 0.43683 0.45626 0.46049 0.46638 Eigenvalues --- 0.47047 0.47767 0.48189 0.49705 0.49992 Eigenvalues --- 0.50923 0.51568 0.52529 0.53077 0.54402 Eigenvalues --- 0.56258 0.56495 0.57189 0.59054 0.61256 Eigenvalues --- 0.64997 0.66836 1.62395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.50839964D-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: 1.84997 -0.84997 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061267 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29584 0.00000 0.00001 0.00000 0.00002 3.29585 R2 3.24167 -0.00000 -0.00001 -0.00000 -0.00001 3.24166 R3 2.53925 0.00001 -0.00002 0.00001 -0.00001 2.53924 R4 2.55894 -0.00001 0.00002 -0.00001 0.00001 2.55894 R5 1.85465 -0.00001 -0.00001 -0.00001 -0.00002 1.85463 R6 2.60743 0.00001 0.00001 0.00001 0.00002 2.60746 R7 2.55745 0.00001 0.00001 0.00001 0.00002 2.55747 R8 2.49526 0.00001 -0.00001 0.00001 0.00000 2.49526 R9 2.56070 -0.00001 0.00000 -0.00001 -0.00001 2.56069 R10 2.49303 -0.00000 -0.00001 -0.00000 -0.00001 2.49302 R11 2.53275 -0.00001 0.00001 -0.00001 -0.00001 2.53274 R12 2.74665 -0.00000 -0.00000 -0.00000 -0.00001 2.74665 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00001 0.00000 -0.00000 0.00000 2.60308 R15 2.18704 -0.00003 0.00002 -0.00001 0.00001 2.18705 R16 2.04192 0.00000 -0.00000 0.00000 0.00000 2.04192 R17 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 R18 2.86518 -0.00001 0.00002 -0.00002 -0.00001 2.86517 R19 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05107 R20 2.06532 0.00000 -0.00000 0.00000 0.00000 2.06532 R21 2.95335 -0.00000 -0.00005 -0.00000 -0.00006 2.95329 R22 2.77678 0.00000 -0.00000 0.00000 0.00000 2.77678 R23 2.79899 -0.00000 0.00000 -0.00001 -0.00000 2.79899 R24 2.78011 0.00001 -0.00001 0.00001 -0.00000 2.78011 R25 2.98246 -0.00000 0.00004 -0.00001 0.00003 2.98250 R26 2.53945 -0.00001 -0.00000 -0.00000 -0.00001 2.53944 R27 2.04343 0.00000 0.00000 0.00000 0.00000 2.04343 R28 2.73766 0.00000 0.00002 -0.00000 0.00002 2.73768 R29 2.54354 -0.00000 -0.00000 0.00000 -0.00000 2.54354 R30 2.05677 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51458 -0.00000 -0.00001 0.00000 -0.00000 2.51457 R32 2.79147 -0.00000 -0.00000 0.00000 -0.00000 2.79147 R33 2.04994 0.00000 -0.00000 0.00000 0.00000 2.04994 R34 2.57971 -0.00000 -0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 -0.00000 0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64416 -0.00000 -0.00000 -0.00000 -0.00000 2.64416 R38 2.64266 -0.00001 0.00000 -0.00001 -0.00001 2.64266 R39 2.61411 0.00001 0.00000 0.00001 0.00001 2.61412 R40 2.04804 0.00000 -0.00000 0.00000 -0.00000 2.04804 R41 2.64241 -0.00001 -0.00000 -0.00000 -0.00001 2.64240 R42 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04800 R43 2.64046 -0.00000 0.00000 -0.00000 0.00000 2.64046 R44 2.70984 -0.00000 -0.00001 0.00000 -0.00001 2.70984 R45 2.61598 0.00001 -0.00000 0.00001 0.00001 2.61598 R46 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R47 2.04573 0.00000 -0.00000 0.00000 0.00000 2.04573 A1 1.55306 -0.00001 -0.00000 -0.00001 -0.00001 1.55306 A2 1.87021 0.00000 -0.00001 0.00002 0.00001 1.87021 A3 1.79662 -0.00001 -0.00000 -0.00001 -0.00001 1.79661 A4 1.79564 0.00000 0.00000 -0.00000 0.00000 1.79565 A5 1.90721 0.00001 -0.00001 0.00001 0.00000 1.90721 A6 2.09473 0.00000 -0.00000 -0.00000 -0.00000 2.09472 A7 2.28113 -0.00001 0.00001 -0.00001 0.00000 2.28113 A8 1.95534 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99862 0.00000 -0.00000 0.00000 0.00000 1.99862 A10 2.15880 -0.00000 0.00000 -0.00001 -0.00001 2.15879 A11 2.12577 0.00000 -0.00000 0.00001 0.00000 2.12577 A12 1.92664 0.00000 0.00001 0.00000 0.00001 1.92665 A13 2.21143 -0.00000 0.00002 -0.00000 0.00001 2.21144 A14 2.14510 -0.00000 -0.00002 0.00000 -0.00002 2.14508 A15 1.93215 -0.00001 0.00001 -0.00003 -0.00002 1.93213 A16 1.88841 0.00000 0.00000 0.00000 0.00001 1.88842 A17 1.90142 -0.00000 -0.00001 0.00001 0.00000 1.90142 A18 1.95978 -0.00000 -0.00001 -0.00000 -0.00001 1.95978 A19 1.87483 0.00000 -0.00000 0.00001 0.00001 1.87485 A20 1.90651 -0.00000 0.00000 0.00000 0.00001 1.90652 A21 1.97044 -0.00000 -0.00001 -0.00001 -0.00001 1.97043 A22 2.00847 0.00000 0.00001 -0.00001 -0.00000 2.00846 A23 2.00473 0.00000 -0.00000 0.00002 0.00002 2.00474 A24 2.12809 -0.00000 -0.00001 -0.00001 -0.00002 2.12807 A25 2.10667 0.00000 -0.00000 0.00002 0.00001 2.10668 A26 2.03501 0.00000 0.00003 0.00000 0.00003 2.03504 A27 2.15082 -0.00001 0.00004 -0.00004 -0.00000 2.15082 A28 1.94328 0.00000 -0.00001 0.00001 -0.00001 1.94328 A29 2.08160 0.00000 -0.00002 0.00002 -0.00000 2.08160 A30 2.10303 -0.00000 -0.00003 0.00001 -0.00002 2.10301 A31 2.10155 0.00000 0.00001 0.00000 0.00001 2.10155 A32 2.08178 -0.00000 -0.00001 0.00000 -0.00000 2.08178 A33 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A34 2.10898 -0.00001 0.00002 -0.00001 0.00000 2.10898 A35 2.07290 0.00001 0.00000 0.00001 0.00002 2.07291 A36 2.08498 -0.00000 -0.00002 -0.00000 -0.00002 2.08496 A37 2.02563 -0.00000 0.00000 -0.00000 0.00000 2.02563 A38 2.06499 0.00000 -0.00002 0.00001 -0.00000 2.06498 A39 2.17562 -0.00000 0.00002 -0.00002 0.00000 2.17562 A40 2.14196 0.00000 -0.00001 -0.00000 -0.00001 2.14195 A41 2.05646 -0.00000 0.00000 -0.00001 -0.00001 2.05645 A42 2.11901 0.00000 -0.00001 0.00001 0.00001 2.11901 A43 2.09849 -0.00000 0.00000 -0.00000 0.00000 2.09849 A44 2.18860 0.00000 0.00000 0.00002 0.00002 2.18862 A45 2.02806 -0.00000 0.00002 -0.00001 0.00001 2.02807 A46 2.15010 0.00000 0.00001 -0.00001 0.00000 2.15010 A47 1.93212 -0.00000 0.00000 -0.00001 -0.00001 1.93211 A48 1.93847 0.00000 -0.00001 0.00001 -0.00000 1.93846 A49 1.98904 0.00000 -0.00001 0.00000 -0.00000 1.98904 A50 2.19542 0.00000 0.00001 0.00000 0.00001 2.19543 A51 2.09847 -0.00001 -0.00000 -0.00001 -0.00001 2.09846 A52 1.93423 0.00001 0.00000 0.00001 0.00001 1.93425 A53 2.10078 -0.00001 0.00000 -0.00002 -0.00001 2.10076 A54 2.24816 -0.00000 -0.00001 0.00001 -0.00000 2.24816 A55 1.99303 -0.00000 -0.00000 -0.00001 -0.00001 1.99302 A56 2.07723 -0.00000 -0.00000 -0.00000 -0.00000 2.07723 A57 2.21292 0.00000 0.00000 0.00001 0.00001 2.21293 A58 2.12091 0.00000 0.00001 0.00000 0.00001 2.12092 A59 2.08831 -0.00000 -0.00000 0.00000 -0.00000 2.08830 A60 2.07397 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A61 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A62 2.10098 -0.00000 0.00000 0.00000 0.00001 2.10098 A63 2.07324 -0.00000 -0.00000 -0.00000 -0.00001 2.07323 A64 2.09079 0.00000 -0.00000 0.00000 -0.00000 2.09079 A65 2.09949 0.00000 0.00000 -0.00000 -0.00000 2.09949 A66 2.09291 -0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 -0.00000 0.00000 -0.00000 0.00000 2.09294 A68 2.09417 0.00000 -0.00001 0.00000 -0.00000 2.09416 A69 2.09608 -0.00000 0.00000 -0.00000 -0.00000 2.09608 A70 2.09108 -0.00000 -0.00000 -0.00000 -0.00001 2.09108 A71 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09960 0.00000 0.00000 0.00000 0.00001 2.09961 A73 2.10862 0.00000 0.00000 0.00000 0.00001 2.10863 A74 2.07542 -0.00000 -0.00001 0.00000 -0.00001 2.07541 A75 2.09915 -0.00000 0.00000 -0.00001 -0.00000 2.09915 A76 3.14126 -0.00000 0.00002 -0.00002 0.00001 3.14126 A77 3.14196 0.00000 -0.00001 -0.00001 -0.00002 3.14194 D1 0.01031 -0.00000 0.00012 -0.00021 -0.00009 0.01022 D2 3.12743 -0.00000 0.00008 -0.00012 -0.00003 3.12739 D3 -0.00908 0.00000 -0.00011 0.00021 0.00010 -0.00898 D4 3.13804 0.00000 0.00006 0.00009 0.00014 3.13818 D5 -0.80998 -0.00000 -0.00006 0.00000 -0.00006 -0.81003 D6 1.74267 -0.00000 -0.00007 -0.00004 -0.00011 1.74256 D7 2.96401 -0.00000 -0.00004 -0.00004 -0.00008 2.96393 D8 -0.00842 -0.00000 0.00003 -0.00004 -0.00002 -0.00844 D9 3.13376 -0.00000 0.00002 -0.00005 -0.00003 3.13372 D10 0.00820 0.00000 -0.00007 0.00014 0.00007 0.00827 D11 -3.12910 0.00000 0.00000 0.00000 0.00001 -3.12909 D12 0.00037 0.00000 -0.00006 0.00015 0.00008 0.00045 D13 3.12677 0.00000 0.00005 0.00009 0.00014 3.12691 D14 0.00510 -0.00000 0.00002 -0.00006 -0.00004 0.00506 D15 -3.13707 -0.00000 0.00003 -0.00006 -0.00002 -3.13709 D16 -0.00570 -0.00000 0.00009 -0.00019 -0.00010 -0.00580 D17 3.13180 -0.00000 0.00002 -0.00006 -0.00004 3.13176 D18 -3.12994 -0.00000 -0.00004 -0.00012 -0.00017 -3.13011 D19 0.00755 -0.00000 -0.00011 0.00000 -0.00010 0.00745 D20 -0.87626 -0.00000 -0.00004 0.00008 0.00004 -0.87622 D21 -3.03066 0.00000 -0.00004 0.00009 0.00005 -3.03061 D22 1.18166 0.00000 -0.00004 0.00008 0.00004 1.18171 D23 2.24642 -0.00000 0.00010 0.00001 0.00011 2.24653 D24 0.09202 0.00000 0.00010 0.00002 0.00013 0.09215 D25 -1.97884 0.00000 0.00010 0.00001 0.00011 -1.97873 D26 -0.00851 0.00000 -0.00009 0.00014 0.00005 -0.00846 D27 -3.12713 0.00000 -0.00006 0.00006 -0.00000 -3.12713 D28 0.00127 0.00000 0.00000 0.00003 0.00003 0.00129 D29 -3.13992 -0.00000 -0.00001 -0.00004 -0.00005 -3.13997 D30 1.14506 -0.00000 0.00001 -0.00001 -0.00001 1.14506 D31 -1.36197 0.00000 0.00002 0.00003 0.00005 -1.36192 D32 -2.67004 0.00000 -0.00001 0.00003 0.00002 -2.67002 D33 -3.02546 -0.00000 0.00001 -0.00003 -0.00001 -3.02548 D34 0.75069 -0.00000 0.00002 0.00002 0.00004 0.75073 D35 -0.55738 -0.00000 -0.00001 0.00002 0.00001 -0.55736 D36 -0.92903 0.00000 0.00001 -0.00002 -0.00000 -0.92904 D37 2.84712 0.00000 0.00002 0.00003 0.00005 2.84718 D38 1.53906 0.00000 -0.00001 0.00003 0.00002 1.53908 D39 -0.04210 0.00000 0.00004 0.00001 0.00004 -0.04205 D40 -2.56502 0.00000 -0.00006 0.00006 0.00001 -2.56501 D41 2.45231 -0.00000 0.00002 -0.00004 -0.00002 2.45230 D42 -0.07061 -0.00000 -0.00007 0.00002 -0.00005 -0.07066 D43 0.09854 -0.00000 -0.00002 0.00001 -0.00001 0.09852 D44 2.66864 0.00000 -0.00000 0.00003 0.00003 2.66867 D45 -2.35728 -0.00000 0.00000 -0.00003 -0.00003 -2.35731 D46 0.21282 0.00000 0.00002 -0.00001 0.00001 0.21283 D47 -2.86652 0.00000 -0.00014 0.00007 -0.00007 -2.86659 D48 0.28911 0.00000 -0.00014 0.00006 -0.00008 0.28903 D49 -0.27273 -0.00000 -0.00004 0.00000 -0.00003 -0.27277 D50 2.88289 -0.00000 -0.00004 -0.00001 -0.00005 2.88285 D51 2.30185 -0.00000 -0.00015 0.00006 -0.00009 2.30176 D52 -0.82571 -0.00000 -0.00015 0.00005 -0.00010 -0.82581 D53 0.05885 0.00000 0.00015 -0.00008 0.00007 0.05892 D54 3.05688 -0.00000 0.00015 -0.00008 0.00007 3.05695 D55 -2.49227 0.00000 0.00004 -0.00002 0.00002 -2.49224 D56 0.50577 -0.00000 0.00004 -0.00002 0.00002 0.50579 D57 1.22425 -0.00000 0.00015 -0.00008 0.00007 1.22431 D58 -2.06091 -0.00000 0.00015 -0.00008 0.00007 -2.06084 D59 -0.20594 0.00000 0.00006 -0.00003 0.00003 -0.20591 D60 -2.56113 0.00000 0.00006 -0.00001 0.00005 -2.56108 D61 2.31619 0.00000 -0.00005 0.00004 -0.00002 2.31618 D62 -0.03899 0.00000 -0.00005 0.00005 -0.00000 -0.03899 D63 3.13518 0.00000 0.00000 0.00001 0.00001 3.13519 D64 -0.20197 0.00000 0.00001 -0.00001 0.00000 -0.20196 D65 -0.02059 0.00000 0.00000 0.00002 0.00002 -0.02057 D66 2.92545 0.00000 0.00001 0.00000 0.00002 2.92546 D67 -2.83993 0.00000 0.00004 0.00001 0.00004 -2.83988 D68 0.48917 0.00000 0.00003 0.00003 0.00005 0.48923 D69 0.49317 0.00000 0.00003 0.00003 0.00005 0.49322 D70 -2.46091 0.00000 0.00001 0.00005 0.00006 -2.46085 D71 -0.26534 -0.00000 -0.00003 -0.00005 -0.00008 -0.26541 D72 2.67541 -0.00000 -0.00002 -0.00006 -0.00008 2.67532 D73 2.74838 0.00000 -0.00001 0.00004 0.00003 2.74841 D74 -0.24442 0.00000 -0.00001 0.00005 0.00004 -0.24438 D75 -0.10683 -0.00000 -0.00008 0.00001 -0.00006 -0.10689 D76 3.00888 0.00000 -0.00011 0.00011 -0.00000 3.00888 D77 1.22895 0.00000 -0.00011 0.00002 -0.00009 1.22886 D78 -1.93853 0.00000 -0.00015 0.00011 -0.00003 -1.93856 D79 -2.70148 -0.00000 -0.00010 -0.00001 -0.00011 -2.70159 D80 0.41423 0.00000 -0.00014 0.00009 -0.00005 0.41418 D81 0.00652 -0.00000 0.00009 -0.00019 -0.00010 0.00642 D82 -3.13552 -0.00000 0.00010 -0.00011 -0.00001 -3.13552 D83 -3.14119 -0.00000 -0.00010 -0.00004 -0.00014 -3.14133 D84 -0.00005 0.00000 -0.00008 0.00003 -0.00005 -0.00010 D85 -3.12424 -0.00000 -0.00100 -0.00002 -0.00102 -3.12527 D86 0.01741 -0.00000 -0.00100 -0.00003 -0.00103 0.01638 D87 0.01781 -0.00000 -0.00101 -0.00010 -0.00112 0.01670 D88 -3.12372 -0.00000 -0.00101 -0.00011 -0.00112 -3.12484 D89 -3.14077 -0.00000 -0.00005 -0.00001 -0.00006 -3.14083 D90 0.00200 -0.00000 -0.00012 -0.00001 -0.00013 0.00187 D91 0.00076 -0.00000 -0.00006 0.00000 -0.00006 0.00071 D92 -3.13965 -0.00000 -0.00012 -0.00000 -0.00012 -3.13977 D93 3.14117 0.00000 0.00004 0.00001 0.00005 3.14122 D94 -0.00016 0.00000 0.00004 0.00001 0.00005 -0.00011 D95 -0.00037 0.00000 0.00004 0.00000 0.00004 -0.00032 D96 3.14149 0.00000 0.00005 0.00000 0.00005 3.14154 D97 -0.00063 0.00000 0.00003 -0.00000 0.00003 -0.00060 D98 -3.14156 0.00000 -0.00000 0.00000 -0.00000 -3.14156 D99 3.13980 0.00000 0.00009 0.00000 0.00009 3.13990 D100 -0.00113 0.00000 0.00006 0.00000 0.00006 -0.00107 D101 0.00010 -0.00000 0.00001 -0.00000 0.00001 0.00011 D102 -3.14100 -0.00000 -0.00001 0.00000 -0.00001 -3.14101 D103 3.14103 -0.00000 0.00004 -0.00000 0.00004 3.14107 D104 -0.00007 -0.00000 0.00003 -0.00000 0.00003 -0.00005 D105 0.00029 -0.00000 -0.00002 0.00000 -0.00002 0.00027 D106 3.14152 -0.00000 -0.00002 0.00000 -0.00001 3.14150 D107 3.14139 0.00000 -0.00001 0.00000 -0.00001 3.14139 D108 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D109 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14117 -0.00000 -0.00001 -0.00000 -0.00001 3.14116 D111 -3.14137 -0.00000 -0.00001 -0.00000 -0.00001 -3.14139 D112 -0.00005 -0.00000 -0.00001 -0.00000 -0.00002 -0.00007 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003515 0.000006 NO RMS Displacement 0.000613 0.000004 NO Predicted change in Energy=-6.867080D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704146 5.287957 7.303339 2 9 0 -1.133113 7.891134 3.765598 3 9 0 3.822735 9.715751 3.919794 4 8 0 3.136672 5.682878 4.877062 5 1 0 3.384110 5.429961 3.961632 6 7 0 5.344009 7.383557 0.976157 7 7 0 4.519872 5.986918 2.532978 8 7 0 5.006010 7.108860 3.117021 9 7 0 2.010051 7.549739 8.469491 10 7 0 -0.422119 9.362302 15.450556 11 6 0 4.742787 6.202576 1.250708 12 6 0 5.487325 7.927149 2.170946 13 6 0 4.928921 7.269586 4.559512 14 6 0 3.522389 6.995677 5.054951 15 6 0 2.375983 8.048100 4.911610 16 6 0 1.037607 7.525919 4.551168 17 6 0 0.081658 8.356704 4.101952 18 6 0 0.274901 9.788589 4.207494 19 6 0 1.550997 10.216155 4.186772 20 6 0 2.585984 9.400693 4.372412 21 6 0 3.024969 7.624310 6.286437 22 6 0 2.275038 6.935115 7.356332 23 6 0 1.066449 5.490382 8.882897 24 6 0 1.322080 6.746572 9.352159 25 6 0 0.939879 7.292727 10.667467 26 6 0 0.257469 6.517233 11.611271 27 6 0 -0.095015 7.044329 12.840716 28 6 0 0.233255 8.368121 13.149027 29 6 0 0.915126 9.152617 12.215224 30 6 0 1.262625 8.615182 10.987729 31 6 0 -0.129486 8.918519 14.422522 32 1 0 4.461815 5.483104 0.495080 33 1 0 5.920689 8.890791 2.393863 34 1 0 0.833404 6.470236 4.665751 35 1 0 -0.580706 10.406824 4.472672 36 1 0 3.628414 8.430259 6.690240 37 1 0 0.549769 4.677934 9.371049 38 1 0 -0.003659 5.488916 11.390044 39 1 0 -0.623464 6.435733 13.565205 40 1 0 1.169301 10.178719 12.454608 41 1 0 1.790629 9.216366 10.258539 42 1 0 5.264842 8.271463 4.807386 43 1 0 5.590651 6.540341 5.033628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228975 0.000000 3 F 5.961724 5.283316 0.000000 4 O 2.845156 4.933844 4.201322 0.000000 5 H 3.742920 5.147923 4.308380 0.981430 0.000000 6 N 7.594299 7.070482 4.051963 4.793924 4.070725 7 N 5.583297 6.091111 4.038992 2.738688 1.908195 8 N 5.634115 6.222655 2.973293 2.936936 2.482464 9 N 2.563034 5.667684 5.355107 4.202379 5.167426 10 N 9.354059 11.798648 12.292363 11.747422 12.725803 11 C 6.834048 6.610756 4.506985 4.000016 3.129224 12 C 6.900669 6.809875 3.004734 4.229111 3.723710 13 C 4.674891 6.145313 2.759821 2.414670 2.475504 14 C 3.358209 4.913041 2.962700 1.379806 1.914663 15 C 3.713505 3.694825 2.420300 2.484777 2.961997 16 C 3.609320 2.337205 3.598741 2.812309 3.201042 17 C 4.722134 1.343710 3.984450 4.133189 4.414941 18 C 5.646476 2.403770 3.560225 5.049250 5.359596 19 C 5.832974 3.575969 2.341468 4.851955 5.130170 20 C 5.126653 4.059393 1.354133 3.792107 4.070929 21 C 2.870054 4.869853 3.257538 2.401661 3.216966 22 C 1.744091 5.042106 4.683705 2.908142 3.875502 23 C 1.715411 6.065347 7.076952 4.513269 5.440042 24 C 2.543854 6.208676 6.676817 4.944763 5.919731 25 C 3.990058 7.231265 7.727418 6.398930 7.376475 26 C 4.707682 8.085537 9.060930 7.371264 8.335168 27 C 6.081477 9.173467 10.102876 8.701559 9.672054 28 C 6.769268 9.494378 9.993959 9.168738 10.147359 29 C 6.299584 8.785374 8.808262 8.415639 9.384873 30 C 4.983983 7.643492 7.597441 7.032120 8.000773 31 C 8.199143 10.753269 11.250018 10.594950 11.573487 32 H 7.348144 6.913618 5.482006 4.582323 3.630600 33 H 7.406930 7.255142 2.722212 4.920135 4.568312 34 H 3.018749 2.587744 4.475033 2.443282 2.843247 35 H 6.279811 2.670918 4.491497 6.024791 6.383580 36 H 3.735339 5.613940 3.060330 3.328292 4.062853 37 H 2.445432 6.676663 8.112218 5.281846 6.153115 38 H 4.433750 8.073320 9.397450 7.233135 8.164665 39 H 6.778356 9.920193 11.115806 9.496801 10.454704 40 H 7.123284 9.275400 8.949754 9.027865 9.979315 41 H 4.916612 7.243120 6.675217 6.577056 7.518449 42 H 5.273485 6.493365 2.225637 3.351825 3.510924 43 H 4.671721 6.974348 3.801234 2.604182 2.692757 6 7 8 9 10 6 N 0.000000 7 N 2.247998 0.000000 8 N 2.184720 1.355061 0.000000 9 N 8.203228 6.632028 6.149722 0.000000 10 N 15.705792 14.236584 13.662309 7.611577 0.000000 11 C 1.353353 1.319248 2.091354 7.835401 15.436832 12 C 1.320436 2.198074 1.340268 7.204550 14.605795 13 C 3.609117 2.432981 1.453463 4.887353 12.313729 14 C 4.483894 2.893599 2.443259 3.775346 11.367879 15 C 4.973789 3.808230 3.319603 3.611203 10.982982 16 C 5.598756 4.309035 4.240158 4.037260 11.148980 17 C 6.197576 5.270228 5.174596 4.842033 11.404202 18 C 6.474687 5.939401 5.545582 5.117403 11.272711 19 C 5.720017 5.425468 4.768309 5.065786 11.467130 20 C 4.817685 4.333279 3.561606 4.532525 11.479348 21 C 5.799567 4.359386 3.772984 2.408598 9.944049 22 C 7.094104 5.403989 5.045805 1.298886 8.870308 23 C 9.186848 7.245285 7.168329 2.302660 7.767995 24 C 9.313381 7.569952 7.251175 1.377492 6.861102 25 C 10.645473 8.982839 8.577673 2.458134 5.386661 26 C 11.820705 10.043143 9.749407 3.742779 4.826631 27 C 13.056256 11.343049 10.980659 4.877946 3.505889 28 C 13.238879 11.693832 11.180611 5.071963 2.591322 29 C 12.209063 10.805635 10.182808 4.218838 3.507073 30 C 10.881459 9.433994 8.844771 2.834667 4.828393 31 C 14.598629 13.098552 12.548407 6.472229 1.157339 32 H 2.149749 2.100054 3.132699 8.594961 16.203927 33 H 2.148070 3.227091 2.129524 7.348793 14.523456 34 H 5.898543 4.286299 4.496337 4.125320 11.236210 35 H 7.514520 7.022385 6.627651 5.554235 11.028605 36 H 6.057194 4.903819 4.051143 2.561278 9.696322 37 H 10.038892 8.014635 8.054834 3.345519 7.736167 38 H 11.859016 9.957809 9.806320 4.102640 5.627254 39 H 13.963997 12.180532 11.887330 5.843176 3.487104 40 H 12.529803 11.279905 10.551536 4.847634 3.489249 41 H 10.106845 8.806951 8.110582 2.454890 5.645759 42 H 3.933569 3.308634 2.067843 4.952328 12.116456 43 H 4.151496 2.775985 2.082883 5.064062 12.354321 11 12 13 14 15 11 C 0.000000 12 C 2.091728 0.000000 13 C 3.481571 2.539578 0.000000 14 C 4.073161 3.611938 1.516184 0.000000 15 C 4.733911 4.148049 2.692127 1.562814 0.000000 16 C 5.135428 5.062255 3.899756 2.590192 1.481162 17 C 5.873327 5.756260 4.988701 3.820894 2.452490 18 C 6.447020 5.897614 5.303696 4.366317 2.817735 19 C 5.909045 4.979737 4.497952 3.874480 2.430320 20 C 4.962337 3.928812 3.172692 2.669609 1.471171 21 C 5.507340 4.805432 2.594828 1.469410 1.578268 22 C 6.626087 6.179898 3.870034 2.618379 2.688046 23 C 8.501352 8.398349 6.064315 4.790693 4.901829 24 C 8.810827 8.385276 6.020989 4.834192 4.745858 25 C 10.214004 9.657776 7.295211 6.185300 5.980207 26 C 11.294173 10.883887 8.492102 7.339888 7.191461 27 C 12.587341 12.074183 9.688602 8.585227 8.365651 28 C 12.907186 12.178586 9.850676 8.843985 8.517555 29 C 11.982251 11.103797 8.846823 7.919579 7.529731 30 C 10.617992 9.800874 7.521590 6.551884 6.203255 31 C 14.304267 13.514159 11.206490 10.236449 9.873827 32 H 1.080536 3.135849 4.464226 4.895184 5.516850 33 H 3.149723 1.079862 2.881310 4.052738 4.428783 34 H 5.197829 5.477739 4.174147 2.767346 2.220281 35 H 7.509749 6.947498 6.340804 5.367529 3.807658 36 H 5.982717 4.912503 2.752904 2.177943 2.208655 37 H 9.265304 9.315489 7.003179 5.730367 5.880448 38 H 11.218030 11.003984 8.611463 7.405184 7.360858 39 H 13.434948 13.015191 10.612576 9.482935 9.299522 40 H 12.413979 11.378427 9.215766 8.391883 7.930476 41 H 9.946817 8.985366 6.791004 5.916737 5.504284 42 H 4.147625 2.668121 1.085377 2.173720 2.899355 43 H 3.891458 3.182588 1.092918 2.117898 3.552789 16 17 18 19 20 16 C 0.000000 17 C 1.343814 0.000000 18 C 2.412366 1.448716 0.000000 19 C 2.762920 2.371437 1.345981 0.000000 20 C 2.438074 2.726666 2.349205 1.330653 0.000000 21 C 2.640160 3.737841 4.070501 3.646758 2.647968 22 C 3.122375 4.174065 4.696599 4.619044 3.883238 23 C 4.786243 5.660658 6.400042 6.679919 6.159870 24 C 4.872147 5.629906 6.067787 6.226687 5.782706 25 C 6.121523 6.706309 6.957211 7.135777 6.839656 26 C 7.174337 7.733333 8.094319 8.395143 8.132490 27 C 8.380416 8.838526 9.066440 9.362723 9.189797 28 C 8.676374 9.048352 9.053755 9.245198 9.144971 29 C 7.835746 8.194714 8.058418 8.123515 8.022656 30 C 6.531955 6.991095 6.951552 6.992802 6.791960 31 C 10.037184 10.338006 10.259988 10.453633 10.421658 32 H 5.687719 6.360258 7.060415 6.671074 5.822366 33 H 5.510112 6.107135 5.997518 4.905642 3.910872 34 H 1.081339 2.107547 3.396085 3.843992 3.427122 35 H 3.305256 2.186127 1.088392 2.159225 3.324196 36 H 3.479330 4.391369 4.388068 3.711123 2.720428 37 H 5.619631 6.443280 7.270258 7.651868 7.171959 38 H 7.211369 7.832482 8.375788 8.755049 8.441292 39 H 9.230413 9.681966 9.980754 10.342866 10.178358 40 H 8.337809 8.617979 8.304640 8.276727 8.242221 41 H 5.999895 6.446950 6.264185 6.158194 5.942479 42 H 4.300116 5.231662 5.249862 4.237880 2.939497 43 H 4.683411 5.875048 6.284171 5.526986 4.200814 21 22 23 24 25 21 C 0.000000 22 C 1.477180 0.000000 23 C 3.889866 2.424530 0.000000 24 C 3.615094 2.219685 1.365126 0.000000 25 C 4.863227 3.588057 2.539520 1.474585 0.000000 26 C 6.102338 4.727549 3.025375 2.507904 1.399229 27 C 7.282119 5.975580 4.407730 3.777148 2.419859 28 C 7.445942 6.306956 5.213008 4.269797 2.795340 29 C 6.475931 5.511399 4.953713 3.761889 2.419784 30 C 5.117600 4.127305 3.772689 2.484014 1.398434 31 C 8.821646 7.723125 6.623430 5.703769 4.229323 32 H 6.339488 7.346231 9.048980 9.481674 10.915871 33 H 5.014110 6.460769 8.788288 8.611781 9.788504 34 H 2.959978 3.087660 4.335752 4.719914 6.058748 35 H 4.902349 5.340743 6.806953 6.389635 7.098259 36 H 1.084784 2.123855 4.473733 3.903817 4.933613 37 H 4.931793 3.482887 1.079500 2.208186 2.944492 38 H 6.307084 4.853327 2.725971 2.737199 2.160120 39 H 8.228258 6.870283 5.066902 4.650969 3.402258 40 H 6.929274 6.142967 5.894761 4.629057 3.402272 41 H 4.453743 3.723112 4.037299 2.672255 2.142751 42 H 2.761055 4.149925 6.478480 6.206901 7.348726 43 H 3.054053 4.067442 6.032221 6.075601 7.344106 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406463 1.398299 0.000000 29 C 2.782539 2.420022 1.397272 0.000000 30 C 2.408430 2.782863 2.406627 1.384319 0.000000 31 C 3.717397 2.452730 1.433983 2.453197 3.718573 32 H 11.929613 13.252051 13.650143 12.783040 11.407910 33 H 11.075489 12.195690 12.177588 11.026484 9.778960 34 H 6.969516 8.247521 8.713674 8.012266 6.689726 35 H 8.172580 9.031414 8.949747 7.984840 7.003843 36 H 6.264143 7.322095 7.297047 6.197514 4.909130 37 H 2.913255 4.249019 5.290631 5.314660 4.315523 38 H 1.083774 2.128874 3.382302 3.866238 3.396892 39 H 2.144887 1.083758 2.154366 3.401641 3.866615 40 H 3.866411 3.401761 2.153292 1.083880 2.145948 41 H 3.386116 3.865363 3.391143 2.144571 1.082556 42 H 8.628091 9.734902 9.742134 8.635538 7.371059 43 H 8.468101 9.671164 9.894552 8.958786 7.647750 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464547 4.164855 0.000000 34 H 10.105237 5.615540 6.074622 0.000000 35 H 10.070658 8.092668 6.991992 4.187328 0.000000 36 H 8.610946 6.910882 4.891367 3.968920 5.151806 37 H 6.630334 9.733203 9.760946 5.043077 7.621827 38 H 4.579730 11.774580 11.296103 6.846881 8.506988 39 H 2.672683 14.056875 13.177713 9.017978 9.921973 40 H 2.673506 13.263475 11.200582 8.633190 8.174709 41 H 4.595030 10.788772 8.889124 6.303712 6.365271 42 H 11.043925 5.197671 2.576587 4.785616 6.232353 43 H 11.248422 4.794835 3.549916 4.771964 7.304109 36 37 38 39 40 36 H 0.000000 37 H 5.544794 0.000000 38 H 6.628093 2.245065 0.000000 39 H 8.325967 4.696517 2.451926 0.000000 40 H 6.506327 6.336466 4.950090 4.296205 0.000000 41 H 4.090009 4.787978 4.288782 4.949121 2.476872 42 H 2.499650 7.481469 8.878685 10.711742 8.882065 43 H 3.188499 6.905959 8.532632 10.555281 9.373210 41 42 43 41 H 0.000000 42 H 6.532845 0.000000 43 H 6.992922 1.775985 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193288 0.0637127 0.0615750 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.7991028303 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000659 -0.000536 0.000352 Rot= 1.000000 0.000011 -0.000005 -0.000028 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36122700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2578 1436. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3217 3093. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512379 A.U. after 6 cycles NFock= 6 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 0.000001226 -0.000003052 -0.000000963 2 9 -0.000009523 -0.000005406 -0.000003068 3 9 -0.000010703 -0.000001976 0.000005570 4 8 0.000001051 -0.000007500 0.000001940 5 1 -0.000003098 0.000001477 0.000002687 6 7 0.000000554 -0.000000930 -0.000014286 7 7 0.000006966 0.000004292 -0.000000722 8 7 -0.000008450 -0.000001134 -0.000012906 9 7 -0.000002143 -0.000001747 0.000002168 10 7 0.000009998 -0.000017922 -0.000035596 11 6 -0.000005203 -0.000003375 0.000005697 12 6 0.000006659 -0.000007001 0.000025789 13 6 -0.000006358 -0.000003419 0.000006078 14 6 0.000009125 0.000010969 -0.000009105 15 6 -0.000004771 -0.000007807 0.000010035 16 6 -0.000004986 0.000004410 -0.000000991 17 6 0.000016200 0.000008896 0.000002415 18 6 -0.000000580 0.000000923 -0.000000644 19 6 -0.000004140 -0.000006880 -0.000001442 20 6 0.000020336 0.000014783 -0.000006907 21 6 -0.000004090 -0.000004778 0.000000339 22 6 -0.000003088 -0.000001743 -0.000000158 23 6 0.000000714 0.000007017 -0.000001836 24 6 0.000000421 0.000002004 -0.000000530 25 6 0.000000863 0.000005238 0.000000937 26 6 0.000001301 0.000002388 -0.000005468 27 6 -0.000000133 0.000005942 0.000002526 28 6 -0.000002052 -0.000006184 0.000000909 29 6 -0.000001505 0.000002454 0.000005482 30 6 -0.000001734 -0.000012344 -0.000004849 31 6 -0.000010715 0.000020900 0.000035462 32 1 0.000000514 0.000000775 -0.000002655 33 1 0.000000632 0.000001119 -0.000001165 34 1 -0.000000556 -0.000000188 -0.000001357 35 1 0.000004458 0.000004039 0.000002079 36 1 0.000002406 0.000001335 -0.000001394 37 1 -0.000001911 -0.000002242 -0.000002376 38 1 -0.000002016 -0.000001409 -0.000001028 39 1 -0.000001414 0.000000255 -0.000000248 40 1 0.000000160 -0.000001164 0.000000443 41 1 0.000001160 0.000001119 -0.000000957 42 1 -0.000000730 -0.000000022 0.000000358 43 1 0.000005155 -0.000002109 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035596 RMS 0.000007637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040975 RMS 0.000003763 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= -7.08D-09 DEPred=-6.87D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.25D-03 DXMaxT set to 2.44D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00058 0.00217 0.00454 0.01033 0.01085 Eigenvalues --- 0.01372 0.01458 0.01545 0.01764 0.01804 Eigenvalues --- 0.01863 0.01887 0.01963 0.02096 0.02112 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02346 0.02397 Eigenvalues --- 0.02413 0.02502 0.02535 0.02539 0.02625 Eigenvalues --- 0.02982 0.03486 0.04596 0.04866 0.05035 Eigenvalues --- 0.05519 0.05708 0.05828 0.06607 0.07156 Eigenvalues --- 0.08543 0.08972 0.09310 0.11201 0.12794 Eigenvalues --- 0.13064 0.15725 0.15859 0.15960 0.15994 Eigenvalues --- 0.16000 0.16000 0.16008 0.16094 0.16255 Eigenvalues --- 0.16798 0.17923 0.17968 0.20554 0.21175 Eigenvalues --- 0.22027 0.22751 0.22909 0.23281 0.23675 Eigenvalues --- 0.23915 0.24183 0.24373 0.24580 0.24997 Eigenvalues --- 0.25090 0.25710 0.25892 0.26120 0.28308 Eigenvalues --- 0.29545 0.30332 0.30902 0.32140 0.32737 Eigenvalues --- 0.33274 0.33462 0.34436 0.34994 0.35114 Eigenvalues --- 0.35269 0.35329 0.35360 0.35425 0.35476 Eigenvalues --- 0.35491 0.35619 0.35772 0.35823 0.35928 Eigenvalues --- 0.35971 0.36498 0.36528 0.40476 0.42202 Eigenvalues --- 0.42754 0.44384 0.45287 0.46095 0.46454 Eigenvalues --- 0.46896 0.47552 0.48201 0.49489 0.49724 Eigenvalues --- 0.50437 0.51255 0.51835 0.52518 0.54177 Eigenvalues --- 0.54960 0.56395 0.57987 0.58686 0.60989 Eigenvalues --- 0.65003 0.67245 1.61778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.97807233D-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: 1.14603 -0.14603 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012846 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 3.29585 -0.00000 0.00000 0.00000 0.00001 3.29586 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00001 3.24165 R3 2.53924 0.00001 -0.00000 0.00001 0.00001 2.53926 R4 2.55894 -0.00001 0.00000 -0.00002 -0.00002 2.55892 R5 1.85463 -0.00000 -0.00000 -0.00001 -0.00002 1.85462 R6 2.60746 0.00001 0.00000 0.00002 0.00002 2.60748 R7 2.55747 0.00000 0.00000 0.00001 0.00001 2.55748 R8 2.49526 0.00001 0.00000 0.00002 0.00002 2.49528 R9 2.56069 -0.00000 -0.00000 -0.00001 -0.00001 2.56068 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00001 2.49301 R11 2.53274 -0.00001 -0.00000 -0.00002 -0.00002 2.53272 R12 2.74665 0.00000 -0.00000 0.00000 0.00000 2.74665 R13 2.45454 -0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00001 0.00000 -0.00001 -0.00001 2.60308 R15 2.18705 -0.00004 0.00000 -0.00001 -0.00001 2.18704 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04064 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86517 -0.00001 -0.00000 -0.00002 -0.00002 2.86515 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06532 0.00000 0.00000 0.00001 0.00001 2.06532 R21 2.95329 0.00000 -0.00001 -0.00002 -0.00003 2.95326 R22 2.77678 -0.00000 0.00000 0.00000 0.00000 2.77679 R23 2.79899 0.00000 -0.00000 0.00001 0.00001 2.79900 R24 2.78011 0.00001 -0.00000 0.00002 0.00002 2.78013 R25 2.98250 -0.00000 0.00000 -0.00000 0.00000 2.98250 R26 2.53944 -0.00000 -0.00000 -0.00001 -0.00001 2.53943 R27 2.04343 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73768 -0.00000 0.00000 0.00001 0.00001 2.73769 R29 2.54354 -0.00000 -0.00000 -0.00001 -0.00001 2.54353 R30 2.05676 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51457 -0.00000 -0.00000 -0.00000 -0.00001 2.51457 R32 2.79147 -0.00000 -0.00000 -0.00000 -0.00001 2.79146 R33 2.04994 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 -0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 -0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64416 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R38 2.64266 -0.00001 -0.00000 -0.00001 -0.00001 2.64264 R39 2.61412 0.00001 0.00000 0.00001 0.00001 2.61413 R40 2.04804 0.00000 -0.00000 0.00000 0.00000 2.04804 R41 2.64240 -0.00000 -0.00000 -0.00001 -0.00001 2.64239 R42 2.04800 0.00000 -0.00000 -0.00000 -0.00000 2.04800 R43 2.64046 -0.00000 0.00000 -0.00000 0.00000 2.64046 R44 2.70984 0.00000 -0.00000 0.00000 -0.00000 2.70984 R45 2.61598 0.00001 0.00000 0.00001 0.00001 2.61599 R46 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R47 2.04573 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55306 -0.00000 -0.00000 -0.00001 -0.00001 1.55304 A2 1.87021 -0.00000 0.00000 -0.00000 -0.00000 1.87021 A3 1.79661 -0.00000 -0.00000 -0.00001 -0.00001 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90721 0.00000 0.00000 0.00001 0.00001 1.90721 A6 2.09472 0.00001 -0.00000 0.00002 0.00002 2.09474 A7 2.28113 -0.00001 0.00000 -0.00002 -0.00002 2.28111 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95534 A9 1.99862 -0.00000 0.00000 -0.00000 0.00000 1.99862 A10 2.15879 -0.00000 -0.00000 -0.00001 -0.00001 2.15877 A11 2.12577 0.00000 0.00000 0.00001 0.00001 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92666 A13 2.21144 -0.00000 0.00000 -0.00000 -0.00000 2.21144 A14 2.14508 0.00000 -0.00000 0.00000 -0.00000 2.14508 A15 1.93213 0.00000 -0.00000 0.00000 -0.00000 1.93213 A16 1.88842 -0.00000 0.00000 -0.00001 -0.00001 1.88841 A17 1.90142 -0.00000 0.00000 -0.00000 -0.00000 1.90142 A18 1.95978 -0.00000 -0.00000 -0.00001 -0.00001 1.95976 A19 1.87485 0.00000 0.00000 0.00002 0.00003 1.87487 A20 1.90652 0.00000 0.00000 -0.00000 0.00000 1.90652 A21 1.97043 -0.00000 -0.00000 -0.00000 -0.00001 1.97043 A22 2.00846 -0.00000 -0.00000 0.00002 0.00001 2.00848 A23 2.00474 -0.00000 0.00000 -0.00002 -0.00002 2.00473 A24 2.12807 0.00000 -0.00000 0.00001 0.00000 2.12807 A25 2.10668 0.00000 0.00000 0.00000 0.00000 2.10669 A26 2.03504 0.00000 0.00000 0.00002 0.00002 2.03506 A27 2.15082 0.00000 -0.00000 -0.00000 -0.00000 2.15081 A28 1.94328 -0.00000 -0.00000 -0.00001 -0.00001 1.94327 A29 2.08160 0.00000 -0.00000 0.00001 0.00000 2.08161 A30 2.10301 0.00000 -0.00000 -0.00001 -0.00001 2.10300 A31 2.10155 0.00000 0.00000 0.00001 0.00001 2.10156 A32 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A33 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A34 2.10898 -0.00000 0.00000 -0.00001 -0.00001 2.10897 A35 2.07291 0.00000 0.00000 0.00002 0.00002 2.07293 A36 2.08496 0.00000 -0.00000 -0.00001 -0.00001 2.08495 A37 2.02563 -0.00000 0.00000 -0.00002 -0.00002 2.02561 A38 2.06498 0.00000 -0.00000 0.00002 0.00002 2.06501 A39 2.17562 -0.00000 0.00000 -0.00001 -0.00001 2.17561 A40 2.14195 0.00001 -0.00000 0.00003 0.00003 2.14197 A41 2.05645 0.00000 -0.00000 0.00001 0.00001 2.05646 A42 2.11901 0.00000 0.00000 0.00001 0.00002 2.11903 A43 2.09849 -0.00001 0.00000 -0.00002 -0.00002 2.09846 A44 2.18862 -0.00000 0.00000 0.00000 0.00000 2.18863 A45 2.02807 -0.00000 0.00000 -0.00000 0.00000 2.02807 A46 2.15010 -0.00000 0.00000 -0.00000 -0.00000 2.15010 A47 1.93211 -0.00000 -0.00000 -0.00001 -0.00001 1.93210 A48 1.93846 0.00000 -0.00000 0.00001 0.00001 1.93847 A49 1.98904 0.00000 -0.00000 0.00001 0.00001 1.98905 A50 2.19543 -0.00000 0.00000 -0.00000 0.00000 2.19543 A51 2.09846 -0.00000 -0.00000 -0.00001 -0.00001 2.09845 A52 1.93425 0.00000 0.00000 0.00001 0.00002 1.93426 A53 2.10076 -0.00000 -0.00000 -0.00002 -0.00002 2.10074 A54 2.24816 0.00000 -0.00000 0.00000 0.00000 2.24816 A55 1.99302 -0.00000 -0.00000 -0.00001 -0.00001 1.99301 A56 2.07723 -0.00000 -0.00000 -0.00000 -0.00000 2.07723 A57 2.21293 0.00000 0.00000 0.00001 0.00001 2.21294 A58 2.12092 0.00000 0.00000 0.00000 0.00001 2.12093 A59 2.08830 -0.00000 -0.00000 -0.00000 -0.00000 2.08830 A60 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A61 2.10897 0.00000 0.00000 0.00000 0.00000 2.10898 A62 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A63 2.07323 -0.00000 -0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A65 2.09949 -0.00000 -0.00000 -0.00000 -0.00000 2.09949 A66 2.09291 -0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A68 2.09416 0.00000 -0.00000 0.00000 0.00000 2.09417 A69 2.09608 -0.00000 -0.00000 -0.00000 -0.00000 2.09608 A70 2.09108 0.00000 -0.00000 -0.00000 -0.00000 2.09107 A71 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A73 2.10863 0.00000 0.00000 0.00001 0.00001 2.10863 A74 2.07541 -0.00000 -0.00000 0.00000 -0.00000 2.07541 A75 2.09915 -0.00000 -0.00000 -0.00001 -0.00001 2.09914 A76 3.14126 -0.00000 0.00000 -0.00002 -0.00002 3.14124 A77 3.14194 0.00000 -0.00000 0.00003 0.00003 3.14197 D1 0.01022 0.00000 -0.00001 0.00004 0.00003 0.01025 D2 3.12739 0.00000 -0.00000 0.00003 0.00003 3.12742 D3 -0.00898 -0.00000 0.00001 -0.00004 -0.00002 -0.00900 D4 3.13818 -0.00000 0.00002 -0.00002 -0.00000 3.13818 D5 -0.81003 -0.00000 -0.00001 -0.00014 -0.00015 -0.81018 D6 1.74256 0.00000 -0.00002 -0.00011 -0.00013 1.74243 D7 2.96393 -0.00000 -0.00001 -0.00011 -0.00012 2.96381 D8 -0.00844 -0.00000 -0.00000 0.00001 0.00001 -0.00843 D9 3.13372 0.00000 -0.00000 0.00002 0.00001 3.13374 D10 0.00827 -0.00000 0.00001 -0.00005 -0.00004 0.00823 D11 -3.12909 0.00000 0.00000 0.00002 0.00003 -3.12907 D12 0.00045 -0.00000 0.00001 -0.00006 -0.00005 0.00040 D13 3.12691 -0.00000 0.00002 0.00005 0.00007 3.12698 D14 0.00506 0.00000 -0.00001 0.00003 0.00003 0.00508 D15 -3.13709 0.00000 -0.00000 0.00002 0.00002 -3.13707 D16 -0.00580 0.00000 -0.00001 0.00007 0.00006 -0.00574 D17 3.13176 0.00000 -0.00001 0.00000 -0.00000 3.13175 D18 -3.13011 0.00000 -0.00002 -0.00005 -0.00008 -3.13019 D19 0.00745 -0.00000 -0.00002 -0.00012 -0.00014 0.00731 D20 -0.87622 -0.00000 0.00001 0.00011 0.00011 -0.87611 D21 -3.03061 -0.00000 0.00001 0.00013 0.00013 -3.03047 D22 1.18171 0.00000 0.00001 0.00013 0.00014 1.18185 D23 2.24653 0.00000 0.00002 0.00024 0.00026 2.24679 D24 0.09215 0.00000 0.00002 0.00026 0.00028 0.09243 D25 -1.97873 0.00000 0.00002 0.00027 0.00029 -1.97844 D26 -0.00846 -0.00000 0.00001 -0.00003 -0.00003 -0.00849 D27 -3.12713 -0.00000 -0.00000 -0.00002 -0.00002 -3.12715 D28 0.00129 0.00000 0.00000 0.00000 0.00001 0.00130 D29 -3.13997 0.00000 -0.00001 0.00002 0.00001 -3.13996 D30 1.14506 0.00000 -0.00000 0.00005 0.00005 1.14511 D31 -1.36192 0.00000 0.00001 0.00002 0.00003 -1.36189 D32 -2.67002 0.00000 0.00000 0.00001 0.00002 -2.67000 D33 -3.02548 0.00000 -0.00000 0.00004 0.00003 -3.02544 D34 0.75073 -0.00000 0.00001 0.00000 0.00001 0.75074 D35 -0.55736 -0.00000 0.00000 -0.00000 -0.00000 -0.55736 D36 -0.92904 0.00000 -0.00000 0.00004 0.00004 -0.92899 D37 2.84718 -0.00000 0.00001 0.00001 0.00002 2.84719 D38 1.53908 -0.00000 0.00000 0.00000 0.00001 1.53909 D39 -0.04205 -0.00000 0.00001 -0.00002 -0.00002 -0.04207 D40 -2.56501 -0.00000 0.00000 -0.00004 -0.00004 -2.56505 D41 2.45230 -0.00000 -0.00000 0.00000 0.00000 2.45230 D42 -0.07066 0.00000 -0.00001 -0.00001 -0.00002 -0.07068 D43 0.09852 -0.00000 -0.00000 -0.00004 -0.00004 0.09849 D44 2.66867 0.00000 0.00000 -0.00001 -0.00000 2.66867 D45 -2.35731 0.00000 -0.00000 -0.00000 -0.00001 -2.35732 D46 0.21283 0.00000 0.00000 0.00003 0.00003 0.21286 D47 -2.86659 -0.00000 -0.00001 -0.00004 -0.00005 -2.86664 D48 0.28903 -0.00000 -0.00001 -0.00006 -0.00007 0.28895 D49 -0.27277 -0.00000 -0.00001 -0.00003 -0.00004 -0.27281 D50 2.88285 -0.00000 -0.00001 -0.00005 -0.00006 2.88279 D51 2.30176 -0.00000 -0.00001 -0.00006 -0.00007 2.30169 D52 -0.82581 -0.00000 -0.00001 -0.00008 -0.00009 -0.82590 D53 0.05892 -0.00000 0.00001 0.00005 0.00006 0.05898 D54 3.05695 -0.00000 0.00001 0.00004 0.00005 3.05700 D55 -2.49224 -0.00000 0.00000 0.00003 0.00003 -2.49221 D56 0.50579 -0.00000 0.00000 0.00002 0.00002 0.50581 D57 1.22431 -0.00000 0.00001 0.00005 0.00006 1.22437 D58 -2.06084 -0.00000 0.00001 0.00004 0.00005 -2.06079 D59 -0.20591 0.00000 0.00001 0.00003 0.00003 -0.20588 D60 -2.56108 0.00000 0.00001 0.00003 0.00004 -2.56105 D61 2.31618 0.00000 -0.00000 -0.00000 -0.00000 2.31617 D62 -0.03899 -0.00000 -0.00000 0.00000 0.00000 -0.03899 D63 3.13519 0.00000 0.00000 0.00001 0.00001 3.13520 D64 -0.20196 -0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02057 0.00000 0.00000 0.00003 0.00003 -0.02054 D66 2.92546 -0.00000 0.00000 0.00002 0.00002 2.92549 D67 -2.83988 -0.00000 0.00001 0.00003 0.00004 -2.83985 D68 0.48923 0.00000 0.00001 0.00007 0.00008 0.48930 D69 0.49322 0.00000 0.00001 0.00004 0.00005 0.49327 D70 -2.46085 0.00000 0.00001 0.00008 0.00009 -2.46077 D71 -0.26541 -0.00000 -0.00001 -0.00005 -0.00006 -0.26548 D72 2.67532 -0.00000 -0.00001 -0.00009 -0.00010 2.67522 D73 2.74841 0.00000 0.00000 0.00001 0.00002 2.74843 D74 -0.24438 0.00000 0.00001 0.00002 0.00003 -0.24436 D75 -0.10689 0.00000 -0.00001 0.00009 0.00008 -0.10681 D76 3.00888 0.00000 -0.00000 0.00008 0.00008 3.00896 D77 1.22886 0.00000 -0.00001 0.00007 0.00006 1.22892 D78 -1.93856 0.00000 -0.00000 0.00006 0.00006 -1.93850 D79 -2.70159 0.00000 -0.00002 0.00006 0.00005 -2.70154 D80 0.41418 0.00000 -0.00001 0.00005 0.00005 0.41423 D81 0.00642 0.00000 -0.00001 0.00003 0.00001 0.00644 D82 -3.13552 0.00000 -0.00000 0.00001 0.00001 -3.13551 D83 -3.14133 -0.00000 -0.00002 0.00001 -0.00001 -3.14134 D84 -0.00010 -0.00000 -0.00001 -0.00000 -0.00001 -0.00011 D85 -3.12527 -0.00000 -0.00015 0.00003 -0.00012 -3.12539 D86 0.01638 -0.00000 -0.00015 0.00003 -0.00012 0.01626 D87 0.01670 -0.00000 -0.00016 0.00005 -0.00012 0.01658 D88 -3.12484 -0.00000 -0.00016 0.00005 -0.00012 -3.12496 D89 -3.14083 -0.00000 -0.00001 0.00000 -0.00001 -3.14084 D90 0.00187 -0.00000 -0.00002 0.00001 -0.00001 0.00186 D91 0.00071 -0.00000 -0.00001 0.00000 -0.00001 0.00070 D92 -3.13977 -0.00000 -0.00002 0.00001 -0.00001 -3.13978 D93 3.14122 -0.00000 0.00001 -0.00000 0.00000 3.14122 D94 -0.00011 0.00000 0.00001 -0.00000 0.00001 -0.00010 D95 -0.00032 0.00000 0.00001 -0.00000 0.00000 -0.00032 D96 3.14154 0.00000 0.00001 -0.00000 0.00001 3.14154 D97 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D98 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D99 3.13990 0.00000 0.00001 -0.00000 0.00001 3.13990 D100 -0.00107 0.00000 0.00001 -0.00000 0.00001 -0.00106 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D103 3.14107 -0.00000 0.00001 -0.00000 0.00000 3.14107 D104 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D105 0.00027 0.00000 -0.00000 0.00000 -0.00000 0.00027 D106 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D107 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D108 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 0.00000 -0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D112 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000725 0.000006 NO RMS Displacement 0.000128 0.000004 NO Predicted change in Energy=-4.199757D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704340 5.287858 7.303404 2 9 0 -1.133166 7.891073 3.765803 3 9 0 3.822674 9.715728 3.919745 4 8 0 3.136732 5.682830 4.877079 5 1 0 3.384034 5.429950 3.961612 6 7 0 5.344113 7.383600 0.976118 7 7 0 4.519698 5.987042 2.532870 8 7 0 5.005958 7.108900 3.116959 9 7 0 2.010097 7.549708 8.469486 10 7 0 -0.422264 9.362402 15.450447 11 6 0 4.742692 6.202700 1.250616 12 6 0 5.487472 7.927124 2.170943 13 6 0 4.928919 7.269587 4.559458 14 6 0 3.522416 6.995656 5.054933 15 6 0 2.375996 8.048044 4.911629 16 6 0 1.037603 7.525869 4.551227 17 6 0 0.081620 8.356659 4.102107 18 6 0 0.274858 9.788545 4.207718 19 6 0 1.550951 10.216101 4.186892 20 6 0 2.585966 9.400658 4.372442 21 6 0 3.025021 7.624268 6.286443 22 6 0 2.275126 6.935057 7.356350 23 6 0 1.066585 5.490327 8.882930 24 6 0 1.322144 6.746542 9.352164 25 6 0 0.939891 7.292728 10.667444 26 6 0 0.257372 6.517288 11.611211 27 6 0 -0.095154 7.044417 12.840637 28 6 0 0.233178 8.368187 13.148958 29 6 0 0.915154 9.152633 12.215190 30 6 0 1.262694 8.615159 10.987716 31 6 0 -0.129607 8.918621 14.422424 32 1 0 4.461644 5.483299 0.494947 33 1 0 5.920962 8.890699 2.393912 34 1 0 0.833426 6.470172 4.665746 35 1 0 -0.580706 10.406770 4.473056 36 1 0 3.628451 8.430240 6.690224 37 1 0 0.549937 4.677863 9.371090 38 1 0 -0.003815 5.488987 11.389977 39 1 0 -0.623686 6.435859 13.565096 40 1 0 1.169378 10.178719 12.454579 41 1 0 1.790779 9.216307 10.258553 42 1 0 5.264822 8.271471 4.807338 43 1 0 5.590696 6.540349 5.033527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229033 0.000000 3 F 5.961755 5.283315 0.000000 4 O 2.845137 4.933893 4.201341 0.000000 5 H 3.742878 5.147870 4.308370 0.981420 0.000000 6 N 7.594382 7.070715 4.051979 4.794022 4.070852 7 N 5.583288 6.091004 4.038856 2.738696 1.908243 8 N 5.634111 6.222671 2.973243 2.936955 2.482530 9 N 2.563044 5.667563 5.355112 4.202372 5.167398 10 N 9.354072 11.798352 12.292333 11.747417 12.725777 11 C 6.834088 6.610785 4.506888 4.000075 3.129312 12 C 6.900723 6.810120 3.004824 4.229185 3.723819 13 C 4.674869 6.145324 2.759822 2.414667 2.475552 14 C 3.358213 4.913051 2.962701 1.379817 1.914664 15 C 3.713534 3.694831 2.420306 2.484783 2.961940 16 C 3.609392 2.337200 3.598733 2.812350 3.200978 17 C 4.722188 1.343717 3.984446 4.133237 4.414896 18 C 5.646492 2.403794 3.560229 5.049283 5.359561 19 C 5.832988 3.575969 2.341467 4.851968 5.130125 20 C 5.126688 4.059409 1.354124 3.792130 4.070899 21 C 2.870055 4.869839 3.257563 2.401660 3.216950 22 C 1.744094 5.042068 4.683726 2.908131 3.875470 23 C 1.715409 6.065268 7.076952 4.513248 5.439999 24 C 2.543865 6.208537 6.676818 4.944755 5.919701 25 C 3.990069 7.231060 7.727407 6.398923 7.376447 26 C 4.707697 8.085253 9.060908 7.371267 8.335148 27 C 6.081499 9.173163 10.102851 8.701567 9.672039 28 C 6.769286 9.494111 9.993935 9.168738 10.147337 29 C 6.299598 8.785174 8.808244 8.415629 9.384843 30 C 4.983988 7.643329 7.597432 7.032102 8.000736 31 C 8.199161 10.752980 11.249986 10.594949 11.573465 32 H 7.348198 6.913593 5.481876 4.582388 3.630682 33 H 7.406989 7.255485 2.722434 4.920211 4.568422 34 H 3.018874 2.587729 4.475014 2.443314 2.843143 35 H 6.279774 2.670984 4.491486 6.024797 6.383532 36 H 3.735339 5.613906 3.060353 3.328295 4.062857 37 H 2.445416 6.676586 8.112216 5.281818 6.153063 38 H 4.433770 8.073009 9.397432 7.233149 8.164656 39 H 6.778377 9.919847 11.115775 9.496812 10.454691 40 H 7.123293 9.275228 8.949734 9.027846 9.979278 41 H 4.916613 7.243031 6.675216 6.577029 7.518406 42 H 5.273455 6.493362 2.225643 3.351819 3.510963 43 H 4.671707 6.974375 3.801242 2.604181 2.692833 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184722 1.355055 0.000000 9 N 8.203281 6.632001 6.149719 0.000000 10 N 15.705826 14.236568 13.662313 7.611574 0.000000 11 C 1.353360 1.319245 2.091349 7.835406 15.436829 12 C 1.320445 2.198066 1.340258 7.204598 14.605829 13 C 3.609115 2.432990 1.453464 4.887362 12.313760 14 C 4.483951 2.893558 2.443249 3.775348 11.367880 15 C 4.973877 3.808108 3.319568 3.611172 10.982917 16 C 5.598900 4.308915 4.240145 4.037210 11.148859 17 C 6.197781 5.270117 5.174604 4.841920 11.403957 18 C 6.474901 5.939294 5.545589 5.117237 11.272379 19 C 5.720158 5.425328 4.768283 5.065676 11.466911 20 C 4.817771 4.333142 3.561566 4.532484 11.479247 21 C 5.799627 4.359345 3.772976 2.408590 9.944036 22 C 7.094169 5.403962 5.045801 1.298887 8.870306 23 C 9.186915 7.245273 7.168324 2.302650 7.768006 24 C 9.313444 7.569939 7.251177 1.377489 6.861103 25 C 10.645527 8.982825 8.577676 2.458129 5.386662 26 C 11.820772 10.043151 9.749431 3.742776 4.826625 27 C 13.056320 11.343059 10.980684 4.877947 3.505875 28 C 13.238924 11.693821 11.180619 5.071963 2.591316 29 C 12.209091 10.805602 10.182796 4.218835 3.507075 30 C 10.881490 9.433955 8.844753 2.834657 4.828398 31 C 14.598666 13.098538 12.548413 6.472228 1.157333 32 H 2.149749 2.100060 3.132698 8.594963 16.203918 33 H 2.148078 3.227084 2.129516 7.348859 14.523503 34 H 5.898644 4.286161 4.496303 4.125336 11.236171 35 H 7.514759 7.022282 6.627651 5.553964 11.028097 36 H 6.057224 4.903788 4.051135 2.561285 9.696325 37 H 10.038958 8.014624 8.054825 3.345511 7.736192 38 H 11.859104 9.957840 9.806364 4.102643 5.627243 39 H 13.964068 12.180552 11.887365 5.843176 3.487086 40 H 12.529811 11.279854 10.551506 4.847626 3.489259 41 H 10.106859 8.806891 8.110543 2.454876 5.645766 42 H 3.933555 3.308630 2.067841 4.952323 12.116470 43 H 4.151439 2.776054 2.082883 5.064120 12.354428 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481574 2.539555 0.000000 14 C 4.073166 3.611992 1.516175 0.000000 15 C 4.733874 4.148165 2.692106 1.562797 0.000000 16 C 5.135416 5.062420 3.899755 2.590201 1.481166 17 C 5.873341 5.756487 4.988708 3.820901 2.452495 18 C 6.447036 5.897855 5.303693 4.366307 2.817733 19 C 5.909003 4.979927 4.497935 3.874459 2.430311 20 C 4.962277 3.928949 3.172675 2.669601 1.471182 21 C 5.507341 4.805490 2.594823 1.469412 1.578269 22 C 6.626101 6.179953 3.870030 2.618382 2.688043 23 C 8.501379 8.398393 6.064306 4.790687 4.901806 24 C 8.810845 8.385325 6.020999 4.834195 4.745826 25 C 10.214015 9.657821 7.295230 6.185302 5.980159 26 C 11.294201 10.883945 8.492145 7.339899 7.191396 27 C 12.587368 12.074240 9.688650 8.585242 8.365585 28 C 12.907191 12.178628 9.850707 8.843990 8.517496 29 C 11.982238 11.103823 8.846830 7.919573 7.529686 30 C 10.617978 9.800900 7.521587 6.551873 6.203216 31 C 14.304267 13.514195 11.206521 10.236452 9.873762 32 H 1.080537 3.135851 4.464237 4.895186 5.516785 33 H 3.149728 1.079864 2.881275 4.052808 4.428968 34 H 5.197789 5.477855 4.174137 2.767357 2.220284 35 H 7.509786 6.947745 6.340769 5.367484 3.807627 36 H 5.982709 4.912535 2.752908 2.177947 2.208646 37 H 9.265333 9.315528 7.003164 5.730357 5.880425 38 H 11.218081 11.004060 8.611527 7.405209 7.360792 39 H 13.434983 13.015255 10.612636 9.482953 9.299447 40 H 12.413947 11.378436 9.215755 8.391867 7.930434 41 H 9.946785 8.985376 6.790974 5.916715 5.504263 42 H 4.147614 2.668095 1.085379 2.173703 2.899329 43 H 3.891469 3.182481 1.092922 2.117911 3.552788 16 17 18 19 20 16 C 0.000000 17 C 1.343810 0.000000 18 C 2.412360 1.448721 0.000000 19 C 2.762899 2.371423 1.345976 0.000000 20 C 2.438079 2.726676 2.349215 1.330651 0.000000 21 C 2.640168 3.737824 4.070453 3.646724 2.647968 22 C 3.122377 4.174029 4.696525 4.618997 3.883236 23 C 4.786221 5.660590 6.399931 6.679844 6.159846 24 C 4.872095 5.629785 6.067612 6.226574 5.782665 25 C 6.121439 6.706134 6.956970 7.135619 6.839590 26 C 7.174216 7.733099 8.094019 8.394943 8.132402 27 C 8.380290 8.838277 9.066115 9.362507 9.189701 28 C 8.676265 9.048128 9.053448 9.244995 9.144881 29 C 7.835667 8.194539 8.058162 8.123347 8.022582 30 C 6.531892 6.990949 6.951333 6.992661 6.791900 31 C 10.037065 10.337764 10.259658 10.453413 10.421557 32 H 5.687667 6.360221 7.060381 6.670982 5.822270 33 H 5.510351 6.107458 5.997875 4.905962 3.911117 34 H 1.081341 2.107542 3.396084 3.843972 3.427123 35 H 3.305242 2.186146 1.088391 2.159214 3.324183 36 H 3.479323 4.391330 4.387985 3.711061 2.720405 37 H 5.619611 6.443216 7.270155 7.651797 7.171937 38 H 7.211236 7.832233 8.375482 8.754846 8.441204 39 H 9.230267 9.681688 9.980401 10.342629 10.178251 40 H 8.337742 8.617825 8.304403 8.276571 8.242150 41 H 5.999868 6.446863 6.264030 6.158097 5.942441 42 H 4.300104 5.231653 5.249838 4.237850 2.939467 43 H 4.683431 5.875070 6.284177 5.526977 4.200810 21 22 23 24 25 21 C 0.000000 22 C 1.477178 0.000000 23 C 3.889848 2.424513 0.000000 24 C 3.615084 2.219682 1.365125 0.000000 25 C 4.863214 3.588053 2.539526 1.474584 0.000000 26 C 6.102330 4.727547 3.025391 2.507906 1.399227 27 C 7.282113 5.975583 4.407752 3.777156 2.419864 28 C 7.445932 6.306958 5.213026 4.269804 2.795347 29 C 6.475915 5.511396 4.953723 3.761892 2.419788 30 C 5.117580 4.127297 3.772685 2.484007 1.398427 31 C 8.821633 7.723126 6.623449 5.703775 4.229330 32 H 6.339484 7.346244 9.049018 9.481694 10.915882 33 H 5.014193 6.460840 8.788337 8.611841 9.788561 34 H 2.960015 3.087713 4.335793 4.719931 6.058739 35 H 4.902240 5.340595 6.806759 6.389351 7.097881 36 H 1.084785 2.123861 4.473724 3.903821 4.933616 37 H 4.931773 3.482869 1.079501 2.208188 2.944507 38 H 6.307085 4.853332 2.725993 2.737205 2.160119 39 H 8.228253 6.870286 5.066924 4.650975 3.402261 40 H 6.929251 6.142960 5.894765 4.629055 3.402272 41 H 4.453717 3.723100 4.037291 2.672246 2.142746 42 H 2.761038 4.149909 6.478457 6.206896 7.348728 43 H 3.054074 4.067470 6.032250 6.075663 7.344188 26 27 28 29 30 26 C 0.000000 27 C 1.383339 0.000000 28 C 2.406465 1.398295 0.000000 29 C 2.782536 2.420016 1.397272 0.000000 30 C 2.408418 2.782858 2.406630 1.384325 0.000000 31 C 3.717401 2.452729 1.433983 2.453196 3.718577 32 H 11.929642 13.252077 13.650146 12.783023 11.407893 33 H 11.075556 12.195757 12.177641 11.026524 9.779001 34 H 6.969473 8.247477 8.713648 8.012265 6.689735 35 H 8.172130 9.030925 8.949275 7.984429 7.003485 36 H 6.264158 7.322112 7.297052 6.197506 4.909117 37 H 2.913284 4.249057 5.290663 5.314683 4.315530 38 H 1.083774 2.128878 3.382303 3.866236 3.396882 39 H 2.144891 1.083757 2.154362 3.401636 3.866609 40 H 3.866407 3.401754 2.153291 1.083878 2.145953 41 H 3.386108 3.865360 3.391146 2.144575 1.082558 42 H 8.628117 9.734932 9.742146 8.635527 7.371039 43 H 8.468224 9.671295 9.894656 8.958851 7.647797 31 32 33 34 35 31 C 0.000000 32 H 15.061727 0.000000 33 H 13.464594 4.164859 0.000000 34 H 10.105203 5.615464 6.074801 0.000000 35 H 10.070155 8.092663 6.992352 4.187327 0.000000 36 H 8.610948 6.910870 4.891414 3.968948 5.151651 37 H 6.630369 9.733246 9.760989 5.043114 7.621645 38 H 4.579733 11.774634 11.296186 6.846823 8.506538 39 H 2.672683 14.056910 13.177785 9.017915 9.921450 40 H 2.673504 13.263437 11.200606 8.633198 8.174320 41 H 4.595033 10.788737 8.889151 6.303751 6.364992 42 H 11.043937 5.197664 2.576547 4.785603 6.232290 43 H 11.248531 4.794874 3.549759 4.771982 7.304077 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628122 2.245099 0.000000 39 H 8.325988 4.696555 2.451928 0.000000 40 H 6.506305 6.336484 4.950086 4.296199 0.000000 41 H 4.089976 4.787980 4.288776 4.949117 2.476874 42 H 2.499635 7.481442 8.878732 10.711784 8.882035 43 H 3.188533 6.905980 8.532782 10.555431 9.373249 41 42 43 41 H 0.000000 42 H 6.532796 0.000000 43 H 6.992926 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193313 0.0637131 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8012286388 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000241 -0.000172 0.000117 Rot= 1.000000 0.000004 -0.000001 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2685 2488. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2901. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3117 2934. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512379 A.U. after 5 cycles NFock= 5 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 -0.000000252 0.000003311 -0.000001137 2 9 -0.000005260 -0.000001463 -0.000002295 3 9 -0.000006144 -0.000000939 0.000003182 4 8 -0.000002379 -0.000000605 0.000007282 5 1 -0.000000287 0.000000597 -0.000003450 6 7 0.000000280 -0.000003788 -0.000004212 7 7 0.000001167 0.000001321 0.000000412 8 7 -0.000002389 -0.000003542 -0.000007490 9 7 -0.000002116 -0.000001428 -0.000001592 10 7 0.000006153 -0.000011682 -0.000024375 11 6 -0.000000182 0.000002228 0.000000082 12 6 0.000002148 -0.000001351 0.000012145 13 6 -0.000002135 -0.000002789 0.000005140 14 6 0.000007149 0.000001933 -0.000006087 15 6 -0.000004897 -0.000003533 0.000009241 16 6 -0.000001004 -0.000000441 -0.000000990 17 6 0.000009551 0.000008507 0.000002088 18 6 -0.000000714 -0.000000318 -0.000001152 19 6 -0.000002772 -0.000006356 0.000001035 20 6 0.000014597 0.000010393 -0.000005806 21 6 -0.000002622 -0.000001725 -0.000001654 22 6 -0.000000355 -0.000000885 -0.000000670 23 6 -0.000000896 0.000001263 0.000002889 24 6 -0.000000779 -0.000000118 -0.000001144 25 6 -0.000000451 0.000001225 0.000000589 26 6 -0.000001015 0.000001483 0.000000084 27 6 0.000000480 0.000001132 -0.000002910 28 6 -0.000001079 -0.000001873 -0.000000379 29 6 -0.000000834 -0.000001685 0.000000803 30 6 -0.000000204 -0.000002525 -0.000001040 31 6 -0.000006689 0.000013469 0.000025480 32 1 0.000000350 0.000000474 -0.000001063 33 1 0.000001195 -0.000000088 -0.000001641 34 1 -0.000000490 0.000000695 -0.000000103 35 1 0.000002876 0.000003423 0.000000648 36 1 0.000002189 -0.000000336 -0.000000812 37 1 -0.000001786 -0.000001350 -0.000001051 38 1 -0.000001871 -0.000000941 -0.000001054 39 1 -0.000001764 -0.000000224 -0.000000060 40 1 0.000000544 0.000000143 0.000000400 41 1 0.000000476 0.000000360 0.000000119 42 1 0.000000126 -0.000000973 -0.000000159 43 1 0.000002085 -0.000001000 0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025480 RMS 0.000004847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027644 RMS 0.000002410 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= -5.83D-09 DEPred=-4.20D-09 R= 1.39D+00 Trust test= 1.39D+00 RLast= 7.44D-04 DXMaxT set to 2.44D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00078 0.00221 0.00377 0.01046 0.01069 Eigenvalues --- 0.01305 0.01458 0.01534 0.01757 0.01804 Eigenvalues --- 0.01863 0.01887 0.01962 0.02086 0.02098 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02226 0.02235 0.02239 0.02342 0.02398 Eigenvalues --- 0.02440 0.02491 0.02535 0.02540 0.02624 Eigenvalues --- 0.03020 0.03522 0.04649 0.04940 0.05244 Eigenvalues --- 0.05508 0.05753 0.05866 0.06655 0.07200 Eigenvalues --- 0.08441 0.08961 0.09230 0.10903 0.12649 Eigenvalues --- 0.13058 0.15245 0.15843 0.15982 0.15999 Eigenvalues --- 0.16001 0.16002 0.16007 0.16024 0.16174 Eigenvalues --- 0.16773 0.17508 0.17977 0.20431 0.21192 Eigenvalues --- 0.22037 0.22734 0.22846 0.23128 0.23677 Eigenvalues --- 0.23970 0.24084 0.24390 0.24664 0.24996 Eigenvalues --- 0.25105 0.25586 0.25876 0.25904 0.28680 Eigenvalues --- 0.29173 0.30177 0.31073 0.32172 0.32934 Eigenvalues --- 0.33281 0.33514 0.34389 0.35003 0.35132 Eigenvalues --- 0.35266 0.35331 0.35351 0.35424 0.35475 Eigenvalues --- 0.35507 0.35615 0.35767 0.35824 0.35964 Eigenvalues --- 0.35986 0.36497 0.36685 0.40458 0.42213 Eigenvalues --- 0.42755 0.43593 0.45430 0.46035 0.46476 Eigenvalues --- 0.46868 0.47656 0.48222 0.49538 0.49739 Eigenvalues --- 0.50417 0.51539 0.51710 0.52571 0.54455 Eigenvalues --- 0.55444 0.56429 0.58595 0.60331 0.63741 Eigenvalues --- 0.65689 0.68211 1.41894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.36503870D-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: 1.76802 -0.76802 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012605 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 3.29586 -0.00000 0.00000 -0.00001 -0.00000 3.29586 R2 3.24165 0.00000 -0.00000 0.00000 0.00000 3.24165 R3 2.53926 0.00001 0.00001 0.00001 0.00002 2.53927 R4 2.55892 -0.00001 -0.00001 -0.00001 -0.00002 2.55890 R5 1.85462 0.00000 -0.00001 0.00001 -0.00001 1.85461 R6 2.60748 -0.00000 0.00002 -0.00001 0.00001 2.60749 R7 2.55748 -0.00000 0.00001 -0.00001 0.00000 2.55748 R8 2.49528 0.00000 0.00001 0.00000 0.00001 2.49529 R9 2.56068 -0.00000 -0.00001 -0.00000 -0.00001 2.56067 R10 2.49301 0.00000 -0.00000 0.00000 -0.00000 2.49301 R11 2.53272 -0.00000 -0.00001 -0.00000 -0.00001 2.53271 R12 2.74665 0.00000 0.00000 0.00001 0.00001 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 -0.00001 0.00000 -0.00000 2.60307 R15 2.18704 -0.00003 -0.00001 -0.00001 -0.00002 2.18702 R16 2.04192 0.00000 0.00000 -0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 -0.00000 0.00000 2.04065 R18 2.86515 -0.00000 -0.00001 -0.00000 -0.00002 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 0.00000 2.05107 R20 2.06532 0.00000 0.00000 0.00000 0.00001 2.06533 R21 2.95326 0.00000 -0.00002 0.00002 -0.00001 2.95325 R22 2.77679 -0.00000 0.00000 0.00000 0.00000 2.77679 R23 2.79900 0.00000 0.00001 -0.00000 0.00000 2.79900 R24 2.78013 0.00001 0.00002 0.00001 0.00002 2.78016 R25 2.98250 -0.00000 0.00000 -0.00001 -0.00001 2.98248 R26 2.53943 0.00000 -0.00001 0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73769 -0.00000 0.00001 -0.00001 -0.00000 2.73768 R29 2.54353 -0.00000 -0.00001 0.00000 -0.00001 2.54352 R30 2.05676 0.00000 -0.00000 0.00000 -0.00000 2.05676 R31 2.51457 -0.00000 -0.00000 0.00000 -0.00000 2.51456 R32 2.79146 -0.00000 -0.00000 0.00000 -0.00000 2.79146 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 -0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 -0.00000 0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 -0.00001 0.00000 -0.00001 2.64263 R39 2.61413 -0.00000 0.00001 -0.00000 0.00001 2.61414 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 -0.00001 0.00000 -0.00001 2.64239 R42 2.04800 0.00000 -0.00000 0.00000 0.00000 2.04800 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 0.00000 -0.00000 0.00000 0.00000 2.70984 R45 2.61599 0.00000 0.00001 -0.00000 0.00001 2.61600 R46 2.04823 0.00000 -0.00000 0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 -0.00000 0.00000 2.04574 A1 1.55304 0.00000 -0.00001 0.00001 -0.00000 1.55304 A2 1.87021 -0.00000 -0.00000 -0.00002 -0.00002 1.87019 A3 1.79659 -0.00000 -0.00001 -0.00000 -0.00001 1.79658 A4 1.79565 -0.00000 0.00000 -0.00001 -0.00000 1.79565 A5 1.90721 0.00000 0.00001 0.00000 0.00001 1.90722 A6 2.09474 0.00001 0.00001 0.00001 0.00002 2.09476 A7 2.28111 -0.00001 -0.00002 -0.00001 -0.00003 2.28108 A8 1.95534 0.00000 -0.00000 0.00001 0.00000 1.95535 A9 1.99862 0.00000 0.00000 0.00001 0.00001 1.99863 A10 2.15877 -0.00000 -0.00001 -0.00000 -0.00001 2.15876 A11 2.12579 0.00000 0.00001 -0.00000 0.00001 2.12580 A12 1.92666 0.00000 0.00000 -0.00000 0.00000 1.92666 A13 2.21144 -0.00000 -0.00000 -0.00001 -0.00001 2.21143 A14 2.14508 0.00000 -0.00000 0.00001 0.00001 2.14509 A15 1.93213 0.00000 -0.00000 0.00001 0.00001 1.93214 A16 1.88841 -0.00000 -0.00001 -0.00001 -0.00001 1.88840 A17 1.90142 -0.00000 -0.00000 0.00001 0.00000 1.90142 A18 1.95976 -0.00000 -0.00001 -0.00000 -0.00001 1.95975 A19 1.87487 -0.00000 0.00002 0.00000 0.00002 1.87489 A20 1.90652 0.00000 0.00000 -0.00000 -0.00000 1.90652 A21 1.97043 0.00000 -0.00000 0.00000 -0.00000 1.97042 A22 2.00848 -0.00000 0.00001 -0.00002 -0.00000 2.00847 A23 2.00473 -0.00000 -0.00001 0.00000 -0.00001 2.00472 A24 2.12807 0.00000 0.00000 0.00001 0.00002 2.12809 A25 2.10669 0.00000 0.00000 0.00000 0.00000 2.10669 A26 2.03506 -0.00000 0.00002 -0.00002 0.00000 2.03507 A27 2.15081 0.00000 -0.00000 -0.00001 -0.00001 2.15080 A28 1.94327 -0.00000 -0.00001 0.00001 -0.00000 1.94326 A29 2.08161 -0.00000 0.00000 0.00000 0.00001 2.08161 A30 2.10300 0.00000 -0.00001 0.00002 0.00000 2.10300 A31 2.10156 0.00000 0.00001 -0.00000 0.00000 2.10156 A32 2.08178 0.00000 -0.00000 0.00000 -0.00000 2.08177 A33 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A34 2.10897 -0.00000 -0.00001 -0.00000 -0.00001 2.10896 A35 2.07293 0.00000 0.00001 -0.00000 0.00001 2.07294 A36 2.08495 0.00000 -0.00001 0.00001 -0.00000 2.08495 A37 2.02561 -0.00000 -0.00001 0.00000 -0.00001 2.02560 A38 2.06501 0.00000 0.00002 0.00001 0.00003 2.06503 A39 2.17561 -0.00000 -0.00001 -0.00001 -0.00002 2.17559 A40 2.14197 0.00001 0.00002 0.00001 0.00003 2.14200 A41 2.05646 0.00000 0.00001 0.00000 0.00001 2.05647 A42 2.11903 0.00000 0.00001 -0.00000 0.00001 2.11904 A43 2.09846 -0.00000 -0.00002 -0.00000 -0.00002 2.09844 A44 2.18863 -0.00000 0.00000 0.00000 0.00000 2.18863 A45 2.02807 -0.00000 0.00000 -0.00001 -0.00001 2.02807 A46 2.15010 -0.00000 -0.00000 -0.00001 -0.00001 2.15009 A47 1.93210 0.00000 -0.00001 0.00000 -0.00001 1.93209 A48 1.93847 0.00000 0.00001 0.00001 0.00001 1.93849 A49 1.98905 -0.00000 0.00001 -0.00001 -0.00000 1.98905 A50 2.19543 -0.00000 0.00000 0.00000 0.00000 2.19544 A51 2.09845 0.00000 -0.00001 0.00001 -0.00000 2.09845 A52 1.93426 -0.00000 0.00001 -0.00001 0.00000 1.93427 A53 2.10074 -0.00000 -0.00002 0.00000 -0.00001 2.10073 A54 2.24816 0.00000 0.00000 0.00001 0.00001 2.24817 A55 1.99301 0.00000 -0.00001 0.00000 -0.00000 1.99301 A56 2.07723 0.00000 -0.00000 0.00000 -0.00000 2.07723 A57 2.21294 -0.00000 0.00001 -0.00000 0.00001 2.21295 A58 2.12093 -0.00000 0.00000 -0.00000 0.00000 2.12093 A59 2.08830 0.00000 -0.00000 0.00000 0.00000 2.08830 A60 2.07396 0.00000 -0.00000 0.00000 -0.00000 2.07395 A61 2.10898 -0.00000 0.00000 -0.00000 0.00000 2.10898 A62 2.10098 -0.00000 0.00000 -0.00000 0.00000 2.10098 A63 2.07323 0.00000 -0.00000 0.00000 -0.00000 2.07323 A64 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A65 2.09949 -0.00000 -0.00000 -0.00000 -0.00000 2.09948 A66 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A67 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 0.00000 0.00000 0.00000 0.00001 2.09417 A69 2.09608 -0.00000 -0.00000 -0.00000 -0.00000 2.09607 A70 2.09107 0.00000 -0.00000 0.00000 0.00000 2.09107 A71 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 -0.00000 0.00001 -0.00000 0.00000 2.10864 A74 2.07541 0.00000 -0.00000 0.00000 0.00000 2.07541 A75 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A76 3.14124 -0.00000 -0.00002 -0.00001 -0.00003 3.14121 A77 3.14197 -0.00000 0.00002 -0.00002 -0.00000 3.14197 D1 0.01025 -0.00000 0.00002 -0.00004 -0.00002 0.01023 D2 3.12742 -0.00000 0.00002 -0.00003 -0.00001 3.12741 D3 -0.00900 0.00000 -0.00002 0.00003 0.00001 -0.00899 D4 3.13818 0.00000 -0.00000 0.00001 0.00001 3.13819 D5 -0.81018 -0.00000 -0.00011 -0.00003 -0.00014 -0.81032 D6 1.74243 0.00000 -0.00010 -0.00002 -0.00012 1.74231 D7 2.96381 -0.00000 -0.00009 -0.00004 -0.00013 2.96368 D8 -0.00843 -0.00000 0.00000 -0.00001 -0.00000 -0.00843 D9 3.13374 0.00000 0.00001 -0.00001 0.00000 3.13374 D10 0.00823 0.00000 -0.00003 0.00002 -0.00000 0.00823 D11 -3.12907 0.00000 0.00002 -0.00000 0.00002 -3.12905 D12 0.00040 -0.00000 -0.00004 0.00003 -0.00001 0.00039 D13 3.12698 -0.00000 0.00005 0.00001 0.00006 3.12704 D14 0.00508 0.00000 0.00002 -0.00001 0.00001 0.00509 D15 -3.13707 0.00000 0.00002 -0.00001 0.00000 -3.13707 D16 -0.00574 0.00000 0.00004 -0.00003 0.00001 -0.00573 D17 3.13175 -0.00000 -0.00000 -0.00001 -0.00001 3.13174 D18 -3.13019 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-0.00000 0.00003 -0.92896 D37 2.84719 -0.00000 0.00002 0.00001 0.00002 2.84722 D38 1.53909 -0.00000 0.00001 0.00001 0.00002 1.53911 D39 -0.04207 -0.00000 -0.00001 -0.00000 -0.00002 -0.04209 D40 -2.56505 -0.00000 -0.00003 0.00003 0.00001 -2.56504 D41 2.45230 0.00000 0.00000 -0.00001 -0.00001 2.45229 D42 -0.07068 0.00000 -0.00001 0.00003 0.00002 -0.07066 D43 0.09849 0.00000 -0.00003 0.00002 -0.00001 0.09848 D44 2.66867 0.00000 -0.00000 0.00001 0.00001 2.66868 D45 -2.35732 0.00000 -0.00000 0.00001 0.00000 -2.35732 D46 0.21286 0.00000 0.00002 0.00000 0.00003 0.21289 D47 -2.86664 -0.00000 -0.00004 0.00005 0.00001 -2.86663 D48 0.28895 -0.00000 -0.00006 0.00006 0.00000 0.28895 D49 -0.27281 -0.00000 -0.00003 0.00002 -0.00001 -0.27282 D50 2.88279 -0.00000 -0.00005 0.00002 -0.00002 2.88276 D51 2.30169 0.00000 -0.00006 0.00006 0.00000 2.30169 D52 -0.82590 0.00000 -0.00007 0.00007 -0.00001 -0.82591 D53 0.05898 -0.00000 0.00004 -0.00006 -0.00002 0.05896 D54 3.05700 -0.00000 0.00004 -0.00007 -0.00003 3.05697 D55 -2.49221 -0.00000 0.00002 -0.00002 0.00001 -2.49221 D56 0.50581 -0.00000 0.00002 -0.00002 -0.00001 0.50580 D57 1.22437 -0.00000 0.00004 -0.00006 -0.00001 1.22436 D58 -2.06079 -0.00000 0.00004 -0.00006 -0.00003 -2.06082 D59 -0.20588 0.00000 0.00002 -0.00003 -0.00001 -0.20589 D60 -2.56105 -0.00000 0.00003 -0.00003 -0.00000 -2.56105 D61 2.31617 0.00000 -0.00000 0.00001 0.00001 2.31619 D62 -0.03899 -0.00000 0.00000 0.00001 0.00001 -0.03898 D63 3.13520 -0.00000 0.00001 -0.00001 -0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 -0.00000 -0.00000 -0.20196 D65 -0.02054 -0.00000 0.00002 -0.00001 0.00001 -0.02053 D66 2.92549 -0.00000 0.00002 -0.00001 0.00001 2.92549 D67 -2.83985 -0.00000 0.00003 -0.00000 0.00003 -2.83982 D68 0.48930 0.00000 0.00006 -0.00001 0.00005 0.48935 D69 0.49327 0.00000 0.00004 -0.00001 0.00003 0.49330 D70 -2.46077 0.00000 0.00007 -0.00001 0.00005 -2.46071 D71 -0.26548 0.00000 -0.00005 0.00001 -0.00004 -0.26552 D72 2.67522 0.00000 -0.00008 0.00001 -0.00006 2.67516 D73 2.74843 -0.00000 0.00001 0.00001 0.00002 2.74845 D74 -0.24436 0.00000 0.00002 0.00001 0.00003 -0.24432 D75 -0.10681 0.00000 0.00006 0.00005 0.00011 -0.10669 D76 3.00896 0.00000 0.00006 0.00006 0.00012 3.00907 D77 1.22892 0.00000 0.00005 0.00006 0.00011 1.22903 D78 -1.93850 0.00000 0.00005 0.00007 0.00011 -1.93839 D79 -2.70154 0.00000 0.00004 0.00006 0.00010 -2.70144 D80 0.41423 0.00000 0.00004 0.00007 0.00010 0.41433 D81 0.00644 -0.00000 0.00001 -0.00002 -0.00001 0.00643 D82 -3.13551 -0.00000 0.00001 -0.00002 -0.00001 -3.13552 D83 -3.14134 -0.00000 -0.00001 -0.00000 -0.00001 -3.14135 D84 -0.00011 0.00000 -0.00001 0.00000 -0.00000 -0.00011 D85 -3.12539 -0.00000 -0.00009 0.00000 -0.00009 -3.12547 D86 0.01626 -0.00000 -0.00009 0.00001 -0.00008 0.01618 D87 0.01658 -0.00000 -0.00009 -0.00000 -0.00009 0.01649 D88 -3.12496 -0.00000 -0.00009 0.00000 -0.00009 -3.12505 D89 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D90 0.00186 -0.00000 -0.00001 0.00000 -0.00001 0.00186 D91 0.00070 -0.00000 -0.00000 -0.00000 -0.00001 0.00070 D92 -3.13978 -0.00000 -0.00001 -0.00000 -0.00001 -3.13979 D93 3.14122 0.00000 0.00000 -0.00000 0.00000 3.14122 D94 -0.00010 0.00000 0.00000 -0.00000 0.00000 -0.00010 D95 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D96 3.14154 0.00000 0.00000 0.00000 0.00001 3.14155 D97 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D99 3.13990 0.00000 0.00001 0.00000 0.00001 3.13991 D100 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D103 3.14107 0.00000 0.00000 0.00000 0.00000 3.14108 D104 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D105 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 D106 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000517 0.000006 NO RMS Displacement 0.000126 0.000004 NO Predicted change in Energy=-2.243928D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704541 5.287754 7.303498 2 9 0 -1.133190 7.891039 3.765962 3 9 0 3.822665 9.715693 3.919747 4 8 0 3.136731 5.682786 4.877069 5 1 0 3.383893 5.429967 3.961551 6 7 0 5.344199 7.383688 0.976081 7 7 0 4.519482 5.987175 2.532721 8 7 0 5.005902 7.108915 3.116891 9 7 0 2.010120 7.549676 8.469483 10 7 0 -0.422461 9.362512 15.450329 11 6 0 4.742562 6.202874 1.250490 12 6 0 5.487600 7.927110 2.170955 13 6 0 4.928918 7.269525 4.559405 14 6 0 3.522434 6.995612 5.054920 15 6 0 2.376013 8.048003 4.911682 16 6 0 1.037604 7.525841 4.551314 17 6 0 0.081610 8.356638 4.102235 18 6 0 0.274856 9.788520 4.207858 19 6 0 1.550952 10.216054 4.186965 20 6 0 2.585982 9.400627 4.372483 21 6 0 3.025086 7.624209 6.286460 22 6 0 2.275216 6.934993 7.356381 23 6 0 1.066759 5.490249 8.883010 24 6 0 1.322215 6.746503 9.352190 25 6 0 0.939905 7.292726 10.667438 26 6 0 0.257341 6.517318 11.611196 27 6 0 -0.095235 7.044482 12.840596 28 6 0 0.233087 8.368255 13.148897 29 6 0 0.915103 9.152672 12.215135 30 6 0 1.262695 8.615160 10.987688 31 6 0 -0.129750 8.918731 14.422333 32 1 0 4.461426 5.483573 0.494758 33 1 0 5.921236 8.890605 2.393993 34 1 0 0.833427 6.470141 4.665816 35 1 0 -0.580669 10.406762 4.473277 36 1 0 3.628535 8.430180 6.690218 37 1 0 0.550173 4.677757 9.371192 38 1 0 -0.003849 5.489012 11.389976 39 1 0 -0.623802 6.435945 13.565047 40 1 0 1.169321 10.178764 12.454505 41 1 0 1.790811 9.216291 10.258530 42 1 0 5.264842 8.271397 4.807312 43 1 0 5.590715 6.540262 5.033414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229146 0.000000 3 F 5.961783 5.283324 0.000000 4 O 2.845133 4.933879 4.201346 0.000000 5 H 3.742868 5.147734 4.308331 0.981417 0.000000 6 N 7.594489 7.070884 4.051973 4.794130 4.070977 7 N 5.583314 6.090836 4.038719 2.738726 1.908297 8 N 5.634119 6.222657 2.973201 2.936983 2.482585 9 N 2.563042 5.667454 5.355095 4.202377 5.167385 10 N 9.354071 11.798085 12.292280 11.747428 12.725772 11 C 6.834173 6.610745 4.506777 4.000157 3.129411 12 C 6.900778 6.810302 3.004882 4.229259 3.723915 13 C 4.674834 6.145322 2.759836 2.414661 2.475582 14 C 3.358217 4.913048 2.962701 1.379823 1.914653 15 C 3.713574 3.694836 2.420315 2.484782 2.961872 16 C 3.609481 2.337197 3.598735 2.812349 3.200872 17 C 4.722291 1.343726 3.984448 4.133233 4.414778 18 C 5.646581 2.403809 3.560233 5.049279 5.359455 19 C 5.833053 3.575968 2.341463 4.851954 5.130021 20 C 5.126745 4.059429 1.354113 3.792133 4.070831 21 C 2.870057 4.869842 3.257571 2.401660 3.216930 22 C 1.744093 5.042059 4.683732 2.908130 3.875453 23 C 1.715409 6.065291 7.076961 4.513249 5.439991 24 C 2.543867 6.208455 6.676809 4.944763 5.919694 25 C 3.990072 7.230911 7.727380 6.398932 7.376440 26 C 4.707704 8.085072 9.060879 7.371283 8.335151 27 C 6.081508 9.172949 10.102814 8.701586 9.672044 28 C 6.769295 9.493889 9.993892 9.168754 10.147337 29 C 6.299601 8.784973 8.808199 8.415637 9.384833 30 C 4.983985 7.643163 7.597394 7.032104 8.000721 31 C 8.199172 10.752734 11.249935 10.594966 11.573466 32 H 7.348313 6.913493 5.481734 4.582483 3.630785 33 H 7.407043 7.255780 2.722626 4.920288 4.568518 34 H 3.018980 2.587715 4.475016 2.443310 2.843032 35 H 6.279854 2.671036 4.491473 6.024787 6.383424 36 H 3.735332 5.613909 3.060350 3.328296 4.062850 37 H 2.445408 6.676638 8.112229 5.281810 6.153049 38 H 4.433780 8.072840 9.397413 7.233171 8.164667 39 H 6.778386 9.919619 11.115738 9.496832 10.454700 40 H 7.123293 9.275021 8.949679 9.027849 9.979261 41 H 4.916611 7.242894 6.675178 6.577028 7.518385 42 H 5.273406 6.493373 2.225677 3.351810 3.510983 43 H 4.671661 6.974377 3.801265 2.604179 2.692900 6 7 8 9 10 6 N 0.000000 7 N 2.248007 0.000000 8 N 2.184722 1.355050 0.000000 9 N 8.203335 6.632002 6.149733 0.000000 10 N 15.705858 14.236584 13.662340 7.611573 0.000000 11 C 1.353362 1.319244 2.091341 7.835430 15.436846 12 C 1.320452 2.198062 1.340251 7.204636 14.605855 13 C 3.609114 2.433004 1.453468 4.887389 12.313817 14 C 4.484011 2.893534 2.443250 3.775357 11.367891 15 C 4.973972 3.808009 3.319560 3.611115 10.982826 16 C 5.599041 4.308792 4.240141 4.037128 11.148707 17 C 6.197928 5.269956 5.174589 4.841817 11.403733 18 C 6.475016 5.939121 5.545565 5.117129 11.272129 19 C 5.720210 5.425137 4.768234 5.065607 11.466746 20 C 4.817816 4.332991 3.561527 4.532443 11.479149 21 C 5.799678 4.359319 3.772974 2.408589 9.944032 22 C 7.094238 5.403960 5.045807 1.298887 8.870305 23 C 9.187009 7.245302 7.168337 2.302645 7.768004 24 C 9.313515 7.569958 7.251197 1.377487 6.861100 25 C 10.645585 8.982843 8.577697 2.458128 5.386660 26 C 11.820846 10.043188 9.749464 3.742775 4.826614 27 C 13.056386 11.343095 10.980720 4.877948 3.505859 28 C 13.238969 11.693842 11.180647 5.071966 2.591308 29 C 12.209116 10.805603 10.182810 4.218835 3.507078 30 C 10.881519 9.433951 8.844762 2.834653 4.828401 31 C 14.598704 13.098559 12.548441 6.472231 1.157324 32 H 2.149744 2.100066 3.132694 8.594993 16.203939 33 H 2.148079 3.227084 2.129516 7.348911 14.523536 34 H 5.898794 4.286065 4.496304 4.125273 11.236048 35 H 7.514880 7.022111 6.627621 5.553809 11.027746 36 H 6.057228 4.903759 4.051117 2.561316 9.696358 37 H 10.039056 8.014654 8.054833 3.345511 7.736204 38 H 11.859200 9.957895 9.806408 4.102644 5.627228 39 H 13.964144 12.180599 11.887406 5.843177 3.487065 40 H 12.529815 11.279840 10.551510 4.847623 3.489269 41 H 10.106872 8.806871 8.110540 2.454872 5.645771 42 H 3.933529 3.308625 2.067834 4.952332 12.116508 43 H 4.151396 2.776133 2.082890 5.064203 12.354575 11 12 13 14 15 11 C 0.000000 12 C 2.091728 0.000000 13 C 3.481579 2.539535 0.000000 14 C 4.073184 3.612038 1.516166 0.000000 15 C 4.733855 4.148274 2.692109 1.562794 0.000000 16 C 5.135406 5.062568 3.899755 2.590202 1.481168 17 C 5.873297 5.756654 4.988709 3.820900 2.452498 18 C 6.446958 5.898010 5.303698 4.366304 2.817734 19 C 5.908881 4.980037 4.497933 3.874446 2.430306 20 C 4.962187 3.929042 3.172678 2.669599 1.471195 21 C 5.507350 4.805529 2.594821 1.469415 1.578262 22 C 6.626137 6.179996 3.870028 2.618387 2.688030 23 C 8.501454 8.398441 6.064294 4.790692 4.901806 24 C 8.810894 8.385369 6.021018 4.834206 4.745788 25 C 10.214053 9.657857 7.295261 6.185313 5.980099 26 C 11.294260 10.883992 8.492185 7.339916 7.191332 27 C 12.587420 12.074284 9.688699 8.585259 8.365513 28 C 12.907220 12.178660 9.850758 8.844005 8.517418 29 C 11.982244 11.103841 8.846872 7.919581 7.529607 30 C 10.617985 9.800919 7.521618 6.551877 6.203144 31 C 14.304291 13.514222 11.206576 10.236467 9.873677 32 H 1.080538 3.135848 4.464250 4.895206 5.516744 33 H 3.149725 1.079865 2.881250 4.052873 4.429147 34 H 5.197809 5.477994 4.174132 2.767360 2.220286 35 H 7.509714 6.947896 6.340759 5.367468 3.807612 36 H 5.982691 4.912530 2.752904 2.177944 2.208634 37 H 9.265415 9.315573 7.003140 5.730358 5.880432 38 H 11.218164 11.004122 8.611569 7.405232 7.360739 39 H 13.435047 13.015305 10.612688 9.482972 9.299374 40 H 12.413931 11.378439 9.215793 8.391868 7.930348 41 H 9.946774 8.985384 6.790998 5.916713 5.504194 42 H 4.147595 2.668058 1.085380 2.173688 2.899333 43 H 3.891491 3.182397 1.092925 2.117922 3.552804 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412356 1.448719 0.000000 19 C 2.762883 2.371407 1.345972 0.000000 20 C 2.438089 2.726689 2.349227 1.330649 0.000000 21 C 2.640169 3.737826 4.070453 3.646726 2.647977 22 C 3.122368 4.174021 4.696515 4.618995 3.883242 23 C 4.786238 5.660611 6.399945 6.679859 6.159866 24 C 4.872040 5.629713 6.067535 6.226528 5.782643 25 C 6.121344 6.706003 6.956828 7.135528 6.839538 26 C 7.174111 7.732948 8.093855 8.394837 8.132343 27 C 8.380169 8.838099 9.065919 9.362379 9.189629 28 C 8.676137 9.047938 9.053236 9.244856 9.144799 29 C 7.835543 8.194360 8.057959 8.123214 8.022500 30 C 6.531783 6.990798 6.951165 6.992552 6.791832 31 C 10.036925 10.337555 10.259421 10.453256 10.421463 32 H 5.687624 6.360124 7.060244 6.670804 5.822144 33 H 5.510579 6.107736 5.998163 4.906215 3.911325 34 H 1.081342 2.107540 3.396081 3.843957 3.427133 35 H 3.305238 2.186159 1.088390 2.159202 3.324176 36 H 3.479320 4.391327 4.387980 3.711062 2.720401 37 H 5.619644 6.443262 7.270194 7.651830 7.171967 38 H 7.211144 7.832098 8.375337 8.754753 8.441159 39 H 9.230142 9.681502 9.980197 10.342495 10.178177 40 H 8.337611 8.617637 8.304188 8.276427 8.242056 41 H 5.999771 6.446732 6.263881 6.158000 5.942376 42 H 4.300109 5.231663 5.249854 4.237866 2.939477 43 H 4.683440 5.875080 6.284193 5.526990 4.200826 21 22 23 24 25 21 C 0.000000 22 C 1.477178 0.000000 23 C 3.889846 2.424511 0.000000 24 C 3.615085 2.219683 1.365124 0.000000 25 C 4.863212 3.588054 2.539528 1.474584 0.000000 26 C 6.102331 4.727550 3.025397 2.507906 1.399225 27 C 7.282114 5.975588 4.407762 3.777159 2.419867 28 C 7.445933 6.306963 5.213035 4.269809 2.795352 29 C 6.475910 5.511397 4.953726 3.761893 2.419789 30 C 5.117572 4.127293 3.772682 2.484003 1.398422 31 C 8.821633 7.723131 6.623460 5.703781 4.229336 32 H 6.339495 7.346291 9.049120 9.481758 10.915932 33 H 5.014254 6.460896 8.788385 8.611892 9.788604 34 H 2.960021 3.087714 4.335822 4.719893 6.058667 35 H 4.902214 5.340557 6.806752 6.389229 7.097676 36 H 1.084787 2.123871 4.473726 3.903841 4.933641 37 H 4.931769 3.482866 1.079503 2.208194 2.944522 38 H 6.307091 4.853338 2.726002 2.737207 2.160119 39 H 8.228255 6.870291 5.066933 4.650977 3.402262 40 H 6.929242 6.142957 5.894766 4.629054 3.402271 41 H 4.453707 3.723096 4.037289 2.672244 2.142744 42 H 2.761022 4.149891 6.478426 6.206894 7.348739 43 H 3.054099 4.067496 6.032255 6.075728 7.344282 26 27 28 29 30 26 C 0.000000 27 C 1.383342 0.000000 28 C 2.406467 1.398292 0.000000 29 C 2.782532 2.420010 1.397272 0.000000 30 C 2.408411 2.782854 2.406633 1.384329 0.000000 31 C 3.717407 2.452732 1.433984 2.453196 3.718581 32 H 11.929717 13.252144 13.650183 12.783032 11.407904 33 H 11.075605 12.195803 12.177679 11.026553 9.779032 34 H 6.969390 8.247382 8.713547 8.012169 6.689651 35 H 8.171899 9.030648 8.948972 7.984137 7.003241 36 H 6.264185 7.322143 7.297084 6.197533 4.909140 37 H 2.913306 4.249082 5.290688 5.314701 4.315540 38 H 1.083776 2.128881 3.382304 3.866233 3.396876 39 H 2.144893 1.083757 2.154359 3.401631 3.866604 40 H 3.866402 3.401748 2.153290 1.083877 2.145956 41 H 3.386103 3.865358 3.391149 2.144577 1.082560 42 H 8.628135 9.734958 9.742176 8.635550 7.371052 43 H 8.468331 9.671421 9.894788 8.958971 7.647898 31 32 33 34 35 31 C 0.000000 32 H 15.061757 0.000000 33 H 13.464627 4.164854 0.000000 34 H 10.105093 5.615462 6.075000 0.000000 35 H 10.069820 8.092535 6.992633 4.187328 0.000000 36 H 8.610980 6.910856 4.891423 3.968952 5.151613 37 H 6.630398 9.733361 9.761031 5.043157 7.621671 38 H 4.579739 11.774739 11.296246 6.846749 8.506334 39 H 2.672687 14.056991 13.177835 9.017815 9.921166 40 H 2.673502 13.263420 11.200622 8.633097 8.174011 41 H 4.595035 10.788726 8.889175 6.303679 6.364770 42 H 11.043971 5.197649 2.576505 4.785601 6.232284 43 H 11.248673 4.794922 3.549634 4.771984 7.304079 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628153 2.245120 0.000000 39 H 8.326020 4.696579 2.451929 0.000000 40 H 6.506326 6.336500 4.950082 4.296194 0.000000 41 H 4.089994 4.787990 4.288774 4.949114 2.476874 42 H 2.499610 7.481401 8.878753 10.711813 8.882055 43 H 3.188564 6.905963 8.532888 10.555562 9.373367 41 42 43 41 H 0.000000 42 H 6.532802 0.000000 43 H 6.993015 1.775991 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193348 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8019287107 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000218 -0.000143 0.000098 Rot= 1.000000 0.000003 0.000000 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3333 3226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 3301 2641. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512379 A.U. after 5 cycles NFock= 5 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 0.000000443 0.000003626 -0.000001419 2 9 -0.000000147 0.000002299 -0.000000755 3 9 -0.000000231 -0.000000765 0.000001171 4 8 -0.000002348 0.000001607 0.000006531 5 1 0.000000551 -0.000001269 -0.000004820 6 7 -0.000001855 -0.000003869 0.000003636 7 7 -0.000000391 -0.000000714 0.000000571 8 7 -0.000000548 -0.000001972 0.000000033 9 7 0.000000044 -0.000000477 -0.000001577 10 7 0.000000832 -0.000001776 -0.000004094 11 6 0.000001860 0.000002560 -0.000004830 12 6 0.000002764 0.000001233 0.000000948 13 6 0.000000872 -0.000000571 0.000002339 14 6 0.000002535 -0.000002882 -0.000002409 15 6 -0.000001055 0.000001474 0.000006232 16 6 0.000000801 -0.000002301 -0.000000797 17 6 0.000002301 0.000003975 0.000000443 18 6 -0.000000027 0.000001932 -0.000001406 19 6 -0.000000719 -0.000005247 0.000002799 20 6 0.000005835 0.000004815 -0.000003234 21 6 -0.000001955 0.000000467 -0.000002908 22 6 -0.000001330 -0.000000095 0.000000220 23 6 -0.000002479 -0.000001719 0.000002833 24 6 -0.000000827 -0.000000535 -0.000001801 25 6 -0.000001392 -0.000001322 -0.000000060 26 6 -0.000002451 0.000000150 0.000002954 27 6 0.000000029 -0.000002328 -0.000004624 28 6 0.000000283 0.000001394 -0.000001035 29 6 0.000000085 -0.000003049 -0.000002134 30 6 0.000000754 0.000004137 0.000001716 31 6 -0.000001891 0.000001858 0.000005092 32 1 -0.000000143 -0.000000016 0.000000201 33 1 0.000001372 -0.000001159 -0.000000653 34 1 -0.000000286 0.000001474 0.000000411 35 1 0.000001479 0.000002127 -0.000000050 36 1 0.000001438 -0.000001685 0.000000067 37 1 -0.000001614 0.000000065 -0.000000492 38 1 -0.000001643 -0.000000007 -0.000000815 39 1 -0.000001746 -0.000000308 -0.000000267 40 1 0.000000725 0.000000551 0.000000262 41 1 0.000000007 -0.000000416 0.000000851 42 1 0.000000881 -0.000000951 0.000000032 43 1 -0.000000814 -0.000000310 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006531 RMS 0.000002143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004922 RMS 0.000001097 Search for a local minimum. Step number 22 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.79D-09 DEPred=-2.24D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 6.40D-04 DXMaxT set to 2.44D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00079 0.00236 0.00350 0.01027 0.01084 Eigenvalues --- 0.01277 0.01459 0.01525 0.01731 0.01804 Eigenvalues --- 0.01864 0.01887 0.01965 0.02087 0.02098 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02335 0.02403 Eigenvalues --- 0.02439 0.02475 0.02535 0.02541 0.02615 Eigenvalues --- 0.03018 0.03552 0.04669 0.04997 0.05286 Eigenvalues --- 0.05569 0.05776 0.05892 0.06631 0.07260 Eigenvalues --- 0.08487 0.08871 0.09249 0.10523 0.12641 Eigenvalues --- 0.13168 0.14984 0.15839 0.15968 0.15987 Eigenvalues --- 0.16000 0.16001 0.16009 0.16014 0.16151 Eigenvalues --- 0.16725 0.17430 0.17998 0.20389 0.21242 Eigenvalues --- 0.22047 0.22668 0.22788 0.22962 0.23678 Eigenvalues --- 0.23958 0.24125 0.24403 0.24716 0.24998 Eigenvalues --- 0.25111 0.25700 0.25908 0.26124 0.28364 Eigenvalues --- 0.29513 0.30114 0.31277 0.32153 0.33239 Eigenvalues --- 0.33308 0.33671 0.34472 0.35009 0.35115 Eigenvalues --- 0.35274 0.35335 0.35352 0.35428 0.35475 Eigenvalues --- 0.35510 0.35615 0.35763 0.35828 0.35958 Eigenvalues --- 0.36014 0.36357 0.36632 0.40408 0.42231 Eigenvalues --- 0.42761 0.43740 0.45472 0.46029 0.46672 Eigenvalues --- 0.46902 0.47763 0.48281 0.49685 0.49870 Eigenvalues --- 0.50337 0.51637 0.52004 0.52746 0.54448 Eigenvalues --- 0.55932 0.56473 0.58511 0.60251 0.63762 Eigenvalues --- 0.66396 0.66590 1.38731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-6.52781164D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.42910 -0.42910 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29586 -0.00000 -0.00000 -0.00000 -0.00001 3.29585 R2 3.24165 0.00000 0.00000 0.00000 0.00000 3.24165 R3 2.53927 0.00000 0.00001 -0.00000 0.00001 2.53928 R4 2.55890 -0.00000 -0.00001 0.00000 -0.00001 2.55889 R5 1.85461 0.00000 -0.00000 0.00001 0.00000 1.85461 R6 2.60749 -0.00000 0.00000 -0.00000 0.00000 2.60749 R7 2.55748 -0.00000 0.00000 -0.00001 -0.00000 2.55748 R8 2.49529 -0.00000 0.00001 -0.00000 0.00000 2.49530 R9 2.56067 0.00000 -0.00000 0.00000 -0.00000 2.56067 R10 2.49301 0.00000 -0.00000 0.00000 0.00000 2.49301 R11 2.53271 0.00000 -0.00001 0.00000 -0.00000 2.53270 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60307 0.00000 -0.00000 0.00000 -0.00000 2.60307 R15 2.18702 -0.00000 -0.00001 0.00000 -0.00001 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 -0.00001 0.00000 -0.00000 2.86513 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 0.00000 2.06533 R21 2.95325 0.00000 -0.00000 0.00001 0.00000 2.95326 R22 2.77679 -0.00000 0.00000 0.00000 0.00000 2.77679 R23 2.79900 0.00000 0.00000 0.00000 0.00000 2.79901 R24 2.78016 0.00000 0.00001 -0.00000 0.00001 2.78017 R25 2.98248 -0.00000 -0.00001 -0.00001 -0.00002 2.98247 R26 2.53943 0.00000 -0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73768 -0.00000 -0.00000 -0.00000 -0.00000 2.73768 R29 2.54352 -0.00000 -0.00000 -0.00000 -0.00000 2.54351 R30 2.05676 0.00000 -0.00000 0.00000 -0.00000 2.05676 R31 2.51456 -0.00000 -0.00000 -0.00000 -0.00000 2.51456 R32 2.79146 -0.00000 -0.00000 -0.00000 -0.00000 2.79146 R33 2.04995 -0.00000 0.00000 -0.00000 0.00000 2.04995 R34 2.57971 -0.00000 -0.00000 0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 -0.00000 0.00000 2.03997 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 0.00000 -0.00000 0.00000 0.00000 2.64415 R38 2.64263 0.00000 -0.00000 0.00000 0.00000 2.64264 R39 2.61414 -0.00000 0.00000 -0.00001 -0.00000 2.61414 R40 2.04804 0.00000 0.00000 -0.00000 0.00000 2.04804 R41 2.64239 0.00000 -0.00000 0.00000 0.00000 2.64239 R42 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R43 2.64046 -0.00000 -0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 -0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55304 0.00000 -0.00000 0.00000 0.00000 1.55304 A2 1.87019 -0.00000 -0.00001 0.00001 0.00000 1.87019 A3 1.79658 0.00000 -0.00000 0.00001 0.00000 1.79659 A4 1.79565 0.00000 -0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09476 0.00000 0.00001 0.00000 0.00001 2.09477 A7 2.28108 -0.00000 -0.00001 0.00000 -0.00001 2.28107 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00001 -0.00000 1.99863 A10 2.15876 0.00000 -0.00001 0.00001 0.00000 2.15876 A11 2.12580 0.00000 0.00000 -0.00000 0.00000 2.12580 A12 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A13 2.21143 -0.00000 -0.00001 -0.00000 -0.00001 2.21142 A14 2.14509 0.00000 0.00000 0.00000 0.00001 2.14510 A15 1.93214 0.00000 0.00000 -0.00000 0.00000 1.93214 A16 1.88840 -0.00000 -0.00001 0.00000 -0.00001 1.88839 A17 1.90142 0.00000 0.00000 0.00000 0.00000 1.90142 A18 1.95975 0.00000 -0.00001 0.00001 0.00000 1.95975 A19 1.87489 -0.00000 0.00001 -0.00001 0.00000 1.87489 A20 1.90652 -0.00000 -0.00000 -0.00000 -0.00000 1.90651 A21 1.97042 0.00000 -0.00000 0.00000 0.00000 1.97042 A22 2.00847 -0.00000 -0.00000 0.00000 0.00000 2.00848 A23 2.00472 -0.00000 -0.00000 -0.00001 -0.00001 2.00471 A24 2.12809 0.00000 0.00001 -0.00000 0.00001 2.12810 A25 2.10669 0.00000 0.00000 -0.00000 0.00000 2.10669 A26 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03506 A27 2.15080 0.00000 -0.00001 -0.00000 -0.00001 2.15079 A28 1.94326 0.00000 -0.00000 -0.00000 -0.00000 1.94326 A29 2.08161 -0.00000 0.00000 -0.00000 0.00000 2.08161 A30 2.10300 0.00000 0.00000 0.00001 0.00001 2.10301 A31 2.10156 -0.00000 0.00000 -0.00000 0.00000 2.10157 A32 2.08177 0.00000 -0.00000 0.00000 -0.00000 2.08177 A33 2.09976 0.00000 -0.00000 0.00000 -0.00000 2.09976 A34 2.10896 0.00000 -0.00001 0.00000 -0.00000 2.10896 A35 2.07294 -0.00000 0.00001 -0.00001 -0.00000 2.07294 A36 2.08495 0.00000 -0.00000 0.00000 0.00000 2.08495 A37 2.02560 -0.00000 -0.00001 -0.00001 -0.00001 2.02558 A38 2.06503 0.00000 0.00001 -0.00000 0.00001 2.06504 A39 2.17559 0.00000 -0.00001 0.00000 -0.00000 2.17559 A40 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3.14197 0.00000 -0.00000 0.00000 0.00000 3.14197 D1 0.01023 -0.00000 -0.00001 0.00000 -0.00000 0.01023 D2 3.12741 -0.00000 -0.00000 -0.00000 -0.00001 3.12740 D3 -0.00899 0.00000 0.00001 0.00000 0.00001 -0.00898 D4 3.13819 0.00000 0.00000 0.00001 0.00002 3.13821 D5 -0.81032 -0.00000 -0.00006 0.00002 -0.00004 -0.81036 D6 1.74231 0.00000 -0.00005 0.00003 -0.00002 1.74229 D7 2.96368 -0.00000 -0.00006 0.00002 -0.00003 2.96365 D8 -0.00843 0.00000 -0.00000 0.00000 0.00000 -0.00843 D9 3.13374 0.00000 0.00000 -0.00000 0.00000 3.13374 D10 0.00823 -0.00000 -0.00000 -0.00000 -0.00001 0.00822 D11 -3.12905 0.00000 0.00001 -0.00000 0.00000 -3.12905 D12 0.00039 -0.00000 -0.00000 -0.00000 -0.00001 0.00038 D13 3.12704 -0.00000 0.00003 -0.00003 -0.00000 3.12704 D14 0.00509 0.00000 0.00000 -0.00000 0.00000 0.00510 D15 -3.13707 0.00000 0.00000 0.00000 0.00000 -3.13706 D16 -0.00573 0.00000 0.00000 0.00000 0.00001 -0.00572 D17 3.13174 0.00000 -0.00000 0.00000 -0.00000 3.13174 D18 -3.13026 0.00000 -0.00003 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-0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000444 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-5.685166D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704648 5.287742 7.303534 2 9 0 -1.133206 7.890962 3.766003 3 9 0 3.822624 9.715693 3.919705 4 8 0 3.136760 5.682788 4.877101 5 1 0 3.383886 5.429961 3.961573 6 7 0 5.344212 7.383693 0.976070 7 7 0 4.519417 5.987220 2.532699 8 7 0 5.005895 7.108931 3.116877 9 7 0 2.010125 7.549694 8.469482 10 7 0 -0.422504 9.362507 15.450316 11 6 0 4.742510 6.202913 1.250469 12 6 0 5.487645 7.927102 2.170948 13 6 0 4.928921 7.269550 4.559393 14 6 0 3.522447 6.995626 5.054921 15 6 0 2.376006 8.048000 4.911697 16 6 0 1.037600 7.525813 4.551345 17 6 0 0.081591 8.356588 4.102257 18 6 0 0.274812 9.788474 4.207854 19 6 0 1.550903 10.216014 4.186945 20 6 0 2.585957 9.400619 4.372465 21 6 0 3.025100 7.624227 6.286461 22 6 0 2.275252 6.935004 7.356392 23 6 0 1.066853 5.490232 8.883042 24 6 0 1.322246 6.746509 9.352197 25 6 0 0.939910 7.292736 10.667436 26 6 0 0.257218 6.517367 11.611133 27 6 0 -0.095370 7.044528 12.840529 28 6 0 0.233065 8.368261 13.148888 29 6 0 0.915204 9.152639 12.215184 30 6 0 1.262809 8.615130 10.987739 31 6 0 -0.129783 8.918735 14.422322 32 1 0 4.461335 5.483633 0.494731 33 1 0 5.921332 8.890575 2.393983 34 1 0 0.833437 6.470113 4.665870 35 1 0 -0.580711 10.406714 4.473285 36 1 0 3.628551 8.430205 6.690206 37 1 0 0.550315 4.677718 9.371239 38 1 0 -0.004071 5.489097 11.389864 39 1 0 -0.624037 6.436021 13.564933 40 1 0 1.169509 10.178700 12.454597 41 1 0 1.791019 9.216234 10.258627 42 1 0 5.264836 8.271430 4.807284 43 1 0 5.590733 6.540302 5.033406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229177 0.000000 3 F 5.961783 5.283325 0.000000 4 O 2.845098 4.933880 4.201349 0.000000 5 H 3.742829 5.147707 4.308334 0.981419 0.000000 6 N 7.594487 7.070926 4.051968 4.794159 4.071017 7 N 5.583284 6.090765 4.038665 2.738729 1.908310 8 N 5.634098 6.222660 2.973192 2.936994 2.482612 9 N 2.563040 5.667425 5.355107 4.202362 5.167372 10 N 9.354065 11.798038 12.292308 11.747407 12.725751 11 C 6.834160 6.610708 4.506733 4.000178 3.129441 12 C 6.900777 6.810373 3.004913 4.229287 3.723956 13 C 4.674806 6.145324 2.759838 2.414662 2.475603 14 C 3.358202 4.913049 2.962699 1.379825 1.914658 15 C 3.713573 3.694840 2.420320 2.484788 2.961872 16 C 3.609496 2.337197 3.598736 2.812353 3.200857 17 C 4.722319 1.343728 3.984448 4.133237 4.414758 18 C 5.646614 2.403810 3.560238 5.049286 5.359443 19 C 5.833063 3.575962 2.341464 4.851947 5.130001 20 C 5.126756 4.059438 1.354108 3.792138 4.070829 21 C 2.870051 4.869842 3.257577 2.401655 3.216929 22 C 1.744091 5.042057 4.683739 2.908114 3.875438 23 C 1.715410 6.065299 7.076970 4.513221 5.439957 24 C 2.543866 6.208428 6.676819 4.944740 5.919670 25 C 3.990070 7.230868 7.727394 6.398911 7.376418 26 C 4.707700 8.084931 9.060876 7.371260 8.335123 27 C 6.081503 9.172817 10.102816 8.701563 9.672017 28 C 6.769292 9.493842 9.993914 9.168734 10.147317 29 C 6.299599 8.785014 8.808239 8.415618 9.384818 30 C 4.983984 7.643218 7.597433 7.032085 8.000705 31 C 8.199170 10.752689 11.249961 10.594948 11.573448 32 H 7.348299 6.913418 5.481673 4.582502 3.630809 33 H 7.407059 7.255906 2.722724 4.920326 4.568568 34 H 3.018986 2.587713 4.475018 2.443316 2.843015 35 H 6.279892 2.671050 4.491472 6.024793 6.383411 36 H 3.735323 5.613918 3.060362 3.328289 4.062851 37 H 2.445408 6.676664 8.112239 5.281775 6.153006 38 H 4.433775 8.072618 9.397392 7.233148 8.164635 39 H 6.778380 9.919432 11.115730 9.496809 10.454670 40 H 7.123292 9.275123 8.949736 9.027832 9.979250 41 H 4.916613 7.243039 6.675239 6.577012 7.518377 42 H 5.273385 6.493378 2.225683 3.351812 3.511003 43 H 4.671621 6.974378 3.801268 2.604178 2.692927 6 7 8 9 10 6 N 0.000000 7 N 2.248003 0.000000 8 N 2.184721 1.355049 0.000000 9 N 8.203348 6.631987 6.149739 0.000000 10 N 15.705875 14.236571 13.662351 7.611572 0.000000 11 C 1.353360 1.319246 2.091344 7.835426 15.436841 12 C 1.320454 2.198060 1.340249 7.204659 14.605884 13 C 3.609113 2.433012 1.453470 4.887397 12.313831 14 C 4.484022 2.893516 2.443250 3.775359 11.367893 15 C 4.974004 3.807972 3.319570 3.611096 10.982808 16 C 5.599080 4.308741 4.240148 4.037100 11.148674 17 C 6.197964 5.269888 5.174592 4.841794 11.403702 18 C 6.475045 5.939052 5.545568 5.117120 11.272119 19 C 5.720223 5.425062 4.768226 5.065596 11.466749 20 C 4.817828 4.332932 3.561522 4.532445 11.479158 21 C 5.799689 4.359300 3.772975 2.408591 9.944035 22 C 7.094248 5.403941 5.045805 1.298886 8.870302 23 C 9.187013 7.245278 7.168326 2.302646 7.767997 24 C 9.313524 7.569939 7.251196 1.377487 6.861097 25 C 10.645596 8.982827 8.577701 2.458127 5.386657 26 C 11.820855 10.043175 9.749475 3.742774 4.826610 27 C 13.056396 11.343082 10.980731 4.877946 3.505856 28 C 13.238984 11.693829 11.180656 5.071966 2.591306 29 C 12.209134 10.805588 10.182813 4.218835 3.507077 30 C 10.881535 9.433934 8.844761 2.834653 4.828400 31 C 14.598722 13.098549 12.548453 6.472232 1.157320 32 H 2.149742 2.100069 3.132697 8.594981 16.203922 33 H 2.148077 3.227085 2.129520 7.348959 14.523595 34 H 5.898843 4.286029 4.496318 4.125234 11.235996 35 H 7.514910 7.022044 6.627623 5.553790 11.027720 36 H 6.057229 4.903741 4.051113 2.561332 9.696379 37 H 10.039055 8.014623 8.054814 3.345513 7.736201 38 H 11.859205 9.957883 9.806423 4.102643 5.627225 39 H 13.964152 12.180588 11.887423 5.843175 3.487062 40 H 12.529836 11.279824 10.551509 4.847623 3.489271 41 H 10.106892 8.806852 8.110534 2.454874 5.645769 42 H 3.933520 3.308624 2.067832 4.952347 12.116535 43 H 4.151392 2.776175 2.082896 5.064212 12.354589 11 12 13 14 15 11 C 0.000000 12 C 2.091731 0.000000 13 C 3.481586 2.539530 0.000000 14 C 4.073181 3.612056 1.516163 0.000000 15 C 4.733844 4.148327 2.692114 1.562797 0.000000 16 C 5.135388 5.062630 3.899759 2.590204 1.481170 17 C 5.873260 5.756721 4.988711 3.820901 2.452501 18 C 6.446914 5.898077 5.303705 4.366310 2.817740 19 C 5.908826 4.980090 4.497930 3.874438 2.430297 20 C 4.962148 3.929087 3.172677 2.669599 1.471200 21 C 5.507345 4.805550 2.594821 1.469416 1.578253 22 C 6.626132 6.180013 3.870024 2.618385 2.688019 23 C 8.501444 8.398449 6.064280 4.790685 4.901800 24 C 8.810886 8.385385 6.021018 4.834204 4.745770 25 C 10.214047 9.657878 7.295268 6.185312 5.980077 26 C 11.294251 10.884016 8.492210 7.339916 7.191283 27 C 12.587410 12.074309 9.688723 8.585260 8.365467 28 C 12.907216 12.178686 9.850770 8.844007 8.517399 29 C 11.982242 11.103865 8.846868 7.919582 7.529614 30 C 10.617982 9.800940 7.521609 6.551877 6.203155 31 C 14.304288 13.514252 11.206591 10.236471 9.873660 32 H 1.080538 3.135851 4.464260 4.895199 5.516717 33 H 3.149726 1.079865 2.881250 4.052909 4.429239 34 H 5.197808 5.478056 4.174138 2.767363 2.220288 35 H 7.509671 6.947962 6.340761 5.367470 3.807612 36 H 5.982681 4.912538 2.752898 2.177942 2.208629 37 H 9.265399 9.315574 7.003117 5.730346 5.880431 38 H 11.218151 11.004146 8.611606 7.405232 7.360666 39 H 13.435036 13.015332 10.612722 9.482974 9.299313 40 H 12.413932 11.378463 9.215779 8.391870 7.930375 41 H 9.946775 8.985403 6.790971 5.916714 5.504239 42 H 4.147592 2.668047 1.085381 2.173687 2.899338 43 H 3.891520 3.182374 1.092925 2.117920 3.552806 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412357 1.448718 0.000000 19 C 2.762870 2.371395 1.345970 0.000000 20 C 2.438095 2.726695 2.349237 1.330647 0.000000 21 C 2.640165 3.737826 4.070461 3.646722 2.647980 22 C 3.122360 4.174020 4.696525 4.618994 3.883249 23 C 4.786236 5.660623 6.399969 6.679869 6.159880 24 C 4.872014 5.629693 6.067532 6.226522 5.782647 25 C 6.121310 6.705972 6.956814 7.135518 6.839539 26 C 7.174021 7.732839 8.093763 8.394771 8.132311 27 C 8.380086 8.837998 9.065835 9.362321 9.189602 28 C 8.676102 9.047906 9.053223 9.244853 9.144806 29 C 7.835558 8.194399 8.058022 8.123268 8.022540 30 C 6.531807 6.990850 6.951239 6.992612 6.791875 31 C 10.036893 10.337525 10.259411 10.453257 10.421473 32 H 5.687581 6.360054 7.060164 6.670719 5.822083 33 H 5.510683 6.107858 5.998294 4.906338 3.911428 34 H 1.081342 2.107539 3.396081 3.843943 3.427139 35 H 3.305240 2.186165 1.088390 2.159198 3.324180 36 H 3.479321 4.391335 4.387998 3.711071 2.720410 37 H 5.619650 6.443287 7.270233 7.651849 7.171986 38 H 7.211008 7.831925 8.375183 8.754640 8.441099 39 H 9.230030 9.681359 9.980070 10.342406 10.178132 40 H 8.337662 8.617728 8.304308 8.276528 8.242123 41 H 5.999854 6.446862 6.264041 6.158128 5.942460 42 H 4.300113 5.231667 5.249864 4.237868 2.939478 43 H 4.683443 5.875081 6.284200 5.526986 4.200825 21 22 23 24 25 21 C 0.000000 22 C 1.477177 0.000000 23 C 3.889846 2.424511 0.000000 24 C 3.615085 2.219682 1.365124 0.000000 25 C 4.863213 3.588052 2.539527 1.474584 0.000000 26 C 6.102331 4.727547 3.025392 2.507904 1.399225 27 C 7.282115 5.975584 4.407755 3.777156 2.419865 28 C 7.445936 6.306962 5.213031 4.269808 2.795352 29 C 6.475913 5.511396 4.953725 3.761892 2.419788 30 C 5.117575 4.127293 3.772683 2.484004 1.398422 31 C 8.821637 7.723131 6.623458 5.703782 4.229337 32 H 6.339484 7.346280 9.049106 9.481743 10.915916 33 H 5.014298 6.460934 8.788412 8.611931 9.788650 34 H 2.960013 3.087696 4.335804 4.719851 6.058617 35 H 4.902215 5.340562 6.806778 6.389220 7.097651 36 H 1.084787 2.123875 4.473731 3.903854 4.933658 37 H 4.931768 3.482866 1.079503 2.208198 2.944526 38 H 6.307090 4.853335 2.725993 2.737204 2.160120 39 H 8.228256 6.870287 5.066925 4.650974 3.402261 40 H 6.929246 6.142957 5.894766 4.629055 3.402271 41 H 4.453712 3.723099 4.037294 2.672248 2.142745 42 H 2.761024 4.149891 6.478420 6.206902 7.348755 43 H 3.054098 4.067489 6.032233 6.075727 7.344290 26 27 28 29 30 26 C 0.000000 27 C 1.383341 0.000000 28 C 2.406467 1.398293 0.000000 29 C 2.782531 2.420010 1.397271 0.000000 30 C 2.408412 2.782853 2.406633 1.384328 0.000000 31 C 3.717409 2.452735 1.433986 2.453196 3.718582 32 H 11.929695 13.252120 13.650167 12.783023 11.407895 33 H 11.075657 12.195857 12.177733 11.026603 9.779077 34 H 6.969286 8.247284 8.713496 8.012164 6.689655 35 H 8.171783 9.030539 8.948945 7.984201 7.003317 36 H 6.264213 7.322169 7.297105 6.197543 4.909147 37 H 2.913304 4.249079 5.290689 5.314705 4.315546 38 H 1.083777 2.128880 3.382305 3.866233 3.396878 39 H 2.144892 1.083758 2.154360 3.401631 3.866605 40 H 3.866402 3.401748 2.153290 1.083878 2.145956 41 H 3.386104 3.865357 3.391148 2.144576 1.082560 42 H 8.628171 9.734995 9.742200 8.635554 7.371050 43 H 8.468377 9.671462 9.894801 8.958951 7.647870 31 32 33 34 35 31 C 0.000000 32 H 15.061743 0.000000 33 H 13.464685 4.164853 0.000000 34 H 10.105044 5.615442 6.075095 0.000000 35 H 10.069795 8.092456 6.992763 4.187330 0.000000 36 H 8.611002 6.910841 4.891454 3.968949 5.151622 37 H 6.630401 9.733343 9.761050 5.043147 7.621717 38 H 4.579741 11.774711 11.296298 6.846598 8.506147 39 H 2.672690 14.056964 13.177891 9.017689 9.921005 40 H 2.673502 13.263415 11.200672 8.633124 8.174142 41 H 4.595034 10.788725 8.889217 6.303736 6.364946 42 H 11.043997 5.197648 2.576500 4.785607 6.232288 43 H 11.248689 4.794962 3.549596 4.771988 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628186 2.245112 0.000000 39 H 8.326052 4.696574 2.451928 0.000000 40 H 6.506330 6.336505 4.950083 4.296195 0.000000 41 H 4.089988 4.787999 4.288776 4.949115 2.476872 42 H 2.499606 7.481387 8.878802 10.711861 8.882048 43 H 3.188554 6.905927 8.532961 10.555624 9.373326 41 42 43 41 H 0.000000 42 H 6.532779 0.000000 43 H 6.992952 1.775990 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193363 0.0637134 0.0615755 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8026838059 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000157 -0.000108 0.000071 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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1217 258. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2514 1755. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512379 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 -0.000000196 0.000002018 -0.000000593 2 9 0.000001278 0.000002923 -0.000000463 3 9 0.000001403 -0.000000358 0.000000182 4 8 -0.000001282 0.000001599 0.000003025 5 1 0.000000211 0.000000463 -0.000002722 6 7 -0.000000395 -0.000001752 0.000003552 7 7 -0.000001295 -0.000001796 0.000000899 8 7 -0.000000028 -0.000001986 0.000000346 9 7 -0.000000357 0.000000007 -0.000001380 10 7 -0.000001293 0.000001826 0.000003645 11 6 0.000001977 0.000002642 -0.000002069 12 6 0.000001493 0.000000788 -0.000002529 13 6 0.000001447 -0.000000729 0.000000936 14 6 0.000000106 -0.000004101 -0.000000556 15 6 0.000000376 0.000001600 0.000003511 16 6 0.000001098 -0.000001098 -0.000000479 17 6 -0.000000085 0.000001358 -0.000000159 18 6 0.000001263 0.000002720 -0.000000287 19 6 0.000000533 -0.000002921 0.000001651 20 6 0.000001942 0.000001975 -0.000001057 21 6 -0.000000389 0.000001277 -0.000002561 22 6 -0.000000783 0.000000029 0.000000111 23 6 -0.000002544 -0.000001502 0.000001357 24 6 -0.000000464 -0.000000818 -0.000000635 25 6 -0.000000997 -0.000001294 -0.000000249 26 6 -0.000002240 -0.000000223 0.000001917 27 6 -0.000000677 -0.000001886 -0.000002672 28 6 0.000000275 0.000001432 -0.000000719 29 6 0.000000168 -0.000001923 -0.000001586 30 6 0.000000535 0.000003364 0.000001408 31 6 0.000000213 -0.000002463 -0.000003310 32 1 -0.000000151 -0.000000120 0.000000632 33 1 0.000001443 -0.000001285 0.000000201 34 1 -0.000000238 0.000001416 0.000000180 35 1 0.000001221 0.000001490 -0.000000254 36 1 0.000000805 -0.000001536 0.000000534 37 1 -0.000001588 0.000000625 -0.000000425 38 1 -0.000001497 0.000000472 -0.000000660 39 1 -0.000001546 -0.000000014 -0.000000451 40 1 0.000000563 0.000000104 0.000000229 41 1 0.000000004 -0.000000586 0.000000659 42 1 0.000000646 -0.000001226 0.000000212 43 1 -0.000000954 -0.000000510 0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004101 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004308 RMS 0.000000735 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= -8.18D-10 DEPred=-5.69D-10 R= 1.44D+00 Trust test= 1.44D+00 RLast= 3.89D-04 DXMaxT set to 2.44D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00075 0.00240 0.00309 0.00963 0.01076 Eigenvalues --- 0.01266 0.01458 0.01542 0.01666 0.01804 Eigenvalues --- 0.01872 0.01890 0.01965 0.02079 0.02097 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02315 0.02400 Eigenvalues --- 0.02434 0.02461 0.02535 0.02547 0.02610 Eigenvalues --- 0.02940 0.03622 0.04770 0.05087 0.05330 Eigenvalues --- 0.05610 0.05798 0.05933 0.06612 0.07296 Eigenvalues --- 0.08586 0.08669 0.09284 0.10224 0.12547 Eigenvalues --- 0.13082 0.15378 0.15821 0.15903 0.15989 Eigenvalues --- 0.16000 0.16001 0.16009 0.16094 0.16121 Eigenvalues --- 0.16643 0.17616 0.18142 0.20496 0.21161 Eigenvalues --- 0.22034 0.22466 0.22774 0.22931 0.23769 Eigenvalues --- 0.23970 0.24143 0.24406 0.24611 0.24998 Eigenvalues --- 0.25115 0.25832 0.26008 0.26225 0.28052 Eigenvalues --- 0.29568 0.30167 0.31223 0.31819 0.32880 Eigenvalues --- 0.33298 0.33781 0.34459 0.34992 0.35094 Eigenvalues --- 0.35289 0.35342 0.35364 0.35425 0.35476 Eigenvalues --- 0.35509 0.35619 0.35821 0.35833 0.35924 Eigenvalues --- 0.35979 0.36416 0.36729 0.40421 0.42233 Eigenvalues --- 0.42762 0.43675 0.45325 0.46074 0.46640 Eigenvalues --- 0.46888 0.47685 0.48286 0.49750 0.49902 Eigenvalues --- 0.50677 0.51610 0.52229 0.52807 0.53090 Eigenvalues --- 0.55321 0.56410 0.56504 0.58760 0.61026 Eigenvalues --- 0.65035 0.67740 1.56110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.13942920D-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= 7.49726928D-04 Quartic linear search produced a step of 0.33607. Iteration 1 RMS(Cart)= 0.00008349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24165 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85461 0.00000 0.00000 0.00000 0.00001 1.85462 R6 2.60749 -0.00000 0.00000 -0.00000 -0.00000 2.60749 R7 2.55748 -0.00000 -0.00000 -0.00000 -0.00001 2.55747 R8 2.49530 -0.00000 0.00000 -0.00000 -0.00000 2.49530 R9 2.56067 0.00000 -0.00000 0.00000 -0.00000 2.56067 R10 2.49301 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53270 0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60307 0.00000 -0.00000 0.00000 0.00000 2.60307 R15 2.18702 0.00000 -0.00000 0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R18 2.86513 0.00000 -0.00000 0.00000 -0.00000 2.86513 R19 2.05107 -0.00000 0.00000 -0.00000 0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77679 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79901 0.00000 0.00000 0.00000 0.00001 2.79901 R24 2.78017 0.00000 0.00000 0.00000 0.00001 2.78017 R25 2.98247 -0.00000 -0.00001 -0.00001 -0.00002 2.98245 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73768 -0.00000 -0.00000 0.00000 -0.00000 2.73768 R29 2.54351 -0.00000 -0.00000 -0.00000 -0.00001 2.54351 R30 2.05676 0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51456 -0.00000 -0.00000 -0.00000 -0.00000 2.51455 R32 2.79146 0.00000 -0.00000 0.00000 0.00000 2.79146 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 -0.00000 -0.00000 -0.00000 2.57971 R35 2.03997 -0.00000 0.00000 -0.00000 0.00000 2.03997 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61414 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04800 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 -0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 -0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 -0.00000 -0.00000 -0.00000 2.04574 A1 1.55304 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87019 -0.00000 0.00000 -0.00001 -0.00001 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 -0.00000 -0.00000 0.00000 0.00000 1.90722 A6 2.09477 0.00000 0.00000 0.00000 0.00001 2.09478 A7 2.28107 -0.00000 -0.00000 -0.00000 -0.00001 2.28106 A8 1.95535 0.00000 -0.00000 0.00000 0.00000 1.95535 A9 1.99863 0.00000 -0.00000 0.00000 0.00000 1.99863 A10 2.15876 0.00000 0.00000 0.00000 0.00000 2.15876 A11 2.12580 -0.00000 0.00000 -0.00000 -0.00000 2.12580 A12 1.92666 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 -0.00000 -0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00001 2.14511 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 -0.00000 -0.00000 -0.00000 1.88839 A17 1.90142 0.00000 0.00000 0.00000 0.00001 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 -0.00000 -0.00000 -0.00000 1.90651 A21 1.97042 -0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 0.00000 -0.00000 -0.00000 2.00847 A23 2.00471 -0.00000 -0.00000 0.00000 0.00000 2.00471 A24 2.12810 0.00000 0.00000 0.00000 0.00001 2.12810 A25 2.10669 0.00000 0.00000 -0.00000 -0.00000 2.10669 A26 2.03506 -0.00000 -0.00000 -0.00000 -0.00000 2.03506 A27 2.15079 0.00000 -0.00000 -0.00000 -0.00001 2.15078 A28 1.94326 0.00000 -0.00000 -0.00000 -0.00000 1.94326 A29 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A30 2.10301 0.00000 0.00000 0.00001 0.00001 2.10302 A31 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A32 2.08177 0.00000 -0.00000 -0.00000 -0.00000 2.08177 A33 2.09976 0.00000 -0.00000 0.00000 -0.00000 2.09976 A34 2.10896 0.00000 -0.00000 0.00000 0.00000 2.10896 A35 2.07294 -0.00000 -0.00000 -0.00000 -0.00000 2.07294 A36 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A37 2.02558 -0.00000 -0.00000 -0.00001 -0.00001 2.02557 A38 2.06504 0.00000 0.00000 0.00000 0.00001 2.06505 A39 2.17559 0.00000 -0.00000 0.00001 0.00000 2.17559 A40 2.14202 0.00000 0.00001 0.00001 0.00002 2.14204 A41 2.05647 0.00000 0.00000 0.00000 0.00001 2.05648 A42 2.11905 0.00000 0.00000 0.00000 0.00001 2.11905 A43 2.09842 -0.00000 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0.00000 -0.00000 0.00000 -0.00898 D4 3.13821 0.00000 0.00001 -0.00002 -0.00001 3.13820 D5 -0.81036 -0.00000 -0.00001 -0.00001 -0.00003 -0.81038 D6 1.74229 0.00000 -0.00001 -0.00001 -0.00002 1.74227 D7 2.96365 -0.00000 -0.00001 -0.00002 -0.00003 2.96362 D8 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D9 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D10 0.00822 -0.00000 -0.00000 0.00000 -0.00000 0.00822 D11 -3.12905 -0.00000 0.00000 -0.00001 -0.00000 -3.12905 D12 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D13 3.12704 -0.00000 -0.00000 0.00000 0.00000 3.12704 D14 0.00510 -0.00000 0.00000 0.00000 0.00000 0.00510 D15 -3.13706 -0.00000 0.00000 -0.00000 -0.00000 -3.13706 D16 -0.00572 -0.00000 0.00000 -0.00000 0.00000 -0.00572 D17 3.13174 0.00000 -0.00000 0.00001 0.00001 3.13175 D18 -3.13026 0.00000 0.00000 -0.00000 -0.00000 -3.13026 D19 0.00721 0.00000 -0.00000 0.00001 0.00000 0.00721 D20 -0.87594 0.00000 0.00002 0.00002 0.00004 -0.87589 D21 -3.03027 0.00000 0.00002 0.00002 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0.00000 -0.00001 -0.00000 -0.00009 D95 -0.00031 0.00000 0.00000 -0.00001 -0.00000 -0.00031 D96 3.14156 0.00000 0.00000 -0.00001 -0.00000 3.14155 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D99 3.13993 0.00000 0.00000 -0.00001 -0.00001 3.13992 D100 -0.00105 0.00000 0.00000 -0.00001 -0.00001 -0.00105 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D103 3.14108 0.00000 0.00000 -0.00001 -0.00000 3.14108 D104 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 -0.00000 0.00000 0.00000 0.00027 D106 3.14150 -0.00000 -0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000477 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-2.500397D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704667 5.287742 7.303540 2 9 0 -1.133206 7.891037 3.766048 3 9 0 3.822653 9.715667 3.919662 4 8 0 3.136728 5.682789 4.877091 5 1 0 3.383826 5.429980 3.961548 6 7 0 5.344241 7.383666 0.976065 7 7 0 4.519345 5.987227 2.532670 8 7 0 5.005891 7.108899 3.116865 9 7 0 2.010127 7.549696 8.469481 10 7 0 -0.422566 9.362505 15.450296 11 6 0 4.742461 6.202924 1.250443 12 6 0 5.487702 7.927051 2.170949 13 6 0 4.928922 7.269513 4.559384 14 6 0 3.522445 6.995615 5.054917 15 6 0 2.376021 8.048015 4.911717 16 6 0 1.037600 7.525851 4.551376 17 6 0 0.081602 8.356642 4.102294 18 6 0 0.274848 9.788526 4.207882 19 6 0 1.550947 10.216028 4.186960 20 6 0 2.585995 9.400627 4.372466 21 6 0 3.025118 7.624223 6.286464 22 6 0 2.275263 6.935005 7.356395 23 6 0 1.066870 5.490226 8.883050 24 6 0 1.322255 6.746507 9.352199 25 6 0 0.939910 7.292734 10.667435 26 6 0 0.257337 6.517317 11.611181 27 6 0 -0.095268 7.044477 12.840570 28 6 0 0.233032 8.368257 13.148877 29 6 0 0.915055 9.152680 12.215127 30 6 0 1.262678 8.615174 10.987687 31 6 0 -0.129834 8.918731 14.422307 32 1 0 4.461244 5.483671 0.494695 33 1 0 5.921456 8.890492 2.393993 34 1 0 0.833418 6.470156 4.665912 35 1 0 -0.580659 10.406785 4.473322 36 1 0 3.628597 8.430178 6.690211 37 1 0 0.550328 4.677713 9.371244 38 1 0 -0.003839 5.489009 11.389953 39 1 0 -0.623843 6.435934 13.565011 40 1 0 1.169256 10.178777 12.454500 41 1 0 1.790800 9.216314 10.258542 42 1 0 5.264859 8.271385 4.807274 43 1 0 5.590719 6.540252 5.033397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229199 0.000000 3 F 5.961796 5.283314 0.000000 4 O 2.845086 4.933874 4.201341 0.000000 5 H 3.742822 5.147679 4.308298 0.981422 0.000000 6 N 7.594494 7.070980 4.051941 4.794174 4.071023 7 N 5.583269 6.090734 4.038612 2.738726 1.908302 8 N 5.634087 6.222676 2.973176 2.936998 2.482610 9 N 2.563037 5.667393 5.355141 4.202361 5.167370 10 N 9.354060 11.797961 12.292361 11.747406 12.725750 11 C 6.834159 6.610708 4.506678 4.000187 3.129444 12 C 6.900782 6.810438 3.004918 4.229302 3.723963 13 C 4.674786 6.145329 2.759845 2.414662 2.475603 14 C 3.358192 4.913049 2.962703 1.379823 1.914650 15 C 3.713575 3.694845 2.420326 2.484787 2.961858 16 C 3.609504 2.337199 3.598732 2.812348 3.200835 17 C 4.722337 1.343729 3.984440 4.133231 4.414731 18 C 5.646639 2.403809 3.560239 5.049284 5.359417 19 C 5.833070 3.575952 2.341465 4.851931 5.129962 20 C 5.126769 4.059442 1.354106 3.792133 4.070802 21 C 2.870048 4.869840 3.257599 2.401656 3.216925 22 C 1.744089 5.042048 4.683762 2.908112 3.875435 23 C 1.715411 6.065306 7.076998 4.513214 5.439954 24 C 2.543863 6.208408 6.676853 4.944735 5.919666 25 C 3.990067 7.230831 7.727435 6.398907 7.376415 26 C 4.707694 8.084975 9.060926 7.371248 8.335114 27 C 6.081495 9.172836 10.102868 8.701551 9.672007 28 C 6.769287 9.493779 9.993964 9.168731 10.147315 29 C 6.299596 8.784876 8.808281 8.415624 9.384822 30 C 4.983984 7.643083 7.597469 7.032093 8.000711 31 C 8.199166 10.752617 11.250014 10.594947 11.573447 32 H 7.348298 6.913396 5.481605 4.582509 3.630810 33 H 7.407075 7.256012 2.722784 4.920350 4.568581 34 H 3.018984 2.587715 4.475014 2.443313 2.843005 35 H 6.279924 2.671055 4.491473 6.024793 6.383388 36 H 3.735315 5.613927 3.060405 3.328285 4.062844 37 H 2.445411 6.676673 8.112265 5.281766 6.153002 38 H 4.433766 8.072741 9.397443 7.233124 8.164617 39 H 6.778372 9.919498 11.115787 9.496793 10.454657 40 H 7.123291 9.274928 8.949774 9.027844 9.979260 41 H 4.916617 7.242834 6.675266 6.577030 7.518390 42 H 5.273370 6.493385 2.225705 3.351812 3.510999 43 H 4.671588 6.974379 3.801279 2.604179 2.692943 6 7 8 9 10 6 N 0.000000 7 N 2.248003 0.000000 8 N 2.184720 1.355049 0.000000 9 N 8.203364 6.631984 6.149749 0.000000 10 N 15.705898 14.236574 13.662372 7.611573 0.000000 11 C 1.353357 1.319247 2.091344 7.835430 15.436849 12 C 1.320454 2.198062 1.340250 7.204681 14.605918 13 C 3.609113 2.433018 1.453472 4.887405 12.313855 14 C 4.484034 2.893507 2.443254 3.775362 11.367902 15 C 4.974037 3.807958 3.319586 3.611078 10.982788 16 C 5.599127 4.308721 4.240166 4.037069 11.148626 17 C 6.198013 5.269858 5.174607 4.841766 11.403644 18 C 6.475087 5.939020 5.545583 5.117106 11.272078 19 C 5.720245 5.425018 4.768228 5.065586 11.466734 20 C 4.817841 4.332896 3.561523 4.532450 11.479165 21 C 5.799701 4.359293 3.772980 2.408594 9.944042 22 C 7.094261 5.403935 5.045809 1.298886 8.870303 23 C 9.187025 7.245269 7.168325 2.302649 7.767991 24 C 9.313537 7.569932 7.251200 1.377488 6.861096 25 C 10.645612 8.982823 8.577710 2.458129 5.386655 26 C 11.820865 10.043160 9.749469 3.742774 4.826611 27 C 13.056408 11.343069 10.980729 4.877945 3.505859 28 C 13.239005 11.693829 11.180673 5.071968 2.591306 29 C 12.209161 10.805598 10.182846 4.218838 3.507076 30 C 10.881560 9.433944 8.844793 2.834658 4.828398 31 C 14.598745 13.098551 12.548474 6.472235 1.157320 32 H 2.149740 2.100069 3.132696 8.594979 16.203919 33 H 2.148074 3.227087 2.129525 7.348999 14.523652 34 H 5.898898 4.286023 4.496340 4.125190 11.235930 35 H 7.514951 7.022012 6.627637 5.553775 11.027669 36 H 6.057234 4.903731 4.051113 2.561347 9.696404 37 H 10.039065 8.014613 8.054811 3.345516 7.736192 38 H 11.859206 9.957855 9.806398 4.102639 5.627227 39 H 13.964161 12.180569 11.887411 5.843174 3.487066 40 H 12.529869 11.279844 10.551557 4.847629 3.489268 41 H 10.106924 8.806875 8.110583 2.454884 5.645766 42 H 3.933512 3.308624 2.067830 4.952360 12.116569 43 H 4.151390 2.776205 2.082901 5.064217 12.354615 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481590 2.539529 0.000000 14 C 4.073183 3.612074 1.516163 0.000000 15 C 4.733849 4.148373 2.692120 1.562798 0.000000 16 C 5.135396 5.062687 3.899764 2.590204 1.481173 17 C 5.873259 5.756784 4.988717 3.820901 2.452504 18 C 6.446903 5.898138 5.303715 4.366315 2.817746 19 C 5.908799 4.980136 4.497929 3.874430 2.430288 20 C 4.962125 3.929123 3.172679 2.669599 1.471204 21 C 5.507346 4.805568 2.594821 1.469418 1.578244 22 C 6.626135 6.180030 3.870023 2.618385 2.688010 23 C 8.501447 8.398462 6.064272 4.790684 4.901800 24 C 8.810888 8.385403 6.021019 4.834204 4.745759 25 C 10.214051 9.657901 7.295276 6.185316 5.980063 26 C 11.294250 10.884027 8.492193 7.339911 7.191292 27 C 12.587410 12.074324 9.688714 8.585256 8.365469 28 C 12.907221 12.178716 9.850788 8.844014 8.517380 29 C 11.982253 11.103907 8.846912 7.919597 7.529575 30 C 10.617993 9.800980 7.521652 6.551892 6.203114 31 C 14.304296 13.514285 11.206614 10.236480 9.873641 32 H 1.080538 3.135850 4.464264 4.895196 5.516711 33 H 3.149724 1.079865 2.881252 4.052940 4.429312 34 H 5.197832 5.478115 4.174144 2.767363 2.220289 35 H 7.509660 6.948022 6.340770 5.367475 3.807616 36 H 5.982677 4.912548 2.752892 2.177940 2.208627 37 H 9.265401 9.315584 7.003108 5.730343 5.880432 38 H 11.218142 11.004141 8.611563 7.405217 7.360693 39 H 13.435033 13.015339 10.612699 9.482966 9.299327 40 H 12.413948 11.378517 9.215843 8.391892 7.930322 41 H 9.946792 8.985457 6.791042 5.916740 5.504175 42 H 4.147588 2.668039 1.085381 2.173688 2.899342 43 H 3.891539 3.182362 1.092925 2.117918 3.552807 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412359 1.448718 0.000000 19 C 2.762857 2.371384 1.345967 0.000000 20 C 2.438098 2.726699 2.349246 1.330645 0.000000 21 C 2.640158 3.737823 4.070466 3.646718 2.647986 22 C 3.122345 4.174012 4.696528 4.618990 3.883257 23 C 4.786233 5.660629 6.399990 6.679880 6.159898 24 C 4.871993 5.629677 6.067532 6.226522 5.782659 25 C 6.121280 6.705943 6.956803 7.135515 6.839550 26 C 7.174036 7.732876 8.093821 8.394816 8.132350 27 C 8.380086 8.838015 9.065874 9.362356 9.189635 28 C 8.676060 9.047858 9.053193 9.244843 9.144814 29 C 7.835475 8.194289 8.057923 8.123209 8.022521 30 C 6.531722 6.990738 6.951138 6.992548 6.791852 31 C 10.036848 10.337472 10.259376 10.453245 10.421481 32 H 5.687574 6.360032 7.060131 6.670672 5.822046 33 H 5.510771 6.107961 5.998404 4.906437 3.911507 34 H 1.081342 2.107539 3.396081 3.843930 3.427142 35 H 3.305244 2.186169 1.088390 2.159197 3.324188 36 H 3.479323 4.391344 4.388018 3.711085 2.720428 37 H 5.619649 6.443295 7.270254 7.651861 7.172004 38 H 7.211065 7.832024 8.375300 8.754723 8.441157 39 H 9.230056 9.681414 9.980149 10.342469 10.178180 40 H 8.337549 8.617570 8.304154 8.276430 8.242084 41 H 5.999727 6.446688 6.263866 6.158008 5.942407 42 H 4.300119 5.231675 5.249876 4.237873 2.939482 43 H 4.683443 5.875083 6.284206 5.526983 4.200826 21 22 23 24 25 21 C 0.000000 22 C 1.477179 0.000000 23 C 3.889851 2.424515 0.000000 24 C 3.615088 2.219682 1.365124 0.000000 25 C 4.863218 3.588053 2.539524 1.474584 0.000000 26 C 6.102333 4.727546 3.025385 2.507902 1.399226 27 C 7.282117 5.975581 4.407746 3.777153 2.419863 28 C 7.445942 6.306962 5.213025 4.269806 2.795350 29 C 6.475924 5.511399 4.953721 3.761892 2.419786 30 C 5.117586 4.127297 3.772684 2.484007 1.398424 31 C 8.821645 7.723133 6.623452 5.703781 4.229336 32 H 6.339480 7.346279 9.049106 9.481740 10.915913 33 H 5.014333 6.460967 8.788440 8.611966 9.788691 34 H 2.960001 3.087669 4.335783 4.719812 6.058569 35 H 4.902220 5.340567 6.806805 6.389222 7.097639 36 H 1.084787 2.123878 4.473735 3.903863 4.933673 37 H 4.931772 3.482870 1.079503 2.208199 2.944524 38 H 6.307086 4.853329 2.725983 2.737201 2.160120 39 H 8.228256 6.870284 5.066915 4.650971 3.402260 40 H 6.929260 6.142962 5.894764 4.629056 3.402270 41 H 4.453729 3.723108 4.037299 2.672253 2.142747 42 H 2.761025 4.149893 6.478418 6.206909 7.348770 43 H 3.054092 4.067481 6.032213 6.075721 7.344293 26 27 28 29 30 26 C 0.000000 27 C 1.383339 0.000000 28 C 2.406466 1.398294 0.000000 29 C 2.782531 2.420010 1.397271 0.000000 30 C 2.408414 2.782855 2.406633 1.384327 0.000000 31 C 3.717408 2.452737 1.433987 2.453196 3.718582 32 H 11.929691 13.252115 13.650163 12.783020 11.407894 33 H 11.075683 12.195889 12.177785 11.026670 9.779141 34 H 6.969279 8.247262 8.713435 8.012069 6.689560 35 H 8.171855 9.030590 8.948908 7.984077 7.003193 36 H 6.264214 7.322176 7.297128 6.197581 4.909186 37 H 2.913297 4.249069 5.290681 5.314698 4.315546 38 H 1.083777 2.128880 3.382305 3.866233 3.396880 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401750 2.153290 1.083878 2.145954 41 H 3.386107 3.865358 3.391148 2.144575 1.082559 42 H 8.628161 9.734993 9.742228 8.635609 7.371102 43 H 8.468337 9.671435 9.894819 8.959010 7.647929 31 32 33 34 35 31 C 0.000000 32 H 15.061741 0.000000 33 H 13.464741 4.164851 0.000000 34 H 10.104980 5.615454 6.075177 0.000000 35 H 10.069750 8.092423 6.992871 4.187332 0.000000 36 H 8.611028 6.910834 4.891480 3.968942 5.151641 37 H 6.630392 9.733343 9.761074 5.043128 7.621748 38 H 4.579742 11.774704 11.296305 6.846633 8.506294 39 H 2.672692 14.056959 13.177915 9.017691 9.921105 40 H 2.673502 13.263414 11.200754 8.633004 8.173946 41 H 4.595033 10.788726 8.889297 6.303608 6.364731 42 H 11.044031 5.197643 2.576498 4.785611 6.232297 43 H 11.248712 4.794986 3.549573 4.771988 7.304085 36 37 38 39 40 36 H 0.000000 37 H 5.544788 0.000000 38 H 6.628171 2.245103 0.000000 39 H 8.326052 4.696562 2.451927 0.000000 40 H 6.506381 6.336501 4.950084 4.296197 0.000000 41 H 4.090048 4.788002 4.288778 4.949116 2.476870 42 H 2.499603 7.481383 8.878764 10.711846 8.882126 43 H 3.188538 6.905905 8.532878 10.555572 9.373418 41 42 43 41 H 0.000000 42 H 6.532862 0.000000 43 H 6.993056 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193379 0.0637134 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028304995 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000050 0.000040 -0.000027 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2270. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3294 1196. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2270. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1684 176. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512379 A.U. after 5 cycles NFock= 5 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 -0.000000737 0.000000158 -0.000000272 2 9 0.000001544 0.000002673 -0.000000161 3 9 0.000002177 -0.000000288 0.000000179 4 8 -0.000000019 0.000000448 -0.000000406 5 1 -0.000000643 -0.000000320 -0.000000699 6 7 0.000000310 -0.000000487 0.000001987 7 7 -0.000000892 -0.000000645 0.000000438 8 7 0.000000474 -0.000000806 0.000001326 9 7 -0.000000090 0.000000064 -0.000000340 10 7 -0.000001765 0.000002246 0.000004814 11 6 0.000001016 0.000000303 -0.000000755 12 6 0.000000970 -0.000000315 -0.000001891 13 6 0.000000949 -0.000000453 -0.000000028 14 6 -0.000001159 -0.000002418 0.000000686 15 6 0.000001459 0.000001761 0.000001442 16 6 0.000000525 0.000000411 -0.000000309 17 6 -0.000000524 -0.000000068 -0.000000469 18 6 0.000001696 0.000003008 -0.000000071 19 6 0.000001716 -0.000000765 0.000000905 20 6 -0.000000344 0.000000154 0.000000020 21 6 0.000000259 0.000000815 -0.000001592 22 6 -0.000000822 0.000000069 0.000000259 23 6 -0.000001487 -0.000000511 -0.000000225 24 6 -0.000000853 -0.000000265 -0.000000265 25 6 -0.000000714 -0.000000529 -0.000000387 26 6 -0.000001507 -0.000000169 0.000000130 27 6 -0.000001183 -0.000000710 -0.000000610 28 6 -0.000000264 0.000000679 -0.000000313 29 6 0.000000116 -0.000000494 -0.000000446 30 6 0.000000226 0.000000933 0.000000535 31 6 0.000000925 -0.000003020 -0.000004961 32 1 -0.000000201 -0.000000155 0.000000357 33 1 0.000001232 -0.000001177 0.000000910 34 1 -0.000000211 0.000001107 -0.000000160 35 1 0.000001330 0.000001201 -0.000000030 36 1 0.000000447 -0.000001074 0.000000704 37 1 -0.000001533 0.000000650 -0.000000566 38 1 -0.000001515 0.000000560 -0.000000575 39 1 -0.000001403 0.000000238 -0.000000589 40 1 0.000000426 -0.000000374 0.000000258 41 1 0.000000161 -0.000000540 0.000000333 42 1 0.000000528 -0.000000955 0.000000464 43 1 -0.000000622 -0.000000939 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004961 RMS 0.000001142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005626 RMS 0.000000463 Search for a local minimum. Step number 24 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -3.37D-10 DEPred=-2.50D-10 R= 1.35D+00 Trust test= 1.35D+00 RLast= 2.85D-04 DXMaxT set to 2.44D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00081 0.00237 0.00313 0.00891 0.01080 Eigenvalues --- 0.01274 0.01456 0.01534 0.01626 0.01804 Eigenvalues --- 0.01872 0.01890 0.01966 0.02084 0.02097 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02230 0.02236 0.02239 0.02274 0.02379 Eigenvalues --- 0.02437 0.02453 0.02535 0.02555 0.02606 Eigenvalues --- 0.02882 0.03667 0.04709 0.05179 0.05377 Eigenvalues --- 0.05627 0.05790 0.05964 0.06607 0.07330 Eigenvalues --- 0.08367 0.08506 0.09255 0.10086 0.12454 Eigenvalues --- 0.13018 0.15416 0.15814 0.15875 0.15988 Eigenvalues --- 0.16000 0.16001 0.16009 0.16039 0.16174 Eigenvalues --- 0.16464 0.17777 0.18476 0.20579 0.21075 Eigenvalues --- 0.22026 0.22687 0.22781 0.22965 0.23790 Eigenvalues --- 0.23952 0.24190 0.24380 0.24426 0.24998 Eigenvalues --- 0.25163 0.25746 0.25905 0.26253 0.28445 Eigenvalues --- 0.29193 0.30218 0.30704 0.31816 0.32786 Eigenvalues --- 0.33305 0.33893 0.34394 0.34989 0.35085 Eigenvalues --- 0.35273 0.35340 0.35388 0.35424 0.35475 Eigenvalues --- 0.35526 0.35622 0.35780 0.35830 0.35973 Eigenvalues --- 0.36012 0.36722 0.36929 0.40470 0.42212 Eigenvalues --- 0.42766 0.43743 0.44418 0.46058 0.46340 Eigenvalues --- 0.46885 0.47692 0.48313 0.49182 0.49792 Eigenvalues --- 0.50650 0.51208 0.51999 0.52381 0.53557 Eigenvalues --- 0.55272 0.56535 0.57053 0.58968 0.60925 Eigenvalues --- 0.65057 0.67636 1.46987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-8.83814886D-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= 8.06148376D-04 Quartic linear search produced a step of 0.07148. Iteration 1 RMS(Cart)= 0.00016010 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 3.29585 0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 0.00000 -0.00000 2.60749 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49530 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 0.00000 0.00000 2.74667 R13 2.45454 -0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60307 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00001 -0.00000 0.00000 0.00000 2.18702 R16 2.04192 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0.00000 2.57971 R35 2.03997 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 -0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 -0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 -0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 -0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 -0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 0.00000 -0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15876 0.00000 0.00000 0.00000 0.00000 2.15876 A11 2.12580 -0.00000 -0.00000 -0.00000 -0.00000 2.12580 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 -0.00000 -0.00000 -0.00000 2.21142 A14 2.14511 -0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93214 -0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 0.00000 -0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 -0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 -0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 -0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00847 0.00000 -0.00000 0.00000 0.00000 2.00848 A23 2.00471 0.00000 0.00000 0.00000 0.00000 2.00471 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 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-0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000904 0.000006 NO RMS Displacement 0.000160 0.000004 NO Predicted change in Energy=-1.856691D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704767 5.287735 7.303577 2 9 0 -1.133236 7.890885 3.766069 3 9 0 3.822561 9.715674 3.919588 4 8 0 3.136784 5.682801 4.877115 5 1 0 3.383869 5.429993 3.961566 6 7 0 5.344258 7.383681 0.976058 7 7 0 4.519346 5.987269 2.532677 8 7 0 5.005895 7.108947 3.116859 9 7 0 2.010122 7.549721 8.469479 10 7 0 -0.422550 9.362502 15.450308 11 6 0 4.742472 6.202946 1.250447 12 6 0 5.487716 7.927083 2.170934 13 6 0 4.928923 7.269583 4.559376 14 6 0 3.522456 6.995644 5.054918 15 6 0 2.375996 8.048004 4.911715 16 6 0 1.037588 7.525787 4.551392 17 6 0 0.081558 8.356536 4.102299 18 6 0 0.274756 9.788430 4.207853 19 6 0 1.550842 10.215965 4.186914 20 6 0 2.585923 9.400609 4.372425 21 6 0 3.025113 7.624254 6.286458 22 6 0 2.275287 6.935023 7.356403 23 6 0 1.066957 5.490214 8.883083 24 6 0 1.322280 6.746516 9.352208 25 6 0 0.939917 7.292746 10.667438 26 6 0 0.257083 6.517416 11.611067 27 6 0 -0.095519 7.044571 12.840458 28 6 0 0.233041 8.368259 13.148883 29 6 0 0.915315 9.152598 12.215245 30 6 0 1.262935 8.615099 10.987803 31 6 0 -0.129821 8.918727 14.422317 32 1 0 4.461255 5.483683 0.494709 33 1 0 5.921475 8.890525 2.393965 34 1 0 0.833441 6.470089 4.665957 35 1 0 -0.580767 10.406667 4.473290 36 1 0 3.628573 8.430230 6.690194 37 1 0 0.550474 4.677677 9.371300 38 1 0 -0.004317 5.489187 11.389739 39 1 0 -0.624299 6.436097 13.564808 40 1 0 1.169714 10.178625 12.454709 41 1 0 1.791249 9.216173 10.258743 42 1 0 5.264825 8.271472 4.807247 43 1 0 5.590745 6.540356 5.033404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229208 0.000000 3 F 5.961802 5.283308 0.000000 4 O 2.845077 4.933875 4.201335 0.000000 5 H 3.742814 5.147664 4.308280 0.981424 0.000000 6 N 7.594497 7.071021 4.051928 4.794182 4.071029 7 N 5.583251 6.090705 4.038569 2.738717 1.908295 8 N 5.634080 6.222686 2.973160 2.937000 2.482616 9 N 2.563035 5.667376 5.355166 4.202360 5.167369 10 N 9.354059 11.797973 12.292404 11.747402 12.725747 11 C 6.834153 6.610706 4.506640 4.000188 3.129444 12 C 6.900789 6.810490 3.004927 4.229314 3.723975 13 C 4.674777 6.145333 2.759842 2.414663 2.475612 14 C 3.358186 4.913050 2.962703 1.379823 1.914650 15 C 3.713575 3.694847 2.420329 2.484790 2.961852 16 C 3.609505 2.337200 3.598730 2.812350 3.200825 17 C 4.722344 1.343728 3.984437 4.133232 4.414716 18 C 5.646653 2.403808 3.560240 5.049287 5.359404 19 C 5.833073 3.575945 2.341465 4.851924 5.129941 20 C 5.126775 4.059443 1.354105 3.792131 4.070788 21 C 2.870047 4.869838 3.257612 2.401658 3.216926 22 C 1.744088 5.042043 4.683778 2.908110 3.875434 23 C 1.715412 6.065303 7.077016 4.513209 5.439949 24 C 2.543861 6.208388 6.676876 4.944731 5.919662 25 C 3.990066 7.230810 7.727464 6.398904 7.376413 26 C 4.707693 8.084762 9.060924 7.371252 8.335115 27 C 6.081492 9.172656 10.102874 8.701553 9.672007 28 C 6.769284 9.493776 9.994002 9.168727 10.147311 29 C 6.299594 8.785047 8.808352 8.415614 9.384815 30 C 4.983983 7.643269 7.597541 7.032083 8.000704 31 C 8.199164 10.752624 11.250057 10.594942 11.573444 32 H 7.348286 6.913374 5.481557 4.582505 3.630804 33 H 7.407092 7.256094 2.722837 4.920369 4.568599 34 H 3.018976 2.587716 4.475012 2.443317 2.843000 35 H 6.279941 2.671056 4.491475 6.024796 6.383375 36 H 3.735310 5.613931 3.060434 3.328284 4.062845 37 H 2.445412 6.676690 8.112283 5.281758 6.152994 38 H 4.433765 8.072357 9.397412 7.233137 8.164622 39 H 6.778370 9.919209 11.115775 9.496799 10.454659 40 H 7.123289 9.275224 8.949873 9.027830 9.979251 41 H 4.916616 7.243191 6.675375 6.577013 7.518380 42 H 5.273363 6.493387 2.225710 3.351814 3.511007 43 H 4.671570 6.974380 3.801278 2.604179 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184719 1.355050 0.000000 9 N 8.203376 6.631974 6.149754 0.000000 10 N 15.705913 14.236563 13.662374 7.611573 0.000000 11 C 1.353356 1.319248 2.091345 7.835429 15.436848 12 C 1.320453 2.198062 1.340251 7.204701 14.605938 13 C 3.609112 2.433021 1.453473 4.887410 12.313852 14 C 4.484042 2.893494 2.443256 3.775365 11.367903 15 C 4.974062 3.807939 3.319593 3.611071 10.982792 16 C 5.599162 4.308699 4.240176 4.037053 11.148627 17 C 6.198051 5.269829 5.174617 4.841753 11.403658 18 C 6.475119 5.938988 5.545590 5.117105 11.272109 19 C 5.720265 5.424978 4.768225 5.065586 11.466766 20 C 4.817854 4.332862 3.561520 4.532459 11.479192 21 C 5.799712 4.359281 3.772982 2.408597 9.944045 22 C 7.094271 5.403922 5.045810 1.298885 8.870302 23 C 9.187033 7.245255 7.168324 2.302650 7.767991 24 C 9.313548 7.569920 7.251203 1.377489 6.861096 25 C 10.645625 8.982812 8.577715 2.458129 5.386655 26 C 11.820879 10.043162 9.749496 3.742776 4.826612 27 C 13.056422 11.343069 10.980753 4.877946 3.505863 28 C 13.239018 11.693817 11.180675 5.071967 2.591307 29 C 12.209173 10.805576 10.182827 4.218836 3.507075 30 C 10.881573 9.433921 8.844772 2.834656 4.828397 31 C 14.598760 13.098540 12.548476 6.472235 1.157320 32 H 2.149740 2.100068 3.132696 8.594970 16.203910 33 H 2.148072 3.227088 2.129527 7.349035 14.523688 34 H 5.898939 4.286012 4.496356 4.125163 11.235915 35 H 7.514985 7.021980 6.627643 5.553771 11.027703 36 H 6.057242 4.903721 4.051113 2.561354 9.696408 37 H 10.039069 8.014596 8.054805 3.345518 7.736194 38 H 11.859220 9.957869 9.806446 4.102643 5.627229 39 H 13.964176 12.180576 11.887449 5.843176 3.487070 40 H 12.529882 11.279815 10.551523 4.847626 3.489265 41 H 10.106936 8.806840 8.110540 2.454880 5.645765 42 H 3.933508 3.308623 2.067829 4.952369 12.116572 43 H 4.151386 2.776227 2.082904 5.064216 12.354599 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481593 2.539530 0.000000 14 C 4.073182 3.612089 1.516164 0.000000 15 C 4.733849 4.148409 2.692121 1.562799 0.000000 16 C 5.135397 5.062732 3.899768 2.590205 1.481175 17 C 5.873255 5.756834 4.988720 3.820902 2.452507 18 C 6.446893 5.898186 5.303718 4.366318 2.817749 19 C 5.908778 4.980174 4.497924 3.874424 2.430282 20 C 4.962107 3.929153 3.172676 2.669598 1.471205 21 C 5.507345 4.805586 2.594821 1.469419 1.578239 22 C 6.626133 6.180046 3.870022 2.618385 2.688005 23 C 8.501443 8.398475 6.064270 4.790683 4.901800 24 C 8.810886 8.385421 6.021022 4.834205 4.745753 25 C 10.214049 9.657921 7.295280 6.185317 5.980057 26 C 11.294248 10.884061 8.492242 7.339921 7.191231 27 C 12.587407 12.074356 9.688754 8.585264 8.365419 28 C 12.907220 12.178736 9.850788 8.844015 8.517380 29 C 11.982252 11.103914 8.846870 7.919590 7.529626 30 C 10.617992 9.800985 7.521606 6.551885 6.203173 31 C 14.304295 13.514306 11.206613 10.236481 9.873644 32 H 1.080538 3.135850 4.464266 4.895189 5.516700 33 H 3.149724 1.079865 2.881253 4.052967 4.429371 34 H 5.197845 5.478161 4.174150 2.767364 2.220290 35 H 7.509651 6.948069 6.340772 5.367477 3.807618 36 H 5.982675 4.912563 2.752888 2.177940 2.208627 37 H 9.265395 9.315593 7.003099 5.730340 5.880437 38 H 11.218141 11.004186 8.611650 7.405234 7.360586 39 H 13.435031 13.015380 10.612764 9.482979 9.299249 40 H 12.413948 11.378515 9.215772 8.391881 7.930411 41 H 9.946791 8.985448 6.790949 5.916724 5.504295 42 H 4.147586 2.668038 1.085381 2.173690 2.899342 43 H 3.891552 3.182352 1.092924 2.117916 3.552805 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412361 1.448719 0.000000 19 C 2.762849 2.371377 1.345965 0.000000 20 C 2.438100 2.726701 2.349251 1.330643 0.000000 21 C 2.640153 3.737821 4.070469 3.646714 2.647989 22 C 3.122337 4.174008 4.696533 4.618989 3.883263 23 C 4.786227 5.660629 6.400001 6.679886 6.159910 24 C 4.871975 5.629663 6.067531 6.226522 5.782667 25 C 6.121263 6.705929 6.956803 7.135519 6.839562 26 C 7.173912 7.732708 8.093665 8.394708 8.132295 27 C 8.379983 8.837875 9.065744 9.362268 9.189593 28 C 8.676054 9.047860 9.053212 9.244864 9.144835 29 C 7.835567 8.194435 8.058096 8.123345 8.022609 30 C 6.531827 6.990900 6.951325 6.992693 6.791947 31 C 10.036847 10.337482 10.259402 10.453274 10.421507 32 H 5.687561 6.360010 7.060103 6.670635 5.822015 33 H 5.510840 6.108042 5.998488 4.906515 3.911573 34 H 1.081342 2.107539 3.396082 3.843922 3.427143 35 H 3.305245 2.186171 1.088390 2.159198 3.324192 36 H 3.479324 4.391349 4.388030 3.711095 2.720442 37 H 5.619655 6.443311 7.270281 7.651877 7.172021 38 H 7.210845 7.831721 8.375013 8.754521 8.441046 39 H 9.229895 9.681188 9.979932 10.342318 10.178102 40 H 8.337711 8.617822 8.304446 8.276659 8.242225 41 H 5.999939 6.447002 6.264224 6.158286 5.942581 42 H 4.300120 5.231676 5.249878 4.237869 2.939479 43 H 4.683444 5.875083 6.284207 5.526976 4.200821 21 22 23 24 25 21 C 0.000000 22 C 1.477180 0.000000 23 C 3.889854 2.424518 0.000000 24 C 3.615091 2.219683 1.365124 0.000000 25 C 4.863221 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025382 2.507903 1.399226 27 C 7.282121 5.975581 4.407742 3.777152 2.419862 28 C 7.445944 6.306961 5.213023 4.269805 2.795349 29 C 6.475924 5.511397 4.953721 3.761892 2.419785 30 C 5.117586 4.127296 3.772686 2.484008 1.398425 31 C 8.821648 7.723132 6.623450 5.703780 4.229335 32 H 6.339472 7.346270 9.049095 9.481729 10.915903 33 H 5.014365 6.460996 8.788465 8.611998 9.788727 34 H 2.959992 3.087651 4.335763 4.719780 6.058537 35 H 4.902221 5.340570 6.806818 6.389220 7.097636 36 H 1.084787 2.123879 4.473739 3.903870 4.933682 37 H 4.931775 3.482873 1.079503 2.208199 2.944524 38 H 6.307094 4.853332 2.725977 2.737201 2.160121 39 H 8.228262 6.870285 5.066911 4.650971 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402270 41 H 4.453726 3.723105 4.037302 2.672254 2.142748 42 H 2.761026 4.149895 6.478421 6.206917 7.348780 43 H 3.054087 4.067475 6.032204 6.075719 7.344292 26 27 28 29 30 26 C 0.000000 27 C 1.383337 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717408 2.452737 1.433987 2.453197 3.718581 32 H 11.929672 13.252096 13.650153 12.783019 11.407893 33 H 11.075737 12.195941 12.177821 11.026689 9.779157 34 H 6.969145 8.247149 8.713413 8.012135 6.689639 35 H 8.171665 9.030429 8.948927 7.984285 7.003415 36 H 6.264247 7.322203 7.297133 6.197562 4.909162 37 H 2.913292 4.249064 5.290680 5.314701 4.315550 38 H 1.083776 2.128878 3.382305 3.866234 3.396882 39 H 2.144889 1.083758 2.154362 3.401633 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145953 41 H 3.386108 3.865358 3.391147 2.144574 1.082559 42 H 8.628219 9.735042 9.742234 8.635569 7.371057 43 H 8.468419 9.671500 9.894808 8.958922 7.647834 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464778 4.164851 0.000000 34 H 10.104963 5.615455 6.075241 0.000000 35 H 10.069779 8.092395 6.992956 4.187332 0.000000 36 H 8.611033 6.910826 4.891508 3.968936 5.151651 37 H 6.630391 9.733330 9.761094 5.043120 7.621780 38 H 4.579741 11.774677 11.296374 6.846404 8.505948 39 H 2.672693 14.056935 13.177978 9.017522 9.920837 40 H 2.673502 13.263420 11.200760 8.633133 8.174303 41 H 4.595033 10.788734 8.889295 6.303779 6.365155 42 H 11.044036 5.197641 2.576499 4.785615 6.232297 43 H 11.248699 4.795003 3.549552 4.771991 7.304084 36 37 38 39 40 36 H 0.000000 37 H 5.544788 0.000000 38 H 6.628224 2.245091 0.000000 39 H 8.326092 4.696556 2.451926 0.000000 40 H 6.506344 6.336505 4.950085 4.296198 0.000000 41 H 4.089990 4.788008 4.288779 4.949117 2.476870 42 H 2.499602 7.481380 8.878861 10.711921 8.882052 43 H 3.188525 6.905885 8.533034 10.555685 9.373275 41 42 43 41 H 0.000000 42 H 6.532764 0.000000 43 H 6.992878 1.775988 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193381 0.0637132 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024188678 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000221 -0.000166 0.000109 Rot= 1.000000 0.000003 -0.000001 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2230 2145. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2867 1786. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 5 cycles NFock= 5 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 -0.000001171 -0.000000796 -0.000000283 2 9 0.000001146 0.000002215 -0.000000159 3 9 0.000002106 -0.000000142 0.000000120 4 8 0.000000283 0.000000135 -0.000001707 5 1 -0.000000763 0.000000227 0.000000668 6 7 0.000001057 0.000000261 0.000000396 7 7 -0.000000377 -0.000000412 0.000000173 8 7 0.000000540 -0.000000593 0.000000968 9 7 -0.000000336 0.000000128 0.000000130 10 7 -0.000001271 0.000001282 0.000003172 11 6 0.000000227 -0.000000399 0.000000711 12 6 0.000000395 -0.000001084 -0.000000838 13 6 0.000000277 -0.000000563 -0.000000287 14 6 -0.000001425 -0.000001944 0.000000718 15 6 0.000001542 0.000001280 0.000000341 16 6 0.000000070 0.000001263 -0.000000219 17 6 0.000000072 -0.000000216 -0.000000505 18 6 0.000001902 0.000002475 0.000000319 19 6 0.000001731 0.000000965 0.000000169 20 6 -0.000000556 -0.000000788 0.000000816 21 6 0.000000679 0.000000289 -0.000000688 22 6 -0.000000657 -0.000000160 0.000000331 23 6 -0.000001004 0.000000382 -0.000001253 24 6 -0.000000609 0.000000014 0.000000091 25 6 -0.000000470 0.000000037 -0.000000328 26 6 -0.000001033 -0.000000013 -0.000000901 27 6 -0.000001320 0.000000362 0.000000506 28 6 -0.000000554 -0.000000042 0.000000111 29 6 -0.000000057 0.000000198 0.000000463 30 6 -0.000000139 -0.000000656 -0.000000077 31 6 0.000000564 -0.000001991 -0.000003841 32 1 -0.000000114 -0.000000108 0.000000135 33 1 0.000001201 -0.000001021 0.000001130 34 1 -0.000000190 0.000000919 -0.000000405 35 1 0.000001484 0.000001211 0.000000009 36 1 0.000000305 -0.000000710 0.000000710 37 1 -0.000001587 0.000000569 -0.000000648 38 1 -0.000001441 0.000000411 -0.000000583 39 1 -0.000001276 0.000000335 -0.000000641 40 1 0.000000306 -0.000000639 0.000000242 41 1 0.000000261 -0.000000425 0.000000072 42 1 0.000000416 -0.000000983 0.000000605 43 1 -0.000000219 -0.000001273 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003841 RMS 0.000000946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003673 RMS 0.000000344 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= -1.92D-10 DEPred=-1.86D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.99D-04 DXMaxT set to 2.44D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00087 0.00251 0.00312 0.00874 0.01079 Eigenvalues --- 0.01277 0.01454 0.01534 0.01631 0.01804 Eigenvalues --- 0.01874 0.01891 0.01970 0.02085 0.02097 Eigenvalues --- 0.02119 0.02170 0.02176 0.02205 0.02209 Eigenvalues --- 0.02230 0.02236 0.02239 0.02248 0.02376 Eigenvalues --- 0.02440 0.02465 0.02535 0.02558 0.02606 Eigenvalues --- 0.02868 0.03679 0.04561 0.05179 0.05400 Eigenvalues --- 0.05642 0.05792 0.05992 0.06605 0.07335 Eigenvalues --- 0.08383 0.08538 0.09225 0.10223 0.12447 Eigenvalues --- 0.13027 0.15126 0.15838 0.15914 0.15985 Eigenvalues --- 0.15994 0.16000 0.16002 0.16013 0.16175 Eigenvalues --- 0.16599 0.17782 0.18499 0.20458 0.21067 Eigenvalues --- 0.22037 0.22672 0.22785 0.22970 0.23811 Eigenvalues --- 0.23968 0.24135 0.24384 0.24416 0.24999 Eigenvalues --- 0.25157 0.25611 0.25895 0.26333 0.28634 Eigenvalues --- 0.29135 0.30169 0.30815 0.31904 0.32714 Eigenvalues --- 0.33302 0.34020 0.34366 0.34999 0.35097 Eigenvalues --- 0.35261 0.35334 0.35392 0.35422 0.35475 Eigenvalues --- 0.35540 0.35621 0.35776 0.35831 0.35970 Eigenvalues --- 0.36042 0.36742 0.37034 0.40505 0.42215 Eigenvalues --- 0.42770 0.43671 0.44167 0.46026 0.46388 Eigenvalues --- 0.46906 0.47813 0.48359 0.49255 0.49847 Eigenvalues --- 0.51051 0.51296 0.52082 0.52540 0.53583 Eigenvalues --- 0.55712 0.56565 0.57601 0.59360 0.60981 Eigenvalues --- 0.65141 0.67516 1.35065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.51514595D-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: 0.81054 0.18946 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 0.00000 -0.00000 -0.00000 2.60749 R7 2.55747 0.00000 0.00000 -0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74667 -0.00000 -0.00000 -0.00000 -0.00000 2.74667 R13 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-0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO 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=-3.493943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704758 5.287732 7.303574 2 9 0 -1.133230 7.890921 3.766076 3 9 0 3.822581 9.715668 3.919595 4 8 0 3.136773 5.682799 4.877105 5 1 0 3.383859 5.429996 3.961555 6 7 0 5.344252 7.383675 0.976056 7 7 0 4.519341 5.987262 2.532675 8 7 0 5.005892 7.108938 3.116858 9 7 0 2.010123 7.549716 8.469479 10 7 0 -0.422561 9.362506 15.450302 11 6 0 4.742465 6.202940 1.250446 12 6 0 5.487712 7.927075 2.170932 13 6 0 4.928923 7.269570 4.559375 14 6 0 3.522455 6.995637 5.054918 15 6 0 2.376003 8.048008 4.911719 16 6 0 1.037591 7.525803 4.551397 17 6 0 0.081568 8.356561 4.102304 18 6 0 0.274778 9.788453 4.207862 19 6 0 1.550868 10.215980 4.186924 20 6 0 2.585940 9.400613 4.372434 21 6 0 3.025118 7.624247 6.286461 22 6 0 2.275285 6.935018 7.356403 23 6 0 1.066946 5.490213 8.883079 24 6 0 1.322277 6.746513 9.352207 25 6 0 0.939915 7.292742 10.667437 26 6 0 0.257134 6.517394 11.611090 27 6 0 -0.095470 7.044550 12.840480 28 6 0 0.233034 8.368258 13.148880 29 6 0 0.915257 9.152615 12.215218 30 6 0 1.262879 8.615114 10.987778 31 6 0 -0.129831 8.918727 14.422312 32 1 0 4.461245 5.483677 0.494708 33 1 0 5.921474 8.890515 2.393965 34 1 0 0.833435 6.470107 4.665961 35 1 0 -0.580742 10.406695 4.473296 36 1 0 3.628586 8.430214 6.690201 37 1 0 0.550453 4.677681 9.371293 38 1 0 -0.004218 5.489149 11.389783 39 1 0 -0.624207 6.436062 13.564849 40 1 0 1.169612 10.178657 12.454663 41 1 0 1.791153 9.216201 10.258701 42 1 0 5.264830 8.271456 4.807250 43 1 0 5.590740 6.540337 5.033400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229212 0.000000 3 F 5.961805 5.283307 0.000000 4 O 2.845083 4.933874 4.201332 0.000000 5 H 3.742821 5.147665 4.308274 0.981424 0.000000 6 N 7.594496 7.071016 4.051925 4.794176 4.071020 7 N 5.583251 6.090710 4.038569 2.738712 1.908287 8 N 5.634081 6.222684 2.973156 2.936996 2.482609 9 N 2.563036 5.667371 5.355166 4.202365 5.167373 10 N 9.354060 11.797955 12.292402 11.747408 12.725752 11 C 6.834152 6.610708 4.506640 4.000181 3.129435 12 C 6.900789 6.810482 3.004921 4.229310 3.723967 13 C 4.674778 6.145331 2.759838 2.414663 2.475610 14 C 3.358187 4.913048 2.962702 1.379823 1.914649 15 C 3.713579 3.694847 2.420328 2.484791 2.961853 16 C 3.609509 2.337200 3.598729 2.812350 3.200827 17 C 4.722349 1.343728 3.984436 4.133230 4.414716 18 C 5.646660 2.403807 3.560239 5.049287 5.359403 19 C 5.833080 3.575946 2.341465 4.851925 5.129940 20 C 5.126778 4.059441 1.354106 3.792130 4.070785 21 C 2.870048 4.869837 3.257613 2.401659 3.216926 22 C 1.744089 5.042041 4.683779 2.908115 3.875438 23 C 1.715412 6.065303 7.077017 4.513214 5.439955 24 C 2.543861 6.208385 6.676876 4.944737 5.919668 25 C 3.990066 7.230804 7.727464 6.398910 7.376418 26 C 4.707693 8.084796 9.060930 7.371256 8.335120 27 C 6.081493 9.172682 10.102879 8.701557 9.672012 28 C 6.769285 9.493763 9.994001 9.168732 10.147316 29 C 6.299594 8.784997 8.808344 8.415620 9.384820 30 C 4.983984 7.643218 7.597533 7.032089 8.000709 31 C 8.199163 10.752607 11.250055 10.594947 11.573448 32 H 7.348283 6.913379 5.481559 4.582496 3.630794 33 H 7.407091 7.256081 2.722825 4.920364 4.568590 34 H 3.018976 2.587716 4.475011 2.443318 2.843006 35 H 6.279949 2.671052 4.491476 6.024796 6.383375 36 H 3.735309 5.613932 3.060438 3.328285 4.062844 37 H 2.445413 6.676688 8.112284 5.281765 6.153002 38 H 4.433765 8.072428 9.397423 7.233139 8.164627 39 H 6.778370 9.919258 11.115784 9.496803 10.454665 40 H 7.123290 9.275148 8.949860 9.027838 9.979256 41 H 4.916616 7.243104 6.675360 6.577020 7.518384 42 H 5.273364 6.493383 2.225705 3.351813 3.511004 43 H 4.671571 6.974379 3.801273 2.604180 2.692960 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203376 6.631974 6.149754 0.000000 10 N 15.705912 14.236563 13.662376 7.611573 0.000000 11 C 1.353356 1.319248 2.091345 7.835429 15.436848 12 C 1.320452 2.198062 1.340252 7.204701 14.605939 13 C 3.609113 2.433020 1.453473 4.887411 12.313855 14 C 4.484042 2.893494 2.443256 3.775365 11.367903 15 C 4.974061 3.807942 3.319593 3.611069 10.982786 16 C 5.599159 4.308703 4.240176 4.037049 11.148617 17 C 6.198046 5.269833 5.174614 4.841750 11.403645 18 C 6.475113 5.938991 5.545587 5.117104 11.272097 19 C 5.720261 5.424982 4.768223 5.065586 11.466757 20 C 4.817853 4.332865 3.561519 4.532457 11.479185 21 C 5.799711 4.359280 3.772981 2.408597 9.944045 22 C 7.094270 5.403922 5.045810 1.298885 8.870303 23 C 9.187032 7.245254 7.168324 2.302650 7.767992 24 C 9.313547 7.569920 7.251203 1.377489 6.861096 25 C 10.645624 8.982812 8.577715 2.458129 5.386656 26 C 11.820877 10.043159 9.749492 3.742776 4.826613 27 C 13.056421 11.343067 10.980749 4.877946 3.505864 28 C 13.239017 11.693817 11.180676 5.071967 2.591308 29 C 12.209173 10.805578 10.182832 4.218837 3.507075 30 C 10.881573 9.433924 8.844778 2.834657 4.828397 31 C 14.598759 13.098540 12.548477 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594968 16.203908 33 H 2.148073 3.227088 2.129525 7.349032 14.523687 34 H 5.898938 4.286018 4.496357 4.125155 11.235903 35 H 7.514978 7.021983 6.627640 5.553773 11.027692 36 H 6.057244 4.903721 4.051113 2.561353 9.696408 37 H 10.039069 8.014597 8.054806 3.345517 7.736193 38 H 11.859218 9.957864 9.806437 4.102643 5.627230 39 H 13.964174 12.180573 11.887442 5.843176 3.487072 40 H 12.529883 11.279819 10.551532 4.847627 3.489265 41 H 10.106936 8.806845 8.110550 2.454880 5.645765 42 H 3.933511 3.308623 2.067830 4.952369 12.116574 43 H 4.151387 2.776223 2.082903 5.064218 12.354605 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073181 3.612089 1.516165 0.000000 15 C 4.733851 4.148406 2.692120 1.562800 0.000000 16 C 5.135400 5.062727 3.899767 2.590204 1.481174 17 C 5.873256 5.756826 4.988718 3.820901 2.452507 18 C 6.446894 5.898177 5.303715 4.366317 2.817749 19 C 5.908781 4.980166 4.497922 3.874426 2.430283 20 C 4.962109 3.929148 3.172674 2.669598 1.471204 21 C 5.507344 4.805585 2.594820 1.469419 1.578239 22 C 6.626132 6.180046 3.870023 2.618385 2.688005 23 C 8.501442 8.398475 6.064272 4.790683 4.901800 24 C 8.810885 8.385421 6.021023 4.834205 4.745752 25 C 10.214048 9.657921 7.295282 6.185318 5.980055 26 C 11.294247 10.884058 8.492235 7.339920 7.191241 27 C 12.587407 12.074353 9.688748 8.585263 8.365426 28 C 12.907219 12.178736 9.850790 8.844015 8.517376 29 C 11.982251 11.103917 8.846881 7.919592 7.529611 30 C 10.617992 9.800989 7.521618 6.551887 6.203156 31 C 14.304294 13.514306 11.206615 10.236481 9.873638 32 H 1.080538 3.135850 4.464264 4.895187 5.516703 33 H 3.149723 1.079865 2.881253 4.052965 4.429364 34 H 5.197849 5.478159 4.174150 2.767363 2.220290 35 H 7.509651 6.948059 6.340770 5.367478 3.807618 36 H 5.982676 4.912564 2.752887 2.177940 2.208629 37 H 9.265395 9.315594 7.003102 5.730341 5.880437 38 H 11.218139 11.004180 8.611634 7.405231 7.360606 39 H 13.435030 13.015376 10.612754 9.482977 9.299262 40 H 12.413948 11.378521 9.215789 8.391884 7.930388 41 H 9.946791 8.985454 6.790970 5.916728 5.504265 42 H 4.147587 2.668041 1.085381 2.173690 2.899339 43 H 3.891549 3.182354 1.092924 2.117916 3.552804 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412361 1.448719 0.000000 19 C 2.762851 2.371379 1.345965 0.000000 20 C 2.438098 2.726700 2.349249 1.330643 0.000000 21 C 2.640152 3.737822 4.070471 3.646718 2.647990 22 C 3.122335 4.174007 4.696534 4.618992 3.883263 23 C 4.786226 5.660629 6.400004 6.679889 6.159910 24 C 4.871973 5.629662 6.067532 6.226524 5.782666 25 C 6.121259 6.705925 6.956802 7.135519 6.839560 26 C 7.173930 7.732737 8.093696 8.394732 8.132307 27 C 8.379996 8.837897 9.065770 9.362287 9.189602 28 C 8.676045 9.047851 9.053204 9.244859 9.144830 29 C 7.835537 8.194395 8.058056 8.123316 8.022590 30 C 6.531796 6.990858 6.951283 6.992662 6.791928 31 C 10.036836 10.337470 10.259392 10.453266 10.421500 32 H 5.687566 6.360014 7.060107 6.670640 5.822019 33 H 5.510831 6.108030 5.998473 4.906502 3.911563 34 H 1.081342 2.107539 3.396082 3.843924 3.427141 35 H 3.305244 2.186170 1.088390 2.159199 3.324191 36 H 3.479324 4.391351 4.388034 3.711101 2.720446 37 H 5.619653 6.443310 7.270282 7.651880 7.172021 38 H 7.210884 7.831779 8.375073 8.754565 8.441070 39 H 9.229920 9.681228 9.979975 10.342350 10.178118 40 H 8.337667 8.617759 8.304380 8.276609 8.242194 41 H 5.999885 6.446928 6.264145 6.158228 5.942544 42 H 4.300117 5.231672 5.249873 4.237864 2.939475 43 H 4.683443 5.875082 6.284204 5.526974 4.200819 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615091 2.219683 1.365124 0.000000 25 C 4.863221 3.588053 2.539524 1.474584 0.000000 26 C 6.102338 4.727547 3.025382 2.507903 1.399226 27 C 7.282121 5.975581 4.407743 3.777152 2.419863 28 C 7.445944 6.306961 5.213023 4.269805 2.795348 29 C 6.475924 5.511397 4.953721 3.761892 2.419786 30 C 5.117587 4.127297 3.772686 2.484008 1.398425 31 C 8.821647 7.723131 6.623450 5.703779 4.229334 32 H 6.339471 7.346269 9.049092 9.481727 10.915901 33 H 5.014362 6.460994 8.788463 8.611996 9.788725 34 H 2.959989 3.087645 4.335759 4.719774 6.058530 35 H 4.902225 5.340574 6.806824 6.389224 7.097639 36 H 1.084787 2.123878 4.473736 3.903868 4.933680 37 H 4.931775 3.482872 1.079503 2.208198 2.944522 38 H 6.307093 4.853331 2.725978 2.737201 2.160120 39 H 8.228262 6.870285 5.066912 4.650971 3.402260 40 H 6.929260 6.142961 5.894766 4.629056 3.402270 41 H 4.453727 3.723105 4.037301 2.672253 2.142747 42 H 2.761024 4.149895 6.478420 6.206917 7.348780 43 H 3.054085 4.067476 6.032206 6.075720 7.344295 26 27 28 29 30 26 C 0.000000 27 C 1.383337 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929671 13.252096 13.650151 12.783016 11.407890 33 H 11.075732 12.195936 12.177819 11.026691 9.779160 34 H 6.969159 8.247158 8.713402 8.012106 6.689608 35 H 8.171707 9.030463 8.948922 7.984240 7.003369 36 H 6.264241 7.322198 7.297133 6.197567 4.909168 37 H 2.913292 4.249063 5.290678 5.314699 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396882 39 H 2.144890 1.083758 2.154362 3.401634 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145953 41 H 3.386108 3.865359 3.391147 2.144574 1.082559 42 H 8.628209 9.735035 9.742235 8.635580 7.371068 43 H 8.468405 9.671490 9.894813 8.958943 7.647856 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464777 4.164851 0.000000 34 H 10.104950 5.615460 6.075235 0.000000 35 H 10.069770 8.092397 6.992941 4.187331 0.000000 36 H 8.611033 6.910826 4.891508 3.968934 5.151658 37 H 6.630388 9.733328 9.761093 5.043116 7.621782 38 H 4.579740 11.774678 11.296364 6.846439 8.506023 39 H 2.672691 14.056935 13.177971 9.017543 9.920894 40 H 2.673502 13.263416 11.200766 8.633090 8.174225 41 H 4.595033 10.788729 8.889302 6.303729 6.365066 42 H 11.044037 5.197641 2.576501 4.785613 6.232294 43 H 11.248704 4.794998 3.549554 4.771991 7.304083 36 37 38 39 40 36 H 0.000000 37 H 5.544787 0.000000 38 H 6.628212 2.245092 0.000000 39 H 8.326084 4.696556 2.451926 0.000000 40 H 6.506353 6.336502 4.950085 4.296198 0.000000 41 H 4.090003 4.788005 4.288779 4.949117 2.476870 42 H 2.499601 7.481381 8.878843 10.711908 8.882070 43 H 3.188522 6.905889 8.533004 10.555665 9.373308 41 42 43 41 H 0.000000 42 H 6.532786 0.000000 43 H 6.992916 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193383 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8025937659 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2108 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3279 2680. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 4 cycles NFock= 4 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 -0.000001141 -0.000000315 -0.000000380 2 9 0.000000691 0.000001977 -0.000000330 3 9 0.000001573 -0.000000153 0.000000382 4 8 -0.000000147 0.000000127 -0.000000819 5 1 -0.000000630 -0.000000061 0.000000228 6 7 0.000000908 -0.000000179 0.000000272 7 7 -0.000000139 -0.000000336 -0.000000025 8 7 0.000000489 -0.000000506 0.000000570 9 7 -0.000000332 -0.000000117 0.000000014 10 7 -0.000000403 -0.000000199 -0.000000007 11 6 0.000000052 -0.000000434 0.000000436 12 6 0.000000588 -0.000000967 0.000000179 13 6 0.000000035 -0.000000672 0.000000153 14 6 -0.000000747 -0.000001313 0.000000128 15 6 0.000001169 0.000000762 0.000000522 16 6 -0.000000123 0.000001165 -0.000000237 17 6 0.000000731 0.000000544 -0.000000205 18 6 0.000001666 0.000001982 0.000000129 19 6 0.000001496 0.000000532 0.000000302 20 6 0.000000465 0.000000042 0.000000352 21 6 0.000000323 -0.000000001 -0.000000409 22 6 -0.000000511 -0.000000195 0.000000240 23 6 -0.000000907 0.000000377 -0.000000875 24 6 -0.000000760 0.000000081 -0.000000026 25 6 -0.000000532 0.000000125 -0.000000287 26 6 -0.000000926 0.000000125 -0.000000803 27 6 -0.000001150 0.000000372 0.000000110 28 6 -0.000000608 -0.000000246 0.000000038 29 6 -0.000000061 -0.000000008 0.000000358 30 6 -0.000000186 -0.000000774 -0.000000183 31 6 -0.000000340 -0.000000189 -0.000000321 32 1 -0.000000076 -0.000000042 0.000000001 33 1 0.000001179 -0.000000956 0.000000898 34 1 -0.000000190 0.000000863 -0.000000405 35 1 0.000001547 0.000001443 0.000000083 36 1 0.000000423 -0.000000579 0.000000564 37 1 -0.000001614 0.000000375 -0.000000661 38 1 -0.000001537 0.000000269 -0.000000623 39 1 -0.000001377 0.000000268 -0.000000581 40 1 0.000000371 -0.000000522 0.000000286 41 1 0.000000319 -0.000000363 0.000000108 42 1 0.000000489 -0.000000991 0.000000550 43 1 -0.000000076 -0.000001310 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001982 RMS 0.000000684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000501 RMS 0.000000123 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 26 DE= -2.64D-11 DEPred=-3.49D-11 R= 7.55D-01 Trust test= 7.55D-01 RLast= 1.19D-04 DXMaxT set to 2.44D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00070 0.00247 0.00332 0.00853 0.01084 Eigenvalues --- 0.01277 0.01455 0.01534 0.01654 0.01804 Eigenvalues --- 0.01874 0.01892 0.01967 0.02087 0.02098 Eigenvalues --- 0.02119 0.02170 0.02176 0.02205 0.02209 Eigenvalues --- 0.02232 0.02237 0.02239 0.02255 0.02390 Eigenvalues --- 0.02438 0.02462 0.02535 0.02559 0.02607 Eigenvalues --- 0.02872 0.03694 0.04371 0.05210 0.05439 Eigenvalues --- 0.05674 0.05774 0.06027 0.06584 0.07364 Eigenvalues --- 0.08452 0.08565 0.09205 0.10244 0.12505 Eigenvalues --- 0.13069 0.14820 0.15836 0.15944 0.15978 Eigenvalues --- 0.15992 0.16000 0.16002 0.16012 0.16163 Eigenvalues --- 0.16670 0.17782 0.18656 0.20281 0.21103 Eigenvalues --- 0.22049 0.22643 0.22789 0.22940 0.23839 Eigenvalues --- 0.23987 0.24166 0.24410 0.24487 0.24999 Eigenvalues --- 0.25176 0.25611 0.25904 0.26418 0.28428 Eigenvalues --- 0.29570 0.30077 0.31125 0.32029 0.32722 Eigenvalues --- 0.33298 0.34132 0.34419 0.34999 0.35102 Eigenvalues --- 0.35257 0.35329 0.35391 0.35419 0.35475 Eigenvalues --- 0.35535 0.35626 0.35784 0.35832 0.35967 Eigenvalues --- 0.36067 0.36596 0.36894 0.40368 0.42231 Eigenvalues --- 0.42768 0.43858 0.44413 0.46037 0.46511 Eigenvalues --- 0.46904 0.47874 0.48367 0.49307 0.49844 Eigenvalues --- 0.51068 0.51407 0.52189 0.52943 0.53467 Eigenvalues --- 0.56171 0.56642 0.57917 0.59738 0.61424 Eigenvalues --- 0.65236 0.67182 1.33307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-9.54835621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42430 0.57570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 0.00000 -0.00000 -0.00000 2.60749 R7 2.55747 0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74667 -0.00000 0.00000 -0.00000 -0.00000 2.74667 R13 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0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.431375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704767 5.287729 7.303577 2 9 0 -1.133234 7.890905 3.766081 3 9 0 3.822569 9.715669 3.919584 4 8 0 3.136780 5.682800 4.877104 5 1 0 3.383867 5.429999 3.961554 6 7 0 5.344255 7.383677 0.976055 7 7 0 4.519346 5.987265 2.532677 8 7 0 5.005893 7.108944 3.116858 9 7 0 2.010122 7.549717 8.469478 10 7 0 -0.422557 9.362508 15.450302 11 6 0 4.742471 6.202941 1.250447 12 6 0 5.487712 7.927081 2.170930 13 6 0 4.928922 7.269579 4.559374 14 6 0 3.522455 6.995639 5.054917 15 6 0 2.376000 8.048007 4.911719 16 6 0 1.037589 7.525796 4.551399 17 6 0 0.081562 8.356549 4.102307 18 6 0 0.274767 9.788443 4.207863 19 6 0 1.550855 10.215973 4.186922 20 6 0 2.585931 9.400611 4.372430 21 6 0 3.025118 7.624248 6.286460 22 6 0 2.275287 6.935018 7.356403 23 6 0 1.066954 5.490211 8.883082 24 6 0 1.322279 6.746513 9.352207 25 6 0 0.939915 7.292743 10.667436 26 6 0 0.257104 6.517406 11.611076 27 6 0 -0.095499 7.044562 12.840466 28 6 0 0.233036 8.368260 13.148880 29 6 0 0.915288 9.152606 12.215231 30 6 0 1.262909 8.615105 10.987791 31 6 0 -0.129828 8.918729 14.422312 32 1 0 4.461254 5.483676 0.494711 33 1 0 5.921471 8.890521 2.393962 34 1 0 0.833437 6.470099 4.665964 35 1 0 -0.580755 10.406681 4.473301 36 1 0 3.628583 8.430217 6.690200 37 1 0 0.550467 4.677678 9.371298 38 1 0 -0.004275 5.489170 11.389758 39 1 0 -0.624261 6.436083 13.564825 40 1 0 1.169668 10.178639 12.454686 41 1 0 1.791206 9.216183 10.258722 42 1 0 5.264824 8.271468 4.807246 43 1 0 5.590744 6.540351 5.033401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229212 0.000000 3 F 5.961807 5.283305 0.000000 4 O 2.845086 4.933875 4.201331 0.000000 5 H 3.742824 5.147667 4.308270 0.981424 0.000000 6 N 7.594498 7.071025 4.051923 4.794175 4.071018 7 N 5.583251 6.090714 4.038565 2.738709 1.908285 8 N 5.634082 6.222688 2.973153 2.936995 2.482608 9 N 2.563037 5.667366 5.355170 4.202367 5.167374 10 N 9.354061 11.797953 12.292407 11.747410 12.725754 11 C 6.834153 6.610715 4.506637 4.000179 3.129433 12 C 6.900791 6.810488 3.004920 4.229309 3.723965 13 C 4.674779 6.145332 2.759838 2.414663 2.475609 14 C 3.358187 4.913048 2.962703 1.379822 1.914649 15 C 3.713580 3.694847 2.420329 2.484791 2.961853 16 C 3.609509 2.337200 3.598728 2.812351 3.200828 17 C 4.722349 1.343727 3.984435 4.133231 4.414717 18 C 5.646660 2.403807 3.560238 5.049287 5.359404 19 C 5.833080 3.575945 2.341465 4.851924 5.129939 20 C 5.126780 4.059441 1.354107 3.792130 4.070784 21 C 2.870048 4.869836 3.257617 2.401660 3.216927 22 C 1.744089 5.042038 4.683783 2.908117 3.875440 23 C 1.715412 6.065299 7.077020 4.513216 5.439958 24 C 2.543862 6.208380 6.676880 4.944739 5.919670 25 C 3.990066 7.230799 7.727469 6.398912 7.376420 26 C 4.707694 8.084769 9.060931 7.371260 8.335124 27 C 6.081494 9.172658 10.102881 8.701561 9.672016 28 C 6.769285 9.493759 9.994006 9.168734 10.147318 29 C 6.299595 8.785013 8.808353 8.415621 9.384821 30 C 4.983984 7.643236 7.597542 7.032090 8.000710 31 C 8.199164 10.752604 11.250060 10.594949 11.573450 32 H 7.348284 6.913387 5.481555 4.582494 3.630791 33 H 7.407093 7.256088 2.722826 4.920363 4.568588 34 H 3.018976 2.587716 4.475010 2.443319 2.843008 35 H 6.279948 2.671053 4.491476 6.024797 6.383375 36 H 3.735309 5.613932 3.060446 3.328286 4.062844 37 H 2.445413 6.676686 8.112287 5.281767 6.153005 38 H 4.433766 8.072381 9.397421 7.233144 8.164632 39 H 6.778371 9.919221 11.115784 9.496808 10.454669 40 H 7.123290 9.275178 8.949871 9.027837 9.979256 41 H 4.916616 7.243142 6.675372 6.577019 7.518383 42 H 5.273364 6.493381 2.225705 3.351813 3.511003 43 H 4.671571 6.974380 3.801273 2.604181 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203377 6.631973 6.149754 0.000000 10 N 15.705913 14.236563 13.662375 7.611573 0.000000 11 C 1.353356 1.319248 2.091345 7.835429 15.436848 12 C 1.320452 2.198062 1.340252 7.204703 14.605939 13 C 3.609113 2.433020 1.453473 4.887411 12.313854 14 C 4.484043 2.893494 2.443256 3.775365 11.367903 15 C 4.974065 3.807943 3.319594 3.611067 10.982785 16 C 5.599165 4.308706 4.240178 4.037046 11.148616 17 C 6.198053 5.269836 5.174617 4.841746 11.403643 18 C 6.475121 5.938994 5.545590 5.117100 11.272094 19 C 5.720267 5.424983 4.768224 5.065583 11.466756 20 C 4.817856 4.332864 3.561519 4.532457 11.479186 21 C 5.799713 4.359279 3.772981 2.408597 9.944044 22 C 7.094272 5.403922 5.045811 1.298885 8.870303 23 C 9.187033 7.245255 7.168325 2.302650 7.767993 24 C 9.313549 7.569920 7.251204 1.377489 6.861097 25 C 10.645626 8.982812 8.577715 2.458129 5.386656 26 C 11.820880 10.043162 9.749496 3.742777 4.826613 27 C 13.056423 11.343068 10.980752 4.877946 3.505864 28 C 13.239019 11.693817 11.180676 5.071967 2.591308 29 C 12.209174 10.805576 10.182829 4.218836 3.507075 30 C 10.881573 9.433921 8.844774 2.834656 4.828397 31 C 14.598760 13.098539 12.548476 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594969 16.203909 33 H 2.148073 3.227087 2.129525 7.349034 14.523687 34 H 5.898943 4.286020 4.496359 4.125152 11.235902 35 H 7.514986 7.021986 6.627643 5.553767 11.027687 36 H 6.057245 4.903720 4.051113 2.561353 9.696407 37 H 10.039071 8.014597 8.054807 3.345517 7.736194 38 H 11.859222 9.957868 9.806444 4.102644 5.627231 39 H 13.964177 12.180576 11.887447 5.843177 3.487072 40 H 12.529882 11.279815 10.551526 4.847626 3.489265 41 H 10.106935 8.806840 8.110543 2.454879 5.645765 42 H 3.933511 3.308623 2.067830 4.952368 12.116571 43 H 4.151386 2.776224 2.082903 5.064217 12.354602 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073181 3.612090 1.516165 0.000000 15 C 4.733854 4.148409 2.692119 1.562799 0.000000 16 C 5.135405 5.062732 3.899767 2.590204 1.481175 17 C 5.873262 5.756832 4.988718 3.820901 2.452507 18 C 6.446900 5.898183 5.303715 4.366318 2.817749 19 C 5.908784 4.980171 4.497921 3.874426 2.430283 20 C 4.962110 3.929151 3.172673 2.669598 1.471204 21 C 5.507344 4.805586 2.594819 1.469419 1.578238 22 C 6.626133 6.180048 3.870023 2.618385 2.688004 23 C 8.501442 8.398477 6.064272 4.790683 4.901799 24 C 8.810886 8.385422 6.021023 4.834205 4.745750 25 C 10.214049 9.657922 7.295282 6.185318 5.980054 26 C 11.294249 10.884062 8.492241 7.339922 7.191234 27 C 12.587408 12.074357 9.688753 8.585265 8.365419 28 C 12.907219 12.178737 9.850789 8.844015 8.517374 29 C 11.982251 11.103916 8.846875 7.919591 7.529615 30 C 10.617992 9.800988 7.521611 6.551886 6.203162 31 C 14.304294 13.514306 11.206613 10.236480 9.873637 32 H 1.080538 3.135850 4.464264 4.895187 5.516705 33 H 3.149723 1.079865 2.881252 4.052966 4.429367 34 H 5.197853 5.478162 4.174150 2.767362 2.220290 35 H 7.509657 6.948066 6.340770 5.367478 3.807618 36 H 5.982676 4.912566 2.752886 2.177941 2.208629 37 H 9.265396 9.315595 7.003102 5.730341 5.880437 38 H 11.218142 11.004186 8.611645 7.405234 7.360594 39 H 13.435032 13.015380 10.612761 9.482979 9.299253 40 H 12.413947 11.378517 9.215778 8.391882 7.930396 41 H 9.946790 8.985451 6.790957 5.916725 5.504277 42 H 4.147587 2.668041 1.085381 2.173690 2.899336 43 H 3.891549 3.182353 1.092924 2.117916 3.552803 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412361 1.448720 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640151 3.737821 4.070470 3.646717 2.647991 22 C 3.122333 4.174005 4.696532 4.618991 3.883264 23 C 4.786224 5.660626 6.400002 6.679888 6.159910 24 C 4.871970 5.629657 6.067528 6.226521 5.782666 25 C 6.121255 6.705921 6.956797 7.135516 6.839560 26 C 7.173915 7.732714 8.093674 8.394716 8.132300 27 C 8.379983 8.837878 9.065749 9.362273 9.189596 28 C 8.676043 9.047848 9.053200 9.244856 9.144831 29 C 7.835546 8.194409 8.058070 8.123327 8.022598 30 C 6.531807 6.990873 6.951299 6.992675 6.791936 31 C 10.036834 10.337467 10.259389 10.453265 10.421501 32 H 5.687570 6.360020 7.060113 6.670643 5.822021 33 H 5.510836 6.108036 5.998481 4.906507 3.911567 34 H 1.081342 2.107539 3.396082 3.843923 3.427141 35 H 3.305244 2.186170 1.088390 2.159199 3.324192 36 H 3.479324 4.391352 4.388035 3.711102 2.720449 37 H 5.619653 6.443309 7.270281 7.651879 7.172022 38 H 7.210859 7.831741 8.375036 8.754538 8.441056 39 H 9.229901 9.681199 9.979945 10.342329 10.178108 40 H 8.337684 8.617785 8.304407 8.276631 8.242208 41 H 5.999907 6.446961 6.264181 6.158255 5.942561 42 H 4.300116 5.231670 5.249870 4.237861 2.939472 43 H 4.683443 5.875082 6.284204 5.526973 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615091 2.219683 1.365124 0.000000 25 C 4.863221 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727548 3.025383 2.507903 1.399226 27 C 7.282121 5.975582 4.407743 3.777153 2.419863 28 C 7.445944 6.306961 5.213024 4.269805 2.795349 29 C 6.475924 5.511397 4.953721 3.761892 2.419786 30 C 5.117586 4.127296 3.772686 2.484008 1.398425 31 C 8.821647 7.723131 6.623450 5.703779 4.229334 32 H 6.339471 7.346269 9.049092 9.481728 10.915901 33 H 5.014364 6.460996 8.788465 8.611998 9.788727 34 H 2.959988 3.087644 4.335757 4.719772 6.058527 35 H 4.902223 5.340571 6.806819 6.389217 7.097631 36 H 1.084787 2.123878 4.473736 3.903868 4.933680 37 H 4.931775 3.482872 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725979 2.737201 2.160120 39 H 8.228263 6.870285 5.066913 4.650971 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402270 41 H 4.453725 3.723104 4.037301 2.672253 2.142747 42 H 2.761023 4.149895 6.478420 6.206916 7.348780 43 H 3.054084 4.067475 6.032206 6.075721 7.344294 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929671 13.252096 13.650151 12.783016 11.407891 33 H 11.075736 12.195940 12.177820 11.026689 9.779158 34 H 6.969145 8.247146 8.713401 8.012114 6.689618 35 H 8.171677 9.030436 8.948915 7.984256 7.003387 36 H 6.264243 7.322200 7.297131 6.197563 4.909163 37 H 2.913292 4.249064 5.290678 5.314699 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145953 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628215 9.735039 9.742233 8.635572 7.371060 43 H 8.468415 9.671497 9.894811 8.958931 7.647844 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464777 4.164851 0.000000 34 H 10.104949 5.615464 6.075239 0.000000 35 H 10.069765 8.092405 6.992949 4.187331 0.000000 36 H 8.611031 6.910827 4.891510 3.968934 5.151658 37 H 6.630389 9.733329 9.761094 5.043116 7.621780 38 H 4.579740 11.774678 11.296371 6.846414 8.505976 39 H 2.672691 14.056935 13.177976 9.017526 9.920855 40 H 2.673502 13.263417 11.200761 8.633106 8.174258 41 H 4.595033 10.788730 8.889297 6.303749 6.365107 42 H 11.044034 5.197641 2.576500 4.785611 6.232291 43 H 11.248701 4.794999 3.549552 4.771992 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544785 0.000000 38 H 6.628217 2.245092 0.000000 39 H 8.326087 4.696556 2.451926 0.000000 40 H 6.506347 6.336503 4.950084 4.296198 0.000000 41 H 4.089994 4.788005 4.288779 4.949116 2.476871 42 H 2.499599 7.481381 8.878854 10.711916 8.882057 43 H 3.188519 6.905889 8.533024 10.555679 9.373288 41 42 43 41 H 0.000000 42 H 6.532771 0.000000 43 H 6.992893 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193382 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024977733 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000024 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 3332 3225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3048 2904. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001160 -0.000000129 -0.000000380 2 9 0.000000543 0.000001920 -0.000000393 3 9 0.000001300 -0.000000181 0.000000521 4 8 -0.000000322 0.000000086 -0.000000532 5 1 -0.000000576 -0.000000148 0.000000079 6 7 0.000000876 -0.000000266 0.000000133 7 7 0.000000014 -0.000000172 -0.000000075 8 7 0.000000382 -0.000000648 0.000000415 9 7 -0.000000273 -0.000000211 0.000000014 10 7 -0.000000260 -0.000000452 -0.000000557 11 6 -0.000000058 -0.000000519 0.000000496 12 6 0.000000654 -0.000000906 0.000000548 13 6 0.000000067 -0.000000692 0.000000202 14 6 -0.000000591 -0.000001020 0.000000091 15 6 0.000000980 0.000000828 0.000000234 16 6 0.000000126 0.000001042 -0.000000117 17 6 0.000000686 0.000000764 -0.000000131 18 6 0.000001523 0.000001665 0.000000069 19 6 0.000001807 0.000000675 0.000000318 20 6 0.000000671 -0.000000004 0.000000297 21 6 0.000000296 -0.000000134 -0.000000174 22 6 -0.000000405 -0.000000118 0.000000082 23 6 -0.000000959 0.000000362 -0.000000713 24 6 -0.000000792 0.000000036 -0.000000090 25 6 -0.000000593 0.000000085 -0.000000192 26 6 -0.000000877 0.000000162 -0.000000756 27 6 -0.000001086 0.000000071 -0.000000149 28 6 -0.000000563 -0.000000326 -0.000000150 29 6 0.000000020 0.000000044 0.000000082 30 6 -0.000000223 -0.000000720 -0.000000181 31 6 -0.000000580 0.000000272 0.000000623 32 1 -0.000000070 -0.000000032 -0.000000078 33 1 0.000001188 -0.000000897 0.000000817 34 1 -0.000000202 0.000000875 -0.000000404 35 1 0.000001491 0.000001556 0.000000088 36 1 0.000000408 -0.000000596 0.000000472 37 1 -0.000001620 0.000000342 -0.000000671 38 1 -0.000001475 0.000000254 -0.000000580 39 1 -0.000001350 0.000000221 -0.000000494 40 1 0.000000314 -0.000000444 0.000000291 41 1 0.000000246 -0.000000327 0.000000123 42 1 0.000000523 -0.000001022 0.000000540 43 1 -0.000000081 -0.000001295 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000114 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 27 DE= -1.18D-11 DEPred=-1.43D-11 R= 8.26D-01 Trust test= 8.26D-01 RLast= 6.95D-05 DXMaxT set to 2.44D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00051 0.00220 0.00247 0.00722 0.01061 Eigenvalues --- 0.01257 0.01434 0.01562 0.01610 0.01805 Eigenvalues --- 0.01881 0.01898 0.01974 0.02072 0.02096 Eigenvalues --- 0.02119 0.02170 0.02171 0.02200 0.02206 Eigenvalues --- 0.02224 0.02231 0.02239 0.02251 0.02379 Eigenvalues --- 0.02421 0.02470 0.02534 0.02560 0.02611 Eigenvalues --- 0.02797 0.03701 0.04988 0.05418 0.05506 Eigenvalues --- 0.05681 0.05897 0.06054 0.06589 0.07409 Eigenvalues --- 0.08330 0.08722 0.09318 0.10138 0.12470 Eigenvalues --- 0.13038 0.15005 0.15780 0.15875 0.15988 Eigenvalues --- 0.15995 0.16001 0.16010 0.16105 0.16126 Eigenvalues --- 0.16518 0.17804 0.19054 0.19756 0.21194 Eigenvalues --- 0.22027 0.22547 0.22780 0.22927 0.23855 Eigenvalues --- 0.23971 0.24165 0.24395 0.24429 0.25003 Eigenvalues --- 0.25151 0.25872 0.25932 0.26516 0.28675 Eigenvalues --- 0.29465 0.30030 0.30754 0.31847 0.32644 Eigenvalues --- 0.33246 0.33890 0.34420 0.35024 0.35103 Eigenvalues --- 0.35176 0.35316 0.35361 0.35415 0.35474 Eigenvalues --- 0.35510 0.35628 0.35807 0.35820 0.35850 Eigenvalues --- 0.35986 0.36364 0.36910 0.41307 0.42479 Eigenvalues --- 0.42790 0.43483 0.45560 0.46021 0.46444 Eigenvalues --- 0.46885 0.47808 0.48283 0.49175 0.49843 Eigenvalues --- 0.51196 0.51318 0.52223 0.52349 0.53846 Eigenvalues --- 0.55981 0.56718 0.56821 0.58872 0.61034 Eigenvalues --- 0.65081 0.68609 1.71374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.91767207D-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: -0.17674 1.17674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 0.00000 1.85462 R6 2.60749 -0.00000 0.00000 -0.00000 -0.00000 2.60749 R7 2.55747 0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74667 -0.00000 0.00000 -0.00000 0.00000 2.74667 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 -0.00000 0.00000 2.04192 R17 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 -0.00000 0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 -0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 -0.00000 0.00000 0.00000 2.77680 R23 2.79901 0.00000 -0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 -0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73768 0.00000 -0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 -0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 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0.00000 0.00068 D92 -3.13983 0.00000 0.00000 -0.00000 0.00000 -3.13983 D93 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D94 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D96 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 -0.00000 0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13994 -0.00000 -0.00000 0.00000 -0.00000 3.13994 D100 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.519171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704776 5.287722 7.303580 2 9 0 -1.133234 7.890931 3.766099 3 9 0 3.822580 9.715664 3.919584 4 8 0 3.136771 5.682797 4.877098 5 1 0 3.383854 5.429997 3.961547 6 7 0 5.344256 7.383674 0.976052 7 7 0 4.519333 5.987265 2.532668 8 7 0 5.005891 7.108937 3.116853 9 7 0 2.010125 7.549713 8.469478 10 7 0 -0.422580 9.362514 15.450291 11 6 0 4.742460 6.202942 1.250439 12 6 0 5.487718 7.927072 2.170929 13 6 0 4.928922 7.269568 4.559370 14 6 0 3.522454 6.995634 5.054914 15 6 0 2.376006 8.048009 4.911725 16 6 0 1.037590 7.525808 4.551408 17 6 0 0.081566 8.356567 4.102321 18 6 0 0.274780 9.788460 4.207880 19 6 0 1.550870 10.215981 4.186934 20 6 0 2.585942 9.400613 4.372436 21 6 0 3.025124 7.624243 6.286461 22 6 0 2.275293 6.935013 7.356404 23 6 0 1.066961 5.490205 8.883084 24 6 0 1.322283 6.746508 9.352208 25 6 0 0.939915 7.292741 10.667435 26 6 0 0.257137 6.517393 11.611089 27 6 0 -0.095472 7.044552 12.840477 28 6 0 0.233025 8.368262 13.148873 29 6 0 0.915246 9.152619 12.215210 30 6 0 1.262873 8.615115 10.987773 31 6 0 -0.129845 8.918734 14.422303 32 1 0 4.461237 5.483682 0.494701 33 1 0 5.921486 8.890507 2.393964 34 1 0 0.833432 6.470111 4.665971 35 1 0 -0.580737 10.406703 4.473323 36 1 0 3.628596 8.430206 6.690202 37 1 0 0.550473 4.677673 9.371300 38 1 0 -0.004211 5.489145 11.389786 39 1 0 -0.624209 6.436064 13.564847 40 1 0 1.169597 10.178663 12.454652 41 1 0 1.791146 9.216201 10.258694 42 1 0 5.264829 8.271454 4.807245 43 1 0 5.590741 6.540335 5.033394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229223 0.000000 3 F 5.961811 5.283304 0.000000 4 O 2.845085 4.933875 4.201331 0.000000 5 H 3.742824 5.147667 4.308269 0.981424 0.000000 6 N 7.594501 7.071036 4.051920 4.794177 4.071020 7 N 5.583251 6.090715 4.038559 2.738709 1.908285 8 N 5.634081 6.222692 2.973151 2.936996 2.482610 9 N 2.563037 5.667356 5.355173 4.202368 5.167375 10 N 9.354062 11.797921 12.292408 11.747412 12.725756 11 C 6.834155 6.610721 4.506632 4.000180 3.129434 12 C 6.900792 6.810498 3.004920 4.229311 3.723968 13 C 4.674775 6.145333 2.759838 2.414663 2.475611 14 C 3.358186 4.913048 2.962704 1.379822 1.914649 15 C 3.713584 3.694847 2.420329 2.484792 2.961855 16 C 3.609517 2.337200 3.598728 2.812352 3.200830 17 C 4.722359 1.343727 3.984435 4.133232 4.414718 18 C 5.646670 2.403808 3.560239 5.049289 5.359404 19 C 5.833087 3.575944 2.341465 4.851923 5.129938 20 C 5.126785 4.059441 1.354106 3.792130 4.070784 21 C 2.870049 4.869835 3.257620 2.401661 3.216928 22 C 1.744089 5.042036 4.683786 2.908118 3.875440 23 C 1.715412 6.065301 7.077024 4.513217 5.439958 24 C 2.543862 6.208372 6.676883 4.944740 5.919671 25 C 3.990067 7.230783 7.727471 6.398914 7.376421 26 C 4.707694 8.084777 9.060937 7.371261 8.335124 27 C 6.081494 9.172658 10.102886 8.701562 9.672016 28 C 6.769286 9.493733 9.994007 9.168736 10.147319 29 C 6.299595 8.784965 8.808350 8.415624 9.384823 30 C 4.983984 7.643190 7.597539 7.032092 8.000712 31 C 8.199164 10.752575 11.250061 10.594952 11.573452 32 H 7.348286 6.913392 5.481549 4.582495 3.630792 33 H 7.407094 7.256100 2.722831 4.920365 4.568591 34 H 3.018984 2.587716 4.475010 2.443320 2.843009 35 H 6.279959 2.671054 4.491476 6.024797 6.383376 36 H 3.735307 5.613932 3.060451 3.328286 4.062845 37 H 2.445413 6.676690 8.112290 5.281768 6.153005 38 H 4.433766 8.072414 9.397431 7.233144 8.164632 39 H 6.778372 9.919235 11.115791 9.496808 10.454670 40 H 7.123290 9.275113 8.949865 9.027841 9.979258 41 H 4.916615 7.243075 6.675365 6.577022 7.518385 42 H 5.273360 6.493381 2.225705 3.351813 3.511004 43 H 4.671564 6.974381 3.801274 2.604182 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631974 6.149755 0.000000 10 N 15.705916 14.236565 13.662379 7.611573 0.000000 11 C 1.353356 1.319248 2.091345 7.835430 15.436849 12 C 1.320452 2.198062 1.340252 7.204705 14.605943 13 C 3.609113 2.433020 1.453473 4.887412 12.313860 14 C 4.484045 2.893493 2.443257 3.775366 11.367905 15 C 4.974070 3.807943 3.319596 3.611063 10.982776 16 C 5.599174 4.308707 4.240182 4.037037 11.148598 17 C 6.198063 5.269837 5.174621 4.841736 11.403618 18 C 6.475129 5.938994 5.545592 5.117092 11.272069 19 C 5.720271 5.424980 4.768224 5.065578 11.466739 20 C 4.817859 4.332862 3.561519 4.532455 11.479178 21 C 5.799714 4.359279 3.772981 2.408598 9.944045 22 C 7.094274 5.403922 5.045811 1.298885 8.870303 23 C 9.187036 7.245254 7.168324 2.302650 7.767993 24 C 9.313551 7.569920 7.251205 1.377489 6.861097 25 C 10.645628 8.982813 8.577717 2.458129 5.386656 26 C 11.820882 10.043161 9.749495 3.742776 4.826613 27 C 13.056425 11.343069 10.980752 4.877946 3.505863 28 C 13.239021 11.693818 11.180679 5.071967 2.591308 29 C 12.209176 10.805579 10.182834 4.218836 3.507076 30 C 10.881576 9.433924 8.844780 2.834656 4.828398 31 C 14.598762 13.098541 12.548480 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594969 16.203909 33 H 2.148073 3.227087 2.129525 7.349037 14.523692 34 H 5.898952 4.286022 4.496363 4.125144 11.235885 35 H 7.514995 7.021986 6.627645 5.553757 11.027654 36 H 6.057246 4.903719 4.051113 2.561355 9.696410 37 H 10.039073 8.014597 8.054807 3.345517 7.736194 38 H 11.859224 9.957866 9.806440 4.102643 5.627230 39 H 13.964179 12.180575 11.887446 5.843177 3.487071 40 H 12.529885 11.279819 10.551534 4.847626 3.489265 41 H 10.106938 8.806844 8.110551 2.454879 5.645766 42 H 3.933510 3.308623 2.067830 4.952369 12.116578 43 H 4.151385 2.776226 2.082903 5.064220 12.354613 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073181 3.612092 1.516165 0.000000 15 C 4.733856 4.148415 2.692119 1.562800 0.000000 16 C 5.135410 5.062740 3.899768 2.590204 1.481175 17 C 5.873267 5.756841 4.988719 3.820901 2.452508 18 C 6.446903 5.898191 5.303716 4.366318 2.817750 19 C 5.908784 4.980176 4.497921 3.874425 2.430282 20 C 4.962110 3.929155 3.172672 2.669599 1.471204 21 C 5.507345 4.805588 2.594818 1.469419 1.578237 22 C 6.626134 6.180050 3.870023 2.618386 2.688003 23 C 8.501444 8.398478 6.064270 4.790683 4.901801 24 C 8.810887 8.385425 6.021024 4.834206 4.745748 25 C 10.214050 9.657925 7.295284 6.185319 5.980049 26 C 11.294250 10.884062 8.492237 7.339921 7.191236 27 C 12.587409 12.074358 9.688751 8.585265 8.365420 28 C 12.907221 12.178740 9.850794 8.844016 8.517367 29 C 11.982252 11.103921 8.846884 7.919593 7.529600 30 C 10.617993 9.800993 7.521620 6.551888 6.203147 31 C 14.304296 13.514310 11.206619 10.236482 9.873629 32 H 1.080538 3.135850 4.464264 4.895187 5.516707 33 H 3.149723 1.079865 2.881252 4.052969 4.429374 34 H 5.197859 5.478170 4.174151 2.767362 2.220291 35 H 7.509661 6.948074 6.340770 5.367478 3.807618 36 H 5.982676 4.912567 2.752884 2.177942 2.208628 37 H 9.265398 9.315596 7.003100 5.730341 5.880438 38 H 11.218143 11.004185 8.611636 7.405232 7.360604 39 H 13.435033 13.015381 10.612757 9.482979 9.299257 40 H 12.413948 11.378524 9.215793 8.391885 7.930376 41 H 9.946790 8.985457 6.790972 5.916728 5.504254 42 H 4.147587 2.668041 1.085381 2.173690 2.899335 43 H 3.891549 3.182351 1.092924 2.117916 3.552803 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640150 3.737820 4.070470 3.646717 2.647992 22 C 3.122331 4.174004 4.696533 4.618991 3.883266 23 C 4.786225 5.660629 6.400006 6.679891 6.159913 24 C 4.871964 5.629651 6.067524 6.226519 5.782666 25 C 6.121246 6.705908 6.956786 7.135509 6.839557 26 C 7.173919 7.732722 8.093683 8.394723 8.132306 27 C 8.379982 8.837878 9.065752 9.362276 9.189599 28 C 8.676028 9.047827 9.053180 9.244843 9.144825 29 C 7.835519 8.194369 8.058029 8.123298 8.022583 30 C 6.531779 6.990835 6.951260 6.992647 6.791921 31 C 10.036818 10.337444 10.259366 10.453249 10.421494 32 H 5.687574 6.360024 7.060115 6.670642 5.822019 33 H 5.510845 6.108047 5.998492 4.906517 3.911574 34 H 1.081342 2.107538 3.396083 3.843921 3.427141 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391352 4.388036 3.711103 2.720452 37 H 5.619655 6.443312 7.270286 7.651882 7.172025 38 H 7.210877 7.831768 8.375065 8.754560 8.441070 39 H 9.229908 9.681211 9.979959 10.342340 10.178116 40 H 8.337646 8.617730 8.304349 8.276589 8.242185 41 H 5.999866 6.446903 6.264120 6.158210 5.942536 42 H 4.300115 5.231670 5.249870 4.237860 2.939471 43 H 4.683444 5.875083 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475924 5.511397 4.953721 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339471 7.346270 9.049094 9.481729 10.915902 33 H 5.014366 6.460998 8.788466 8.612001 9.788730 34 H 2.959987 3.087641 4.335757 4.719765 6.058517 35 H 4.902223 5.340570 6.806823 6.389211 7.097617 36 H 1.084787 2.123878 4.473735 3.903869 4.933682 37 H 4.931776 3.482872 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725980 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402270 41 H 4.453726 3.723104 4.037300 2.672252 2.142747 42 H 2.761021 4.149893 6.478418 6.206917 7.348781 43 H 3.054083 4.067474 6.032202 6.075722 7.344298 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929673 13.252098 13.650152 12.783015 11.407890 33 H 11.075736 12.195941 12.177824 11.026696 9.779165 34 H 6.969148 8.247144 8.713386 8.012088 6.689591 35 H 8.171687 9.030438 8.948889 7.984204 7.003337 36 H 6.264242 7.322200 7.297134 6.197569 4.909170 37 H 2.913292 4.249065 5.290679 5.314699 4.315548 38 H 1.083776 2.128878 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628210 9.735037 9.742237 8.635582 7.371070 43 H 8.468409 9.671495 9.894819 8.958949 7.647861 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464781 4.164851 0.000000 34 H 10.104933 5.615470 6.075247 0.000000 35 H 10.069734 8.092407 6.992960 4.187331 0.000000 36 H 8.611035 6.910827 4.891511 3.968932 5.151658 37 H 6.630389 9.733331 9.761095 5.043116 7.621785 38 H 4.579741 11.774681 11.296369 6.846431 8.506010 39 H 2.672691 14.056938 13.177976 9.017531 9.920871 40 H 2.673503 13.263414 11.200770 8.633071 8.174184 41 H 4.595034 10.788727 8.889306 6.303711 6.365032 42 H 11.044040 5.197640 2.576500 4.785611 6.232289 43 H 11.248711 4.795000 3.549548 4.771993 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544785 0.000000 38 H 6.628213 2.245094 0.000000 39 H 8.326085 4.696558 2.451927 0.000000 40 H 6.506356 6.336503 4.950084 4.296198 0.000000 41 H 4.090005 4.788004 4.288779 4.949117 2.476871 42 H 2.499597 7.481378 8.878844 10.711910 8.882072 43 H 3.188517 6.905885 8.533007 10.555670 9.373314 41 42 43 41 H 0.000000 42 H 6.532788 0.000000 43 H 6.992921 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193384 0.0637133 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024944997 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000015 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2844 1706. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2787 1408. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001118 -0.000000095 -0.000000386 2 9 0.000000600 0.000001928 -0.000000352 3 9 0.000001546 -0.000000173 0.000000403 4 8 -0.000000420 0.000000060 -0.000000458 5 1 -0.000000533 -0.000000030 0.000000088 6 7 0.000000830 -0.000000304 0.000000239 7 7 -0.000000042 -0.000000320 -0.000000052 8 7 0.000000366 -0.000000550 0.000000497 9 7 -0.000000323 -0.000000153 -0.000000049 10 7 -0.000000414 -0.000000137 0.000000097 11 6 0.000000010 -0.000000436 0.000000349 12 6 0.000000679 -0.000000879 0.000000396 13 6 0.000000100 -0.000000756 0.000000223 14 6 -0.000000482 -0.000000791 0.000000157 15 6 0.000000852 0.000000424 0.000000058 16 6 0.000000115 0.000000993 -0.000000165 17 6 0.000000697 0.000001138 -0.000000205 18 6 0.000001472 0.000001335 0.000000181 19 6 0.000001403 0.000001005 0.000000205 20 6 0.000000729 -0.000000109 0.000000563 21 6 0.000000340 -0.000000280 0.000000043 22 6 -0.000000419 -0.000000039 0.000000018 23 6 -0.000001063 0.000000306 -0.000000702 24 6 -0.000000672 0.000000009 -0.000000138 25 6 -0.000000595 0.000000014 -0.000000200 26 6 -0.000001050 0.000000146 -0.000000628 27 6 -0.000001091 0.000000244 -0.000000173 28 6 -0.000000531 -0.000000213 -0.000000099 29 6 -0.000000027 -0.000000136 0.000000215 30 6 -0.000000126 -0.000000481 -0.000000005 31 6 -0.000000346 -0.000000227 -0.000000378 32 1 -0.000000052 -0.000000023 -0.000000044 33 1 0.000001167 -0.000000921 0.000000801 34 1 -0.000000164 0.000000885 -0.000000379 35 1 0.000001600 0.000001502 0.000000042 36 1 0.000000419 -0.000000632 0.000000404 37 1 -0.000001615 0.000000334 -0.000000659 38 1 -0.000001522 0.000000263 -0.000000609 39 1 -0.000001380 0.000000224 -0.000000570 40 1 0.000000378 -0.000000487 0.000000271 41 1 0.000000283 -0.000000347 0.000000163 42 1 0.000000545 -0.000001026 0.000000551 43 1 -0.000000147 -0.000001265 0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000647 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 0.000000068 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 28 DE= 2.73D-11 DEPred=-2.52D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 7.00D-05 DXMaxT set to 1.22D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00068 0.00171 0.00351 0.00616 0.01033 Eigenvalues --- 0.01287 0.01456 0.01540 0.01635 0.01804 Eigenvalues --- 0.01876 0.01898 0.01949 0.02082 0.02099 Eigenvalues --- 0.02118 0.02161 0.02170 0.02200 0.02206 Eigenvalues --- 0.02225 0.02234 0.02239 0.02264 0.02356 Eigenvalues --- 0.02421 0.02461 0.02535 0.02560 0.02607 Eigenvalues --- 0.02863 0.03657 0.04073 0.05291 0.05500 Eigenvalues --- 0.05551 0.05730 0.06076 0.06592 0.07402 Eigenvalues --- 0.08072 0.08500 0.09144 0.09737 0.11793 Eigenvalues --- 0.12840 0.13624 0.15328 0.15848 0.15975 Eigenvalues --- 0.15996 0.16000 0.16005 0.16009 0.16066 Eigenvalues --- 0.16529 0.17775 0.18480 0.19009 0.20834 Eigenvalues --- 0.21580 0.22197 0.22711 0.22805 0.23160 Eigenvalues --- 0.23881 0.24047 0.24206 0.24408 0.24946 Eigenvalues --- 0.25003 0.25312 0.25612 0.25944 0.26549 Eigenvalues --- 0.28717 0.29915 0.30270 0.31610 0.32695 Eigenvalues --- 0.33188 0.33343 0.34350 0.34897 0.35089 Eigenvalues --- 0.35109 0.35261 0.35334 0.35403 0.35423 Eigenvalues --- 0.35476 0.35583 0.35630 0.35816 0.35846 Eigenvalues --- 0.35977 0.36182 0.36876 0.40205 0.41767 Eigenvalues --- 0.42338 0.42781 0.44048 0.45720 0.46035 Eigenvalues --- 0.46794 0.47010 0.48159 0.48709 0.49587 Eigenvalues --- 0.49903 0.51315 0.51517 0.52298 0.53317 Eigenvalues --- 0.54330 0.56360 0.56724 0.58701 0.61058 Eigenvalues --- 0.64995 0.67518 1.33691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-7.09867204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83295 0.16705 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74667 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 -0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 -0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 -0.00000 0.00001 0.00001 2.95327 R22 2.77680 -0.00000 -0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 -0.00000 -0.00000 -0.00000 2.79901 R24 2.78017 -0.00000 -0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98243 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 -0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 -0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 -0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 -0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 -0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 -0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 -0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 0.00000 -0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 -0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55304 A2 1.87018 -0.00000 -0.00000 0.00000 0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 0.00000 -0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 -0.00000 -0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 -0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 -0.00000 -0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 -0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 0.00000 -0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 -0.00000 0.00000 0.00000 1.92666 A13 2.21142 0.00000 -0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00001 -0.00001 2.14510 A15 1.93214 0.00000 -0.00000 0.00000 0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 0.00000 -0.00000 0.00000 0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 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0.05894 D54 3.05693 -0.00000 0.00000 -0.00002 -0.00002 3.05691 D55 -2.49214 0.00000 -0.00000 -0.00000 -0.00001 -2.49215 D56 0.50583 0.00000 -0.00000 -0.00001 -0.00001 0.50582 D57 1.22438 0.00000 -0.00000 -0.00001 -0.00001 1.22437 D58 -2.06083 0.00000 -0.00000 -0.00002 -0.00002 -2.06085 D59 -0.20589 -0.00000 -0.00000 -0.00001 -0.00001 -0.20590 D60 -2.56108 -0.00000 -0.00000 -0.00001 -0.00001 -2.56108 D61 2.31623 -0.00000 -0.00000 -0.00000 -0.00000 2.31623 D62 -0.03896 -0.00000 -0.00000 0.00000 0.00000 -0.03896 D63 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 0.00000 -0.00000 -0.00000 -0.00000 -0.20196 D65 -0.02055 0.00000 0.00000 0.00001 0.00001 -0.02054 D66 2.92548 0.00000 -0.00000 0.00000 0.00000 2.92548 D67 -2.83982 0.00000 -0.00000 -0.00000 -0.00000 -2.83982 D68 0.48939 -0.00000 -0.00000 -0.00000 -0.00000 0.48938 D69 0.49329 0.00000 -0.00000 0.00000 0.00000 0.49330 D70 -2.46068 0.00000 -0.00000 0.00000 0.00000 -2.46068 D71 -0.26550 -0.00000 -0.00000 -0.00000 -0.00000 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-3.14086 D90 0.00182 -0.00000 -0.00000 0.00000 -0.00000 0.00182 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D93 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00058 D98 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.656076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704794 5.287701 7.303589 2 9 0 -1.133229 7.890934 3.766102 3 9 0 3.822587 9.715665 3.919607 4 8 0 3.136769 5.682793 4.877080 5 1 0 3.383862 5.429999 3.961532 6 7 0 5.344232 7.383691 0.976046 7 7 0 4.519349 5.987259 2.532666 8 7 0 5.005888 7.108940 3.116850 9 7 0 2.010124 7.549703 8.469477 10 7 0 -0.422589 9.362530 15.450279 11 6 0 4.742463 6.202945 1.250436 12 6 0 5.487689 7.927087 2.170924 13 6 0 4.928920 7.269564 4.559367 14 6 0 3.522453 6.995626 5.054912 15 6 0 2.376007 8.048010 4.911737 16 6 0 1.037591 7.525811 4.551418 17 6 0 0.081571 8.356570 4.102325 18 6 0 0.274787 9.788464 4.207884 19 6 0 1.550877 10.215986 4.186941 20 6 0 2.585945 9.400614 4.372451 21 6 0 3.025130 7.624228 6.286464 22 6 0 2.275299 6.934997 7.356408 23 6 0 1.066975 5.490193 8.883089 24 6 0 1.322287 6.746499 9.352210 25 6 0 0.939915 7.292736 10.667434 26 6 0 0.257125 6.517398 11.611087 27 6 0 -0.095485 7.044563 12.840473 28 6 0 0.233021 8.368271 13.148867 29 6 0 0.915251 9.152620 12.215204 30 6 0 1.262880 8.615108 10.987769 31 6 0 -0.129851 8.918749 14.422292 32 1 0 4.461250 5.483681 0.494699 33 1 0 5.921439 8.890531 2.393965 34 1 0 0.833431 6.470115 4.665980 35 1 0 -0.580732 10.406706 4.473323 36 1 0 3.628607 8.430186 6.690211 37 1 0 0.550491 4.677659 9.371310 38 1 0 -0.004229 5.489152 11.389785 39 1 0 -0.624228 6.436082 13.564843 40 1 0 1.169607 10.178663 12.454643 41 1 0 1.791160 9.216188 10.258689 42 1 0 5.264823 8.271450 4.807248 43 1 0 5.590742 6.540329 5.033384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229247 0.000000 3 F 5.961817 5.283305 0.000000 4 O 2.845101 4.933867 4.201328 0.000000 5 H 3.742842 5.147670 4.308268 0.981422 0.000000 6 N 7.594504 7.071012 4.051921 4.794165 4.071006 7 N 5.583262 6.090729 4.038576 2.738705 1.908279 8 N 5.634086 6.222684 2.973153 2.936990 2.482598 9 N 2.563040 5.667349 5.355159 4.202379 5.167385 10 N 9.354066 11.797907 12.292381 11.747427 12.725769 11 C 6.834162 6.610722 4.506644 4.000170 3.129422 12 C 6.900791 6.810467 3.004907 4.229298 3.723951 13 C 4.674776 6.145325 2.759833 2.414661 2.475603 14 C 3.358191 4.913043 2.962704 1.379821 1.914647 15 C 3.713596 3.694846 2.420328 2.484796 2.961865 16 C 3.609536 2.337198 3.598728 2.812352 3.200841 17 C 4.722384 1.343727 3.984435 4.133227 4.414721 18 C 5.646697 2.403809 3.560237 5.049287 5.359408 19 C 5.833111 3.575947 2.341464 4.851925 5.129942 20 C 5.126798 4.059440 1.354108 3.792130 4.070787 21 C 2.870051 4.869837 3.257616 2.401665 3.216930 22 C 1.744090 5.042041 4.683783 2.908128 3.875450 23 C 1.715411 6.065313 7.077018 4.513231 5.439974 24 C 2.543865 6.208373 6.676872 4.944755 5.919685 25 C 3.990070 7.230778 7.727454 6.398928 7.376434 26 C 4.707700 8.084769 9.060922 7.371280 8.335143 27 C 6.081501 9.172649 10.102868 8.701581 9.672036 28 C 6.769291 9.493723 9.993983 9.168751 10.147333 29 C 6.299598 8.784956 8.808323 8.415634 9.384831 30 C 4.983985 7.643183 7.597516 7.032101 8.000718 31 C 8.199168 10.752561 11.250033 10.594965 11.573463 32 H 7.348296 6.913403 5.481567 4.582485 3.630782 33 H 7.407084 7.256052 2.722795 4.920348 4.568571 34 H 3.019000 2.587713 4.475011 2.443319 2.843024 35 H 6.279988 2.671053 4.491475 6.024797 6.383380 36 H 3.735305 5.613937 3.060447 3.328289 4.062845 37 H 2.445411 6.676707 8.112286 5.281783 6.153024 38 H 4.433773 8.072407 9.397420 7.233166 8.164656 39 H 6.778379 9.919225 11.115773 9.496829 10.454692 40 H 7.123292 9.275102 8.949834 9.027847 9.979262 41 H 4.916614 7.243069 6.675338 6.577025 7.518385 42 H 5.273357 6.493370 2.225694 3.351810 3.510996 43 H 4.671564 6.974376 3.801267 2.604185 2.692957 6 7 8 9 10 6 N 0.000000 7 N 2.248003 0.000000 8 N 2.184721 1.355049 0.000000 9 N 8.203374 6.631980 6.149755 0.000000 10 N 15.705905 14.236571 13.662376 7.611573 0.000000 11 C 1.353357 1.319247 2.091344 7.835431 15.436848 12 C 1.320452 2.198061 1.340251 7.204696 14.605929 13 C 3.609113 2.433017 1.453471 4.887413 12.313859 14 C 4.484041 2.893498 2.443257 3.775366 11.367904 15 C 4.974067 3.807964 3.319600 3.611051 10.982758 16 C 5.599164 4.308728 4.240182 4.037026 11.148580 17 C 6.198041 5.269851 5.174614 4.841732 11.403605 18 C 6.475105 5.939008 5.545586 5.117092 11.272054 19 C 5.720252 5.424996 4.768221 5.065579 11.466723 20 C 4.817852 4.332880 3.561520 4.532445 11.479155 21 C 5.799710 4.359284 3.772979 2.408596 9.944042 22 C 7.094272 5.403930 5.045812 1.298885 8.870303 23 C 9.187035 7.245263 7.168326 2.302648 7.767997 24 C 9.313548 7.569929 7.251206 1.377488 6.861098 25 C 10.645623 8.982821 8.577717 2.458128 5.386657 26 C 11.820881 10.043173 9.749499 3.742776 4.826612 27 C 13.056423 11.343081 10.980756 4.877947 3.505860 28 C 13.239012 11.693825 11.180677 5.071966 2.591308 29 C 12.209163 10.805581 10.182828 4.218835 3.507077 30 C 10.881564 9.433926 8.844773 2.834653 4.828400 31 C 14.598751 13.098546 12.548476 6.472232 1.157322 32 H 2.149742 2.100066 3.132694 8.594972 16.203912 33 H 2.148075 3.227085 2.129522 7.349017 14.523664 34 H 5.898946 4.286044 4.496365 4.125131 11.235869 35 H 7.514969 7.022000 6.627639 5.553760 11.027642 36 H 6.057244 4.903722 4.051111 2.561352 9.696404 37 H 10.039075 8.014608 8.054809 3.345514 7.736198 38 H 11.859228 9.957883 9.806449 4.102645 5.627228 39 H 13.964179 12.180590 11.887452 5.843178 3.487066 40 H 12.529867 11.279817 10.551523 4.847623 3.489268 41 H 10.106920 8.806840 8.110539 2.454873 5.645769 42 H 3.933514 3.308623 2.067830 4.952364 12.116569 43 H 4.151387 2.776213 2.082900 5.064227 12.354622 11 12 13 14 15 11 C 0.000000 12 C 2.091728 0.000000 13 C 3.481589 2.539531 0.000000 14 C 4.073181 3.612085 1.516164 0.000000 15 C 4.733868 4.148403 2.692119 1.562803 0.000000 16 C 5.135419 5.062721 3.899764 2.590202 1.481174 17 C 5.873269 5.756811 4.988713 3.820898 2.452507 18 C 6.446904 5.898159 5.303711 4.366319 2.817750 19 C 5.908788 4.980148 4.497919 3.874430 2.430285 20 C 4.962120 3.929137 3.172671 2.669601 1.471204 21 C 5.507345 4.805579 2.594815 1.469418 1.578235 22 C 6.626137 6.180043 3.870023 2.618387 2.688002 23 C 8.501448 8.398472 6.064269 4.790683 4.901799 24 C 8.810890 8.385417 6.021025 4.834207 4.745741 25 C 10.214052 9.657915 7.295284 6.185319 5.980037 26 C 11.294256 10.884057 8.492242 7.339925 7.191226 27 C 12.587415 12.074351 9.688756 8.585268 8.365407 28 C 12.907221 12.178727 9.850793 8.844016 8.517350 29 C 11.982248 11.103904 8.846880 7.919590 7.529582 30 C 10.617989 9.800976 7.521615 6.551884 6.203130 31 C 14.304294 13.514294 11.206617 10.236480 9.873609 32 H 1.080538 3.135849 4.464261 4.895188 5.516725 33 H 3.149723 1.079865 2.881248 4.052954 4.429346 34 H 5.197870 5.478156 4.174148 2.767358 2.220290 35 H 7.509661 6.948041 6.340766 5.367480 3.807618 36 H 5.982677 4.912560 2.752880 2.177942 2.208627 37 H 9.265405 9.315592 7.003100 5.730342 5.880439 38 H 11.218155 11.004185 8.611646 7.405239 7.360597 39 H 13.435042 13.015376 10.612763 9.482984 9.299246 40 H 12.413939 11.378502 9.215784 8.391879 7.930354 41 H 9.946781 8.985435 6.790961 5.916719 5.504233 42 H 4.147587 2.668043 1.085381 2.173688 2.899328 43 H 3.891541 3.182356 1.092925 2.117918 3.552805 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448722 0.000000 19 C 2.762851 2.371380 1.345964 0.000000 20 C 2.438096 2.726698 2.349247 1.330643 0.000000 21 C 2.640148 3.737824 4.070480 3.646728 2.647994 22 C 3.122331 4.174011 4.696544 4.619004 3.883267 23 C 4.786229 5.660641 6.400019 6.679902 6.159912 24 C 4.871959 5.629653 6.067528 6.226523 5.782659 25 C 6.121235 6.705905 6.956784 7.135506 6.839544 26 C 7.173908 7.732716 8.093677 8.394718 8.132293 27 C 8.379971 8.837870 9.065743 9.362268 9.189583 28 C 8.676013 9.047817 9.053169 9.244831 9.144804 29 C 7.835502 8.194359 8.058019 8.123286 8.022561 30 C 6.531764 6.990828 6.951255 6.992640 6.791903 31 C 10.036800 10.337430 10.259350 10.453233 10.421470 32 H 5.687593 6.360035 7.060126 6.670655 5.822036 33 H 5.510810 6.108000 5.998439 4.906466 3.911536 34 H 1.081342 2.107537 3.396082 3.843924 3.427140 35 H 3.305241 2.186170 1.088390 2.159200 3.324190 36 H 3.479324 4.391359 4.388050 3.711119 2.720457 37 H 5.619662 6.443328 7.270304 7.651896 7.172026 38 H 7.210870 7.831764 8.375061 8.754558 8.441061 39 H 9.229897 9.681203 9.979949 10.342331 10.178101 40 H 8.337627 8.617718 8.304336 8.276573 8.242160 41 H 5.999849 6.446895 6.264115 6.158203 5.942516 42 H 4.300107 5.231660 5.249861 4.237853 2.939464 43 H 4.683444 5.875080 6.284203 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889851 2.424513 0.000000 24 C 3.615091 2.219682 1.365124 0.000000 25 C 4.863220 3.588052 2.539526 1.474584 0.000000 26 C 6.102339 4.727548 3.025389 2.507904 1.399226 27 C 7.282121 5.975583 4.407751 3.777155 2.419865 28 C 7.445942 6.306961 5.213029 4.269807 2.795350 29 C 6.475919 5.511396 4.953724 3.761892 2.419787 30 C 5.117582 4.127293 3.772685 2.484006 1.398424 31 C 8.821643 7.723130 6.623455 5.703780 4.229335 32 H 6.339474 7.346275 9.049102 9.481735 10.915907 33 H 5.014347 6.460982 8.788450 8.611982 9.788709 34 H 2.959982 3.087636 4.335759 4.719758 6.058506 35 H 4.902235 5.340585 6.806841 6.389220 7.097618 36 H 1.084787 2.123877 4.473727 3.903864 4.933676 37 H 4.931773 3.482868 1.079503 2.208196 2.944523 38 H 6.307096 4.853334 2.725987 2.737203 2.160120 39 H 8.228263 6.870287 5.066921 4.650974 3.402261 40 H 6.929253 6.142957 5.894767 4.629055 3.402271 41 H 4.453717 3.723098 4.037296 2.672248 2.142745 42 H 2.761014 4.149889 6.478411 6.206911 7.348775 43 H 3.054081 4.067477 6.032204 6.075728 7.344306 26 27 28 29 30 26 C 0.000000 27 C 1.383339 0.000000 28 C 2.406466 1.398294 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408414 2.782855 2.406633 1.384327 0.000000 31 C 3.717407 2.452734 1.433985 2.453196 3.718581 32 H 11.929683 13.252107 13.650156 12.783015 11.407889 33 H 11.075719 12.195922 12.177798 11.026665 9.779136 34 H 6.969137 8.247134 8.713372 8.012073 6.689577 35 H 8.171683 9.030431 8.948881 7.984198 7.003338 36 H 6.264238 7.322195 7.297128 6.197561 4.909162 37 H 2.913298 4.249072 5.290684 5.314702 4.315547 38 H 1.083776 2.128880 3.382305 3.866233 3.396879 39 H 2.144891 1.083758 2.154360 3.401632 3.866606 40 H 3.866403 3.401750 2.153289 1.083878 2.145955 41 H 3.386106 3.865358 3.391148 2.144576 1.082559 42 H 8.628208 9.735033 9.742228 8.635569 7.371058 43 H 8.468422 9.671508 9.894827 8.958952 7.647862 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464752 4.164852 0.000000 34 H 10.104917 5.615489 6.075219 0.000000 35 H 10.069722 8.092417 6.992906 4.187328 0.000000 36 H 8.611027 6.910829 4.891495 3.968929 5.151675 37 H 6.630394 9.733342 9.761082 5.043123 7.621805 38 H 4.579740 11.774695 11.296358 6.846424 8.506006 39 H 2.672688 14.056950 13.177959 9.017522 9.920861 40 H 2.673502 13.263410 11.200734 8.633053 8.174177 41 H 4.595034 10.788721 8.889271 6.303694 6.365035 42 H 11.044029 5.197641 2.576498 4.785604 6.232282 43 H 11.248718 4.794989 3.549555 4.771994 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544777 0.000000 38 H 6.628211 2.245101 0.000000 39 H 8.326081 4.696566 2.451928 0.000000 40 H 6.506346 6.336504 4.950083 4.296196 0.000000 41 H 4.089994 4.788000 4.288776 4.949116 2.476873 42 H 2.499590 7.481372 8.878846 10.711908 8.882056 43 H 3.188512 6.905887 8.533025 10.555687 9.373313 41 42 43 41 H 0.000000 42 H 6.532770 0.000000 43 H 6.992915 1.775990 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193380 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8023462283 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2515 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2102 370. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000000827 0.000001688 -0.000000327 2 9 0.000000415 0.000002105 -0.000000623 3 9 0.000001071 -0.000000241 0.000000740 4 8 -0.000001579 0.000000080 0.000001887 5 1 -0.000000175 -0.000000650 -0.000001524 6 7 0.000000226 -0.000001398 0.000001626 7 7 -0.000000267 -0.000000510 -0.000000371 8 7 0.000000037 -0.000000406 0.000000167 9 7 0.000000345 -0.000000618 -0.000000760 10 7 0.000000054 -0.000000615 -0.000001385 11 6 0.000000231 -0.000000242 -0.000000982 12 6 0.000001590 0.000000090 0.000000596 13 6 0.000000722 -0.000000880 0.000000988 14 6 0.000000257 0.000000462 -0.000000113 15 6 0.000000477 -0.000000190 -0.000000610 16 6 0.000000740 0.000000160 0.000000032 17 6 0.000000405 0.000002343 0.000000288 18 6 0.000000874 0.000000391 -0.000000214 19 6 0.000001602 0.000000165 0.000000826 20 6 0.000001771 0.000000699 -0.000000117 21 6 -0.000000165 -0.000000547 0.000000813 22 6 -0.000000018 0.000000534 -0.000000786 23 6 -0.000001699 -0.000000666 0.000000649 24 6 -0.000001072 -0.000000439 -0.000000518 25 6 -0.000001044 -0.000000562 -0.000000058 26 6 -0.000001342 0.000000012 0.000000653 27 6 -0.000000749 -0.000000825 -0.000001813 28 6 -0.000000196 0.000000243 -0.000000640 29 6 0.000000236 -0.000000995 -0.000000938 30 6 -0.000000001 0.000001340 0.000000596 31 6 -0.000001047 0.000000475 0.000001913 32 1 -0.000000073 0.000000072 -0.000000041 33 1 0.000001155 -0.000000973 0.000000341 34 1 -0.000000126 0.000001015 -0.000000229 35 1 0.000001417 0.000001861 0.000000032 36 1 0.000000478 -0.000000853 0.000000005 37 1 -0.000001694 0.000000209 -0.000000533 38 1 -0.000001560 0.000000206 -0.000000588 39 1 -0.000001532 -0.000000027 -0.000000474 40 1 0.000000517 -0.000000096 0.000000251 41 1 0.000000200 -0.000000338 0.000000488 42 1 0.000000809 -0.000001132 0.000000377 43 1 -0.000000464 -0.000000947 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002343 RMS 0.000000866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001504 RMS 0.000000379 Search for a local minimum. Step number 29 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= 1.27D-11 DEPred=-1.66D-11 R=-7.69D-01 Trust test=-7.69D-01 RLast= 1.02D-04 DXMaxT set to 6.11D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00135 0.00186 0.00253 0.00700 0.01074 Eigenvalues --- 0.01232 0.01461 0.01493 0.01657 0.01805 Eigenvalues --- 0.01880 0.01898 0.01941 0.02080 0.02098 Eigenvalues --- 0.02119 0.02166 0.02170 0.02205 0.02207 Eigenvalues --- 0.02227 0.02232 0.02236 0.02245 0.02393 Eigenvalues --- 0.02412 0.02459 0.02535 0.02564 0.02594 Eigenvalues --- 0.02809 0.03754 0.03977 0.05027 0.05532 Eigenvalues --- 0.05628 0.05754 0.06097 0.06564 0.07364 Eigenvalues --- 0.08095 0.08508 0.09185 0.10165 0.12351 Eigenvalues --- 0.13032 0.13965 0.15768 0.15847 0.15923 Eigenvalues --- 0.15990 0.16000 0.16005 0.16010 0.16071 Eigenvalues --- 0.16523 0.17781 0.18990 0.19719 0.21147 Eigenvalues --- 0.21957 0.22303 0.22695 0.22912 0.23596 Eigenvalues --- 0.23879 0.24015 0.24251 0.24399 0.25001 Eigenvalues --- 0.25057 0.25180 0.25910 0.26543 0.27359 Eigenvalues --- 0.28394 0.29847 0.30739 0.31864 0.32602 Eigenvalues --- 0.33253 0.33550 0.34296 0.34994 0.35106 Eigenvalues --- 0.35182 0.35269 0.35365 0.35401 0.35448 Eigenvalues --- 0.35480 0.35610 0.35647 0.35820 0.35879 Eigenvalues --- 0.35982 0.36361 0.36908 0.40546 0.41800 Eigenvalues --- 0.42361 0.42775 0.43851 0.45987 0.46149 Eigenvalues --- 0.46937 0.47886 0.48212 0.48887 0.49698 Eigenvalues --- 0.50135 0.51250 0.51551 0.52294 0.53361 Eigenvalues --- 0.54360 0.56339 0.56602 0.58720 0.61182 Eigenvalues --- 0.65102 0.67556 1.21064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.85243694D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35018765D-03 Quartic linear search produced a step of -0.43772. Iteration 1 RMS(Cart)= 0.00003914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 -0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R21 2.95327 0.00000 -0.00000 0.00001 0.00001 2.95327 R22 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79901 0.00000 0.00000 -0.00000 -0.00000 2.79901 R24 2.78017 0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98243 -0.00000 0.00000 -0.00000 -0.00000 2.98243 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 -0.00000 -0.00000 -0.00001 2.73768 R29 2.54350 0.00000 -0.00000 0.00000 0.00000 2.54351 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 -0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64416 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64240 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 -0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 -0.00000 -0.00000 -0.00000 2.04574 A1 1.55304 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 -0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28107 -0.00000 -0.00000 0.00000 0.00000 2.28107 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 -0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 -0.00000 0.00000 2.12579 A12 1.92666 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 -0.00000 -0.00000 0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 -0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 -0.00000 -0.00000 0.00000 -0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00001 0.00001 1.95976 A19 1.87489 -0.00000 -0.00000 -0.00001 -0.00001 1.87488 A20 1.90651 -0.00000 -0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 -0.00000 -0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 -0.00000 -0.00000 -0.00000 -0.00000 2.00472 A24 2.12809 0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 0.00000 0.00000 0.00000 0.00000 2.10669 A26 2.03505 -0.00000 0.00000 -0.00001 -0.00001 2.03504 A27 2.15078 0.00000 -0.00000 -0.00001 -0.00001 2.15078 A28 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A29 2.08161 -0.00000 -0.00000 -0.00000 -0.00000 2.08161 A30 2.10305 0.00000 -0.00000 0.00001 0.00000 2.10305 A31 2.10157 -0.00000 -0.00000 0.00000 0.00000 2.10157 A32 2.08177 -0.00000 -0.00000 -0.00000 -0.00000 2.08177 A33 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A34 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A35 2.07294 -0.00000 -0.00000 -0.00000 -0.00000 2.07294 A36 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A37 2.02557 -0.00000 -0.00000 0.00000 0.00000 2.02557 A38 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 A39 2.17560 -0.00000 -0.00000 -0.00000 -0.00000 2.17560 A40 2.14205 0.00000 0.00000 -0.00000 -0.00000 2.14205 A41 2.05648 0.00000 0.00000 -0.00000 -0.00000 2.05648 A42 2.11905 0.00000 0.00000 -0.00000 0.00000 2.11905 A43 2.09841 -0.00000 -0.00000 0.00000 0.00000 2.09841 A44 2.18862 -0.00000 -0.00000 -0.00000 -0.00000 2.18862 A45 2.02806 0.00000 -0.00000 -0.00000 -0.00000 2.02805 A46 2.15008 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A47 1.93211 0.00000 -0.00000 0.00000 0.00000 1.93212 A48 1.93849 0.00000 0.00000 0.00000 0.00000 1.93849 A49 1.98905 -0.00000 -0.00000 -0.00000 -0.00000 1.98904 A50 2.19543 -0.00000 -0.00000 -0.00000 -0.00000 2.19542 A51 2.09846 0.00000 0.00000 0.00001 0.00001 2.09846 A52 1.93426 -0.00000 -0.00000 -0.00000 -0.00001 1.93425 A53 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A54 2.24818 0.00000 0.00000 0.00000 0.00000 2.24818 A55 1.99301 0.00000 0.00000 0.00000 0.00000 1.99302 A56 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A57 2.21295 -0.00000 -0.00000 -0.00000 -0.00000 2.21294 A58 2.12093 -0.00000 -0.00000 -0.00000 -0.00000 2.12092 A59 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A60 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A61 2.10898 -0.00000 -0.00000 -0.00000 -0.00000 2.10898 A62 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0.00000 0.00000 -0.00897 D4 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D5 -0.81039 -0.00000 -0.00001 0.00000 -0.00000 -0.81039 D6 1.74227 0.00000 -0.00001 0.00001 -0.00000 1.74227 D7 2.96362 -0.00000 -0.00001 0.00000 -0.00001 2.96361 D8 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D9 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D10 0.00822 0.00000 -0.00000 0.00000 -0.00000 0.00822 D11 -3.12906 0.00000 0.00000 -0.00000 -0.00000 -3.12906 D12 0.00038 -0.00000 -0.00000 0.00000 0.00000 0.00039 D13 3.12704 0.00000 0.00000 0.00000 0.00000 3.12705 D14 0.00509 0.00000 0.00000 -0.00000 -0.00000 0.00509 D15 -3.13706 0.00000 0.00000 0.00000 0.00000 -3.13706 D16 -0.00572 0.00000 0.00000 -0.00000 -0.00000 -0.00572 D17 3.13175 0.00000 -0.00000 0.00000 -0.00000 3.13175 D18 -3.13026 -0.00000 -0.00000 -0.00000 -0.00000 -3.13026 D19 0.00722 -0.00000 -0.00000 0.00000 -0.00000 0.00721 D20 -0.87587 0.00000 0.00001 -0.00001 -0.00000 -0.87587 D21 -3.03020 -0.00000 0.00001 -0.00002 -0.00001 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0.00000 0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 -0.00000 0.00000 0.00000 3.14156 D97 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00058 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D99 3.13994 -0.00000 -0.00000 0.00001 0.00001 3.13994 D100 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-7.046817D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704870 5.287694 7.303619 2 9 0 -1.133220 7.890914 3.766116 3 9 0 3.822601 9.715672 3.919638 4 8 0 3.136776 5.682801 4.877093 5 1 0 3.383853 5.430003 3.961540 6 7 0 5.344187 7.383693 0.976026 7 7 0 4.519318 5.987266 2.532654 8 7 0 5.005872 7.108944 3.116833 9 7 0 2.010140 7.549711 8.469485 10 7 0 -0.422646 9.362534 15.450264 11 6 0 4.742416 6.202951 1.250421 12 6 0 5.487665 7.927091 2.170900 13 6 0 4.928927 7.269566 4.559352 14 6 0 3.522466 6.995633 5.054917 15 6 0 2.376014 8.048018 4.911755 16 6 0 1.037599 7.525811 4.551450 17 6 0 0.081578 8.356559 4.102333 18 6 0 0.274791 9.788453 4.207858 19 6 0 1.550881 10.215979 4.186916 20 6 0 2.585950 9.400616 4.372455 21 6 0 3.025155 7.624237 6.286472 22 6 0 2.275334 6.935004 7.356422 23 6 0 1.067038 5.490180 8.883116 24 6 0 1.322315 6.746498 9.352221 25 6 0 0.939921 7.292738 10.667439 26 6 0 0.257083 6.517409 11.611065 27 6 0 -0.095545 7.044572 12.840445 28 6 0 0.232992 8.368269 13.148860 29 6 0 0.915270 9.152608 12.215224 30 6 0 1.262916 8.615099 10.987794 31 6 0 -0.129897 8.918745 14.422283 32 1 0 4.461187 5.483689 0.494687 33 1 0 5.921424 8.890532 2.393931 34 1 0 0.833437 6.470120 4.666046 35 1 0 -0.580731 10.406700 4.473274 36 1 0 3.628640 8.430193 6.690210 37 1 0 0.550576 4.677637 9.371343 38 1 0 -0.004302 5.489175 11.389744 39 1 0 -0.624328 6.436100 13.564794 40 1 0 1.169651 10.178641 12.454680 41 1 0 1.791233 9.216171 10.258735 42 1 0 5.264848 8.271446 4.807231 43 1 0 5.590745 6.540322 5.033359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229286 0.000000 3 F 5.961804 5.283320 0.000000 4 O 2.845082 4.933852 4.201324 0.000000 5 H 3.742824 5.147643 4.308273 0.981424 0.000000 6 N 7.594491 7.070974 4.051938 4.794166 4.071008 7 N 5.583246 6.090689 4.038582 2.738708 1.908281 8 N 5.634071 6.222660 2.973156 2.936992 2.482603 9 N 2.563036 5.667346 5.355139 4.202373 5.167381 10 N 9.354062 11.797877 12.292363 11.747420 12.725763 11 C 6.834149 6.610676 4.506660 4.000174 3.129426 12 C 6.900780 6.810444 3.004920 4.229303 3.723958 13 C 4.674759 6.145317 2.759824 2.414661 2.475606 14 C 3.358180 4.913038 2.962693 1.379821 1.914650 15 C 3.713602 3.694846 2.420326 2.484796 2.961867 16 C 3.609550 2.337200 3.598738 2.812343 3.200831 17 C 4.722419 1.343727 3.984447 4.133215 4.414700 18 C 5.646742 2.403806 3.560243 5.049278 5.359387 19 C 5.833142 3.575947 2.341465 4.851919 5.129927 20 C 5.126807 4.059443 1.354108 3.792126 4.070783 21 C 2.870048 4.869846 3.257595 2.401662 3.216930 22 C 1.744090 5.042053 4.683763 2.908121 3.875445 23 C 1.715412 6.065340 7.077007 4.513217 5.439960 24 C 2.543861 6.208374 6.676855 4.944744 5.919675 25 C 3.990066 7.230766 7.727436 6.398919 7.376426 26 C 4.707693 8.084719 9.060898 7.371267 8.335130 27 C 6.081493 9.172596 10.102844 8.701568 9.672022 28 C 6.769284 9.493698 9.993965 9.168742 10.147325 29 C 6.299594 8.784965 8.808312 8.415628 9.384828 30 C 4.983984 7.643203 7.597505 7.032097 8.000717 31 C 8.199163 10.752534 11.250017 10.594958 11.573457 32 H 7.348283 6.913347 5.481584 4.582488 3.630785 33 H 7.407078 7.256040 2.722810 4.920356 4.568580 34 H 3.018993 2.587715 4.475024 2.443314 2.843026 35 H 6.280051 2.671048 4.491478 6.024794 6.383362 36 H 3.735300 5.613952 3.060416 3.328285 4.062844 37 H 2.445414 6.676743 8.112277 5.281768 6.153007 38 H 4.433766 8.072330 9.397391 7.233152 8.164639 39 H 6.778370 9.919150 11.115746 9.496815 10.454676 40 H 7.123289 9.275131 8.949829 9.027845 9.979263 41 H 4.916615 7.243123 6.675336 6.577025 7.518390 42 H 5.273346 6.493381 2.225687 3.351814 3.511002 43 H 4.671530 6.974361 3.801257 2.604175 2.692949 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184719 1.355050 0.000000 9 N 8.203375 6.631981 6.149762 0.000000 10 N 15.705915 14.236576 13.662394 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436852 12 C 1.320451 2.198063 1.340252 7.204705 14.605951 13 C 3.609112 2.433018 1.453472 4.887427 12.313888 14 C 4.484040 2.893498 2.443257 3.775368 11.367910 15 C 4.974067 3.807962 3.319602 3.611041 10.982743 16 C 5.599157 4.308716 4.240177 4.037004 11.148543 17 C 6.198009 5.269818 5.174594 4.841732 11.403586 18 C 6.475059 5.938968 5.545559 5.117115 11.272069 19 C 5.720212 5.424962 4.768198 5.065600 11.466743 20 C 4.817840 4.332867 3.561512 4.532445 11.479153 21 C 5.799708 4.359283 3.772980 2.408600 9.944049 22 C 7.094268 5.403926 5.045811 1.298885 8.870303 23 C 9.187027 7.245254 7.168322 2.302651 7.767994 24 C 9.313546 7.569925 7.251209 1.377490 6.861098 25 C 10.645624 8.982820 8.577726 2.458130 5.386657 26 C 11.820878 10.043170 9.749508 3.742778 4.826616 27 C 13.056422 11.343078 10.980767 4.877947 3.505866 28 C 13.239018 11.693828 11.180692 5.071967 2.591310 29 C 12.209174 10.805587 10.182844 4.218836 3.507075 30 C 10.881573 9.433931 8.844787 2.834656 4.828397 31 C 14.598761 13.098552 12.548494 6.472234 1.157323 32 H 2.149742 2.100066 3.132696 8.594968 16.203906 33 H 2.148073 3.227088 2.129525 7.349034 14.523700 34 H 5.898961 4.286051 4.496374 4.125081 11.235799 35 H 7.514917 7.021959 6.627614 5.553800 11.027674 36 H 6.057240 4.903720 4.051110 2.561369 9.696429 37 H 10.039064 8.014594 8.054802 3.345518 7.736195 38 H 11.859219 9.957876 9.806455 4.102645 5.627233 39 H 13.964175 12.180586 11.887463 5.843178 3.487075 40 H 12.529884 11.279827 10.551542 4.847626 3.489264 41 H 10.106936 8.806850 8.110554 2.454878 5.645764 42 H 3.933514 3.308624 2.067831 4.952386 12.116609 43 H 4.151387 2.776212 2.082902 5.064244 12.354663 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481591 2.539533 0.000000 14 C 4.073182 3.612088 1.516166 0.000000 15 C 4.733867 4.148407 2.692126 1.562806 0.000000 16 C 5.135409 5.062720 3.899764 2.590199 1.481173 17 C 5.873231 5.756792 4.988709 3.820895 2.452508 18 C 6.446854 5.898129 5.303709 4.366319 2.817751 19 C 5.908747 4.980120 4.497917 3.874429 2.430286 20 C 4.962107 3.929131 3.172672 2.669599 1.471203 21 C 5.507345 4.805581 2.594819 1.469417 1.578234 22 C 6.626134 6.180044 3.870025 2.618385 2.687999 23 C 8.501440 8.398471 6.064267 4.790681 4.901802 24 C 8.810886 8.385423 6.021034 4.834207 4.745733 25 C 10.214050 9.657926 7.295302 6.185322 5.980026 26 C 11.294249 10.884067 8.492263 7.339925 7.191203 27 C 12.587409 12.074364 9.688780 8.585269 8.365384 28 C 12.907221 12.178745 9.850818 8.844020 8.517336 29 C 11.982254 11.103924 8.846902 7.919596 7.529578 30 C 10.617995 9.800994 7.521633 6.551890 6.203130 31 C 14.304297 13.514317 11.206646 10.236487 9.873596 32 H 1.080538 3.135850 4.464262 4.895189 5.516722 33 H 3.149724 1.079865 2.881255 4.052960 4.429356 34 H 5.197884 5.478171 4.174152 2.767357 2.220288 35 H 7.509606 6.948009 6.340769 5.367486 3.807622 36 H 5.982675 4.912560 2.752882 2.177938 2.208627 37 H 9.265392 9.315589 7.003094 5.730338 5.880445 38 H 11.218141 11.004191 8.611667 7.405238 7.360566 39 H 13.435032 13.015388 10.612789 9.482984 9.299216 40 H 12.413951 11.378527 9.215807 8.391887 7.930359 41 H 9.946794 8.985456 6.790977 5.916729 5.504249 42 H 4.147590 2.668046 1.085380 2.173693 2.899346 43 H 3.891542 3.182361 1.092924 2.117913 3.552807 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412359 1.448719 0.000000 19 C 2.762851 2.371381 1.345966 0.000000 20 C 2.438099 2.726702 2.349248 1.330643 0.000000 21 C 2.640145 3.737834 4.070500 3.646745 2.647996 22 C 3.122324 4.174024 4.696573 4.619026 3.883270 23 C 4.786229 5.660666 6.400066 6.679939 6.159924 24 C 4.871940 5.629658 6.067559 6.226550 5.782663 25 C 6.121207 6.705899 6.956808 7.135530 6.839545 26 C 7.173859 7.732680 8.093672 8.394721 8.132280 27 C 8.379919 8.837833 9.065737 9.362271 9.189571 28 C 8.675978 9.047802 9.053187 9.244854 9.144804 29 C 7.835487 8.194372 8.058066 8.123330 8.022574 30 C 6.531756 6.990850 6.951308 6.992688 6.791919 31 C 10.036765 10.337415 10.259368 10.453257 10.421471 32 H 5.687578 6.359989 7.060067 6.670607 5.822020 33 H 5.510816 6.107991 5.998421 4.906450 3.911538 34 H 1.081342 2.107538 3.396079 3.843925 3.427143 35 H 3.305242 2.186168 1.088390 2.159200 3.324190 36 H 3.479323 4.391375 4.388080 3.711145 2.720461 37 H 5.619667 6.443361 7.270356 7.651937 7.172041 38 H 7.210805 7.831707 8.375033 8.754543 8.441038 39 H 9.229834 9.681149 9.979927 10.342322 10.178081 40 H 8.337625 8.617749 8.304403 8.276634 8.242184 41 H 5.999865 6.446948 6.264202 6.158277 5.942549 42 H 4.300119 5.231673 5.249878 4.237871 2.939480 43 H 4.683435 5.875070 6.284201 5.526973 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889857 2.424519 0.000000 24 C 3.615095 2.219683 1.365124 0.000000 25 C 4.863225 3.588054 2.539524 1.474584 0.000000 26 C 6.102343 4.727548 3.025382 2.507903 1.399227 27 C 7.282125 5.975582 4.407742 3.777152 2.419863 28 C 7.445947 6.306960 5.213023 4.269805 2.795348 29 C 6.475927 5.511396 4.953721 3.761892 2.419786 30 C 5.117590 4.127296 3.772686 2.484008 1.398426 31 C 8.821651 7.723131 6.623450 5.703779 4.229334 32 H 6.339472 7.346270 9.049090 9.481726 10.915899 33 H 5.014354 6.460989 8.788457 8.611997 9.788730 34 H 2.959966 3.087606 4.335727 4.719706 6.058445 35 H 4.902265 5.340629 6.806910 6.389271 7.097663 36 H 1.084787 2.123880 4.473737 3.903879 4.933697 37 H 4.931778 3.482873 1.079502 2.208197 2.944521 38 H 6.307098 4.853334 2.725978 2.737202 2.160121 39 H 8.228267 6.870286 5.066912 4.650971 3.402260 40 H 6.929262 6.142959 5.894766 4.629056 3.402271 41 H 4.453728 3.723103 4.037301 2.672253 2.142748 42 H 2.761024 4.149897 6.478417 6.206929 7.348802 43 H 3.054082 4.067475 6.032193 6.075737 7.344328 26 27 28 29 30 26 C 0.000000 27 C 1.383337 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782533 2.420013 1.397271 0.000000 30 C 2.408417 2.782856 2.406632 1.384325 0.000000 31 C 3.717407 2.452736 1.433987 2.453197 3.718581 32 H 11.929667 13.252091 13.650148 12.783015 11.407891 33 H 11.075741 12.195948 12.177829 11.026697 9.779164 34 H 6.969054 8.247048 8.713303 8.012024 6.689536 35 H 8.171694 9.030441 8.948918 7.984269 7.003416 36 H 6.264261 7.322219 7.297152 6.197583 4.909182 37 H 2.913289 4.249062 5.290677 5.314699 4.315548 38 H 1.083776 2.128877 3.382304 3.866234 3.396882 39 H 2.144890 1.083758 2.154362 3.401635 3.866608 40 H 3.866405 3.401752 2.153291 1.083879 2.145953 41 H 3.386109 3.865359 3.391147 2.144574 1.082558 42 H 8.628240 9.735069 9.742265 8.635603 7.371087 43 H 8.468454 9.671544 9.894861 8.958978 7.647883 31 32 33 34 35 31 C 0.000000 32 H 15.061726 0.000000 33 H 13.464789 4.164852 0.000000 34 H 10.104847 5.615501 6.075238 0.000000 35 H 10.069758 8.092350 6.992886 4.187326 0.000000 36 H 8.611054 6.910826 4.891501 3.968915 5.151717 37 H 6.630387 9.733326 9.761085 5.043097 7.621883 38 H 4.579740 11.774672 11.296376 6.846326 8.505991 39 H 2.672691 14.056929 13.177985 9.017425 9.920852 40 H 2.673503 13.263417 11.200770 8.633018 8.174270 41 H 4.595033 10.788731 8.889301 6.303677 6.365150 42 H 11.044071 5.197643 2.576505 4.785615 6.232305 43 H 11.248758 4.794988 3.549566 4.771984 7.304088 36 37 38 39 40 36 H 0.000000 37 H 5.544785 0.000000 38 H 6.628234 2.245089 0.000000 39 H 8.326107 4.696554 2.451926 0.000000 40 H 6.506368 6.336503 4.950085 4.296199 0.000000 41 H 4.090013 4.788005 4.288779 4.949117 2.476870 42 H 2.499597 7.481374 8.878877 10.711947 8.882090 43 H 3.188515 6.905868 8.533059 10.555728 9.373338 41 42 43 41 H 0.000000 42 H 6.532795 0.000000 43 H 6.992927 1.775988 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193399 0.0637134 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027103327 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000070 -0.000031 0.000022 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. B after Tr= 0.000075 -0.000039 0.000027 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3435 1154. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3326 2647. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 4 cycles NFock= 4 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 -0.000001402 -0.000000376 -0.000000746 2 9 0.000000042 0.000001594 -0.000000429 3 9 0.000000772 -0.000000235 0.000000339 4 8 -0.000000304 0.000000041 -0.000000276 5 1 -0.000000536 0.000000142 0.000000300 6 7 0.000000941 -0.000000263 -0.000000685 7 7 0.000000232 -0.000000044 0.000000109 8 7 0.000000113 -0.000000763 0.000000067 9 7 -0.000000523 -0.000000132 0.000000599 10 7 0.000000364 -0.000001618 -0.000002859 11 6 -0.000000174 -0.000000234 0.000000650 12 6 0.000000704 -0.000001361 0.000001540 13 6 -0.000000369 -0.000000966 0.000000478 14 6 -0.000000267 -0.000000479 -0.000000324 15 6 0.000000760 -0.000000257 -0.000000539 16 6 -0.000000440 0.000001042 -0.000000397 17 6 0.000001792 0.000001487 0.000000261 18 6 0.000001454 0.000001176 -0.000000115 19 6 0.000000959 0.000001384 0.000000571 20 6 0.000001864 0.000000094 0.000000501 21 6 0.000000250 -0.000000344 0.000000846 22 6 -0.000000468 -0.000000655 0.000000081 23 6 -0.000000801 0.000000797 -0.000000975 24 6 -0.000000393 0.000000433 -0.000000263 25 6 -0.000000453 0.000000380 -0.000000222 26 6 -0.000000746 0.000000356 -0.000001014 27 6 -0.000000994 0.000000863 0.000000162 28 6 -0.000000769 -0.000000572 0.000000168 29 6 -0.000000288 -0.000000109 0.000000757 30 6 -0.000000318 -0.000001356 -0.000000445 31 6 -0.000000978 0.000001413 0.000002378 32 1 0.000000005 -0.000000022 -0.000000202 33 1 0.000001132 -0.000000849 0.000000660 34 1 -0.000000107 0.000000808 -0.000000570 35 1 0.000001716 0.000001615 0.000000075 36 1 0.000000368 -0.000000307 0.000000361 37 1 -0.000001604 0.000000214 -0.000000749 38 1 -0.000001505 0.000000046 -0.000000697 39 1 -0.000001352 0.000000271 -0.000000524 40 1 0.000000325 -0.000000520 0.000000306 41 1 0.000000353 -0.000000274 -0.000000003 42 1 0.000000357 -0.000001040 0.000000579 43 1 0.000000285 -0.000001378 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002859 RMS 0.000000825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003209 RMS 0.000000309 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 29 30 DE= 2.00D-11 DEPred=-7.05D-12 R=-2.84D+00 Trust test=-2.84D+00 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00077 0.00214 0.00345 0.00624 0.01049 Eigenvalues --- 0.01264 0.01451 0.01527 0.01673 0.01805 Eigenvalues --- 0.01875 0.01897 0.01926 0.02085 0.02097 Eigenvalues --- 0.02119 0.02169 0.02170 0.02205 0.02208 Eigenvalues --- 0.02226 0.02234 0.02240 0.02288 0.02404 Eigenvalues --- 0.02425 0.02452 0.02538 0.02563 0.02602 Eigenvalues --- 0.02871 0.03718 0.04223 0.05042 0.05569 Eigenvalues --- 0.05665 0.05777 0.06127 0.06593 0.07351 Eigenvalues --- 0.08222 0.08547 0.09236 0.10094 0.12532 Eigenvalues --- 0.13085 0.14155 0.15808 0.15881 0.15968 Eigenvalues --- 0.16000 0.16002 0.16007 0.16029 0.16086 Eigenvalues --- 0.16566 0.17851 0.19018 0.19802 0.21152 Eigenvalues --- 0.22020 0.22512 0.22839 0.22908 0.23857 Eigenvalues --- 0.23977 0.24205 0.24296 0.24451 0.25002 Eigenvalues --- 0.25154 0.25625 0.25927 0.26585 0.28164 Eigenvalues --- 0.28921 0.29978 0.31145 0.32012 0.32553 Eigenvalues --- 0.33297 0.33810 0.34374 0.35006 0.35116 Eigenvalues --- 0.35255 0.35277 0.35372 0.35414 0.35467 Eigenvalues --- 0.35488 0.35606 0.35640 0.35810 0.35835 Eigenvalues --- 0.35985 0.36388 0.36674 0.40480 0.42297 Eigenvalues --- 0.42765 0.43489 0.44083 0.46000 0.46247 Eigenvalues --- 0.46888 0.48046 0.48233 0.48977 0.49452 Eigenvalues --- 0.50080 0.51548 0.51952 0.52317 0.53066 Eigenvalues --- 0.54711 0.56245 0.56625 0.58722 0.61189 Eigenvalues --- 0.65234 0.67629 1.33260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.11224393D-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= 7.69235566D-04 Quartic linear search produced a step of -0.49228. Iteration 1 RMS(Cart)= 0.00003060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 -0.00000 0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95327 0.00000 -0.00000 -0.00001 -0.00001 2.95327 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79901 0.00000 0.00000 0.00000 0.00000 2.79901 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98243 0.00000 0.00000 0.00000 0.00001 2.98244 R26 2.53943 -0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73768 0.00000 0.00000 0.00000 0.00000 2.73768 R29 2.54351 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 -0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 0.00000 0.00000 -0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64416 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 -0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 -0.00000 0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 -0.00000 0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 -0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 -0.00000 0.00000 -0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 -0.00000 0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 -0.00000 0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 -0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 -0.00000 0.00000 -0.00000 1.79659 A4 1.79565 0.00000 -0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 -0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28107 -0.00000 -0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 -0.00000 0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 -0.00000 0.00000 1.99863 A10 2.15877 -0.00000 -0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 0.00000 -0.00000 0.00000 0.00000 2.12579 A12 1.92665 0.00000 0.00000 -0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 -0.00000 -0.00000 0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 -0.00000 0.00000 -0.00000 1.90143 A18 1.95976 -0.00000 -0.00000 -0.00000 -0.00000 1.95976 A19 1.87488 0.00000 0.00000 0.00000 0.00001 1.87489 A20 1.90651 0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 -0.00000 0.00000 -0.00000 2.12810 A25 2.10669 -0.00000 -0.00000 -0.00000 -0.00000 2.10668 A26 2.03504 -0.00000 0.00000 0.00000 0.00001 2.03505 A27 2.15078 0.00000 0.00000 0.00000 0.00001 2.15078 A28 1.94326 -0.00000 -0.00000 -0.00000 -0.00000 1.94326 A29 2.08161 0.00000 0.00000 -0.00000 -0.00000 2.08161 A30 2.10305 -0.00000 -0.00000 -0.00000 -0.00001 2.10304 A31 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A32 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A33 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A34 2.10896 -0.00000 -0.00000 -0.00000 -0.00000 2.10896 A35 2.07294 0.00000 0.00000 -0.00000 -0.00000 2.07294 A36 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A37 2.02557 0.00000 -0.00000 -0.00000 -0.00000 2.02557 A38 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 A39 2.17560 -0.00000 0.00000 -0.00000 0.00000 2.17560 A40 2.14205 -0.00000 0.00000 0.00000 0.00000 2.14205 A41 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 A42 2.11905 -0.00000 -0.00000 0.00000 -0.00000 2.11905 A43 2.09841 0.00000 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2.10898 A62 2.10098 -0.00000 -0.00000 -0.00000 -0.00000 2.10098 A63 2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 A64 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A65 2.09948 0.00000 0.00000 -0.00000 0.00000 2.09948 A66 2.09291 -0.00000 -0.00000 -0.00000 -0.00000 2.09291 A67 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 -0.00000 0.00000 -0.00000 0.00000 2.09607 A70 2.09108 0.00000 -0.00000 0.00000 0.00000 2.09108 A71 2.09250 -0.00000 -0.00000 -0.00000 -0.00000 2.09250 A72 2.09961 0.00000 0.00000 -0.00000 0.00000 2.09961 A73 2.10863 0.00000 0.00000 -0.00000 0.00000 2.10863 A74 2.07542 -0.00000 -0.00000 0.00000 -0.00000 2.07541 A75 2.09914 -0.00000 0.00000 -0.00000 0.00000 2.09914 A76 3.14122 -0.00000 -0.00000 -0.00000 -0.00001 3.14121 A77 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.01023 -0.00000 -0.00000 -0.00000 -0.00000 0.01023 D2 3.12739 -0.00000 0.00000 -0.00000 -0.00000 3.12738 D3 -0.00897 0.00000 -0.00000 0.00000 0.00000 -0.00897 D4 3.13822 0.00000 -0.00000 0.00000 -0.00000 3.13822 D5 -0.81039 -0.00000 0.00000 -0.00002 -0.00002 -0.81041 D6 1.74227 0.00000 0.00000 -0.00002 -0.00002 1.74226 D7 2.96361 0.00000 0.00000 -0.00001 -0.00001 2.96360 D8 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D9 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D10 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D11 -3.12906 0.00000 0.00000 0.00000 0.00000 -3.12906 D12 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D13 3.12705 -0.00000 -0.00000 0.00001 0.00000 3.12705 D14 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D15 -3.13706 -0.00000 -0.00000 0.00000 0.00000 -3.13706 D16 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00572 D17 3.13175 -0.00000 0.00000 -0.00000 -0.00000 3.13175 D18 -3.13026 0.00000 0.00000 -0.00001 -0.00001 -3.13027 D19 0.00721 -0.00000 0.00000 -0.00001 -0.00001 0.00720 D20 -0.87587 -0.00000 0.00000 0.00002 0.00002 -0.87584 D21 -3.03021 0.00000 0.00000 0.00003 0.00003 -3.03018 D22 1.18212 0.00000 0.00000 0.00003 0.00003 1.18215 D23 2.24713 -0.00000 -0.00000 0.00003 0.00003 2.24717 D24 0.09279 0.00000 0.00000 0.00004 0.00004 0.09283 D25 -1.97806 0.00000 0.00000 0.00004 0.00004 -1.97802 D26 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12713 0.00000 0.00000 0.00000 0.00000 -3.12713 D28 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00131 D29 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D30 1.14516 0.00000 -0.00000 0.00001 0.00001 1.14517 D31 -1.36188 0.00000 -0.00000 0.00001 0.00000 -1.36188 D32 -2.66996 0.00000 -0.00000 0.00000 0.00000 -2.66996 D33 -3.02542 0.00000 -0.00000 0.00001 0.00000 -3.02542 D34 0.75072 -0.00000 -0.00001 0.00000 -0.00000 0.75072 D35 -0.55736 0.00000 -0.00000 0.00000 -0.00000 -0.55736 D36 -0.92897 0.00000 -0.00000 0.00001 0.00000 -0.92897 D37 2.84717 -0.00000 -0.00000 0.00000 -0.00000 2.84717 D38 1.53909 0.00000 -0.00000 0.00000 -0.00000 1.53909 D39 -0.04211 -0.00000 0.00000 0.00000 0.00000 -0.04210 D40 -2.56497 -0.00000 -0.00000 -0.00001 -0.00001 -2.56498 D41 2.45231 0.00000 0.00000 0.00000 0.00001 2.45231 D42 -0.07056 -0.00000 -0.00000 -0.00001 -0.00001 -0.07057 D43 0.09847 -0.00000 -0.00000 -0.00000 -0.00000 0.09847 D44 2.66864 -0.00000 0.00000 -0.00000 0.00000 2.66864 D45 -2.35732 0.00000 -0.00000 0.00000 0.00000 -2.35732 D46 0.21285 0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86654 -0.00000 -0.00002 -0.00002 -0.00004 -2.86658 D48 0.28906 -0.00000 -0.00002 -0.00002 -0.00003 0.28902 D49 -0.27282 -0.00000 -0.00001 -0.00001 -0.00002 -0.27284 D50 2.88278 -0.00000 -0.00001 -0.00001 -0.00002 2.88276 D51 2.30178 -0.00000 -0.00002 -0.00002 -0.00004 2.30174 D52 -0.82581 -0.00000 -0.00002 -0.00002 -0.00004 -0.82584 D53 0.05890 0.00000 0.00002 0.00002 0.00005 0.05894 D54 3.05687 0.00000 0.00002 0.00002 0.00004 3.05691 D55 -2.49218 0.00000 0.00002 0.00001 0.00003 -2.49215 D56 0.50580 0.00000 0.00001 0.00001 0.00002 0.50582 D57 1.22432 0.00000 0.00002 0.00002 0.00005 1.22437 D58 -2.06089 0.00000 0.00002 0.00002 0.00004 -2.06085 D59 -0.20590 -0.00000 0.00000 0.00001 0.00001 -0.20589 D60 -2.56109 0.00000 0.00001 0.00001 0.00001 -2.56108 D61 2.31624 -0.00000 -0.00001 -0.00000 -0.00001 2.31623 D62 -0.03895 -0.00000 -0.00000 -0.00001 -0.00001 -0.03896 D63 3.13520 0.00000 0.00000 0.00000 0.00001 3.13520 D64 -0.20197 0.00000 0.00000 0.00001 0.00001 -0.20196 D65 -0.02055 0.00000 0.00000 -0.00000 0.00000 -0.02055 D66 2.92547 0.00000 0.00000 0.00000 0.00001 2.92548 D67 -2.83983 -0.00000 0.00000 0.00000 0.00000 -2.83983 D68 0.48938 0.00000 0.00000 0.00000 0.00000 0.48938 D69 0.49329 0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46069 0.00000 0.00000 -0.00000 0.00000 -2.46069 D71 -0.26551 0.00000 0.00000 0.00001 0.00001 -0.26550 D72 2.67513 0.00000 -0.00000 0.00000 0.00000 2.67514 D73 2.74841 -0.00000 -0.00001 -0.00001 -0.00002 2.74839 D74 -0.24433 -0.00000 -0.00001 -0.00001 -0.00002 -0.24434 D75 -0.10655 -0.00000 -0.00001 -0.00001 -0.00002 -0.10658 D76 3.00920 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-0.00000 0.00000 -0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D96 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D103 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D105 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 D108 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.161401D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704814 5.287704 7.303597 2 9 0 -1.133235 7.890919 3.766115 3 9 0 3.822578 9.715664 3.919596 4 8 0 3.136774 5.682794 4.877094 5 1 0 3.383851 5.429999 3.961540 6 7 0 5.344250 7.383689 0.976046 7 7 0 4.519317 5.987278 2.532656 8 7 0 5.005884 7.108944 3.116846 9 7 0 2.010125 7.549710 8.469476 10 7 0 -0.422599 9.362526 15.450278 11 6 0 4.742446 6.202960 1.250428 12 6 0 5.487717 7.927079 2.170925 13 6 0 4.928921 7.269566 4.559364 14 6 0 3.522456 6.995629 5.054914 15 6 0 2.376006 8.048007 4.911733 16 6 0 1.037590 7.525803 4.551423 17 6 0 0.081566 8.356558 4.102332 18 6 0 0.274778 9.788452 4.207882 19 6 0 1.550867 10.215977 4.186935 20 6 0 2.585939 9.400610 4.372443 21 6 0 3.025133 7.624235 6.286463 22 6 0 2.275305 6.935005 7.356409 23 6 0 1.066995 5.490192 8.883098 24 6 0 1.322294 6.746503 9.352211 25 6 0 0.939917 7.292740 10.667434 26 6 0 0.257108 6.517405 11.611077 27 6 0 -0.095505 7.044568 12.840462 28 6 0 0.233015 8.368270 13.148866 29 6 0 0.915263 9.152616 12.215214 30 6 0 1.262896 8.615107 10.987779 31 6 0 -0.129860 8.918746 14.422292 32 1 0 4.461216 5.483706 0.494686 33 1 0 5.921492 8.890511 2.393967 34 1 0 0.833432 6.470107 4.665995 35 1 0 -0.580741 10.406694 4.473319 36 1 0 3.628609 8.430197 6.690204 37 1 0 0.550521 4.677654 9.371322 38 1 0 -0.004260 5.489164 11.389766 39 1 0 -0.624263 6.436089 13.564824 40 1 0 1.169631 10.178654 12.454661 41 1 0 1.791190 9.216185 10.258708 42 1 0 5.264829 8.271451 4.807244 43 1 0 5.590742 6.540330 5.033380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229247 0.000000 3 F 5.961813 5.283308 0.000000 4 O 2.845087 4.933869 4.201330 0.000000 5 H 3.742827 5.147658 4.308268 0.981423 0.000000 6 N 7.594508 7.071039 4.051924 4.794182 4.071025 7 N 5.583253 6.090700 4.038554 2.738710 1.908286 8 N 5.634080 6.222686 2.973149 2.936997 2.482611 9 N 2.563038 5.667340 5.355161 4.202371 5.167377 10 N 9.354062 11.797894 12.292391 11.747416 12.725759 11 C 6.834161 6.610712 4.506629 4.000183 3.129438 12 C 6.900795 6.810502 3.004925 4.229314 3.723971 13 C 4.674768 6.145329 2.759836 2.414662 2.475610 14 C 3.358185 4.913045 2.962704 1.379821 1.914647 15 C 3.713594 3.694847 2.420328 2.484794 2.961855 16 C 3.609533 2.337200 3.598730 2.812351 3.200827 17 C 4.722382 1.343727 3.984437 4.133228 4.414710 18 C 5.646697 2.403808 3.560238 5.049287 5.359397 19 C 5.833109 3.575946 2.341464 4.851925 5.129934 20 C 5.126796 4.059441 1.354107 3.792130 4.070781 21 C 2.870049 4.869836 3.257615 2.401662 3.216927 22 C 1.744089 5.042036 4.683781 2.908120 3.875442 23 C 1.715412 6.065312 7.077020 4.513219 5.439961 24 C 2.543863 6.208364 6.676874 4.944744 5.919674 25 C 3.990067 7.230766 7.727459 6.398918 7.376424 26 C 4.707696 8.084740 9.060923 7.371267 8.335129 27 C 6.081496 9.172621 10.102870 8.701568 9.672022 28 C 6.769287 9.493710 9.993991 9.168741 10.147323 29 C 6.299596 8.784958 8.808335 8.415626 9.384824 30 C 4.983984 7.643188 7.597527 7.032094 8.000712 31 C 8.199165 10.752549 11.250043 10.594956 11.573455 32 H 7.348295 6.913379 5.481545 4.582498 3.630796 33 H 7.407095 7.256111 2.722841 4.920368 4.568594 34 H 3.018994 2.587715 4.475014 2.443319 2.843012 35 H 6.279991 2.671051 4.491476 6.024798 6.383369 36 H 3.735304 5.613936 3.060444 3.328287 4.062844 37 H 2.445412 6.676710 8.112288 5.281770 6.153009 38 H 4.433768 8.072364 9.397416 7.233151 8.164639 39 H 6.778374 9.919187 11.115774 9.496815 10.454676 40 H 7.123291 9.275115 8.949851 9.027842 9.979258 41 H 4.916615 7.243090 6.675354 6.577022 7.518384 42 H 5.273350 6.493379 2.225704 3.351812 3.511003 43 H 4.671552 6.974376 3.801272 2.604180 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355049 0.000000 9 N 8.203381 6.631974 6.149756 0.000000 10 N 15.705915 14.236566 13.662380 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436849 12 C 1.320452 2.198062 1.340251 7.204706 14.605943 13 C 3.609113 2.433020 1.453472 4.887415 12.313865 14 C 4.484048 2.893491 2.443257 3.775366 11.367905 15 C 4.974076 3.807939 3.319596 3.611053 10.982763 16 C 5.599182 4.308701 4.240181 4.037021 11.148577 17 C 6.198063 5.269821 5.174615 4.841725 11.403598 18 C 6.475122 5.938975 5.545583 5.117087 11.272055 19 C 5.720264 5.424964 4.768217 5.065576 11.466728 20 C 4.817859 4.332851 3.561515 4.532447 11.479164 21 C 5.799716 4.359276 3.772979 2.408598 9.944045 22 C 7.094278 5.403922 5.045811 1.298885 8.870303 23 C 9.187041 7.245257 7.168324 2.302649 7.767994 24 C 9.313554 7.569923 7.251206 1.377489 6.861097 25 C 10.645630 8.982815 8.577719 2.458129 5.386656 26 C 11.820886 10.043167 9.749500 3.742777 4.826612 27 C 13.056428 11.343074 10.980757 4.877947 3.505861 28 C 13.239021 11.693820 11.180680 5.071967 2.591308 29 C 12.209174 10.805577 10.182832 4.218836 3.507076 30 C 10.881574 9.433922 8.844777 2.834655 4.828398 31 C 14.598761 13.098542 12.548481 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203908 33 H 2.148074 3.227087 2.129524 7.349038 14.523690 34 H 5.898969 4.286025 4.496368 4.125121 11.235857 35 H 7.514985 7.021966 6.627636 5.553757 11.027644 36 H 6.057244 4.903715 4.051109 2.561358 9.696413 37 H 10.039080 8.014600 8.054806 3.345516 7.736195 38 H 11.859231 9.957875 9.806449 4.102644 5.627229 39 H 13.964184 12.180582 11.887453 5.843177 3.487068 40 H 12.529880 11.279815 10.551529 4.847625 3.489267 41 H 10.106933 8.806839 8.110544 2.454877 5.645767 42 H 3.933511 3.308623 2.067830 4.952368 12.116578 43 H 4.151382 2.776227 2.082903 5.064231 12.354629 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539530 0.000000 14 C 4.073182 3.612096 1.516165 0.000000 15 C 4.733856 4.148421 2.692120 1.562801 0.000000 16 C 5.135410 5.062748 3.899766 2.590202 1.481175 17 C 5.873257 5.756844 4.988716 3.820899 2.452507 18 C 6.446886 5.898189 5.303713 4.366318 2.817750 19 C 5.908769 4.980174 4.497921 3.874428 2.430284 20 C 4.962102 3.929158 3.172672 2.669600 1.471204 21 C 5.507344 4.805589 2.594816 1.469418 1.578237 22 C 6.626136 6.180052 3.870022 2.618385 2.688002 23 C 8.501449 8.398480 6.064266 4.790681 4.901802 24 C 8.810890 8.385426 6.021025 4.834206 4.745742 25 C 10.214052 9.657926 7.295287 6.185319 5.980040 26 C 11.294254 10.884067 8.492246 7.339923 7.191222 27 C 12.587413 12.074361 9.688760 8.585267 8.365405 28 C 12.907221 12.178740 9.850798 8.844016 8.517355 29 C 11.982250 11.103918 8.846884 7.919592 7.529592 30 C 10.617991 9.800990 7.521618 6.551886 6.203140 31 C 14.304295 13.514309 11.206623 10.236482 9.873615 32 H 1.080538 3.135850 4.464264 4.895187 5.516706 33 H 3.149723 1.079865 2.881250 4.052973 4.429383 34 H 5.197870 5.478184 4.174151 2.767360 2.220290 35 H 7.509642 6.948071 6.340769 5.367480 3.807619 36 H 5.982673 4.912564 2.752881 2.177941 2.208629 37 H 9.265404 9.315598 7.003095 5.730339 5.880443 38 H 11.218151 11.004193 8.611649 7.405236 7.360588 39 H 13.435039 13.015386 10.612768 9.482981 9.299240 40 H 12.413943 11.378518 9.215789 8.391883 7.930369 41 H 9.946786 8.985451 6.790965 5.916724 5.504252 42 H 4.147587 2.668041 1.085381 2.173689 2.899335 43 H 3.891549 3.182347 1.092924 2.117916 3.552804 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448720 0.000000 19 C 2.762851 2.371380 1.345965 0.000000 20 C 2.438098 2.726700 2.349249 1.330643 0.000000 21 C 2.640148 3.737823 4.070478 3.646726 2.647994 22 C 3.122327 4.174006 4.696540 4.619000 3.883266 23 C 4.786228 5.660640 6.400023 6.679905 6.159916 24 C 4.871954 5.629646 6.067526 6.226522 5.782662 25 C 6.121230 6.705896 6.956781 7.135506 6.839548 26 C 7.173892 7.732694 8.093662 8.394709 8.132291 27 C 8.379956 8.837850 9.065730 9.362260 9.189583 28 C 8.676008 9.047809 9.053168 9.244835 9.144812 29 C 7.835507 8.194364 8.058032 8.123299 8.022575 30 C 6.531771 6.990835 6.951268 6.992653 6.791917 31 C 10.036797 10.337424 10.259352 10.453239 10.421479 32 H 5.687573 6.360010 7.060094 6.670624 5.822009 33 H 5.510857 6.108057 5.998497 4.906522 3.911583 34 H 1.081342 2.107538 3.396082 3.843924 3.427141 35 H 3.305243 2.186170 1.088390 2.159199 3.324191 36 H 3.479323 4.391357 4.388048 3.711116 2.720456 37 H 5.619663 6.443331 7.270310 7.651901 7.172031 38 H 7.210845 7.831731 8.375034 8.754539 8.441052 39 H 9.229877 9.681175 9.979929 10.342318 10.178097 40 H 8.337639 8.617733 8.304360 8.276596 8.242180 41 H 5.999867 6.446917 6.264143 6.158228 5.942538 42 H 4.300114 5.231669 5.249870 4.237862 2.939473 43 H 4.683443 5.875080 6.284204 5.526974 4.200819 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889853 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863221 3.588053 2.539525 1.474584 0.000000 26 C 6.102339 4.727548 3.025385 2.507903 1.399226 27 C 7.282122 5.975582 4.407746 3.777153 2.419863 28 C 7.445944 6.306961 5.213026 4.269806 2.795349 29 C 6.475923 5.511396 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339470 7.346273 9.049101 9.481732 10.915904 33 H 5.014367 6.460999 8.788466 8.612001 9.788729 34 H 2.959980 3.087630 4.335752 4.719747 6.058493 35 H 4.902234 5.340584 6.806848 6.389220 7.097617 36 H 1.084787 2.123878 4.473732 3.903869 4.933683 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870286 5.066916 4.650972 3.402261 40 H 6.929257 6.142959 5.894767 4.629056 3.402271 41 H 4.453723 3.723102 4.037299 2.672251 2.142747 42 H 2.761017 4.149889 6.478410 6.206914 7.348780 43 H 3.054082 4.067476 6.032198 6.075728 7.344309 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398294 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408415 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929678 13.252101 13.650153 12.783014 11.407889 33 H 11.075739 12.195943 12.177822 11.026691 9.779160 34 H 6.969114 8.247111 8.713359 8.012069 6.689576 35 H 8.171668 9.030417 8.948882 7.984214 7.003354 36 H 6.264246 7.322204 7.297137 6.197569 4.909169 37 H 2.913293 4.249066 5.290680 5.314700 4.315548 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386107 3.865358 3.391148 2.144575 1.082559 42 H 8.628215 9.735041 9.742237 8.635577 7.371064 43 H 8.468428 9.671515 9.894833 8.958955 7.647864 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464779 4.164852 0.000000 34 H 10.104905 5.615480 6.075262 0.000000 35 H 10.069725 8.092383 6.992964 4.187329 0.000000 36 H 8.611037 6.910824 4.891508 3.968927 5.151674 37 H 6.630391 9.733341 9.761095 5.043117 7.621817 38 H 4.579740 11.774688 11.296375 6.846392 8.505978 39 H 2.672690 14.056943 13.177979 9.017494 9.920840 40 H 2.673502 13.263411 11.200762 8.633057 8.174205 41 H 4.595034 10.788724 8.889297 6.303704 6.365068 42 H 11.044040 5.197640 2.576499 4.785610 6.232291 43 H 11.248726 4.795000 3.549542 4.771991 7.304084 36 37 38 39 40 36 H 0.000000 37 H 5.544781 0.000000 38 H 6.628219 2.245094 0.000000 39 H 8.326091 4.696559 2.451927 0.000000 40 H 6.506354 6.336504 4.950084 4.296197 0.000000 41 H 4.090001 4.788004 4.288778 4.949116 2.476872 42 H 2.499591 7.481369 8.878852 10.711917 8.882064 43 H 3.188516 6.905877 8.533033 10.555695 9.373316 41 42 43 41 H 0.000000 42 H 6.532775 0.000000 43 H 6.992915 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193387 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8025813315 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000026 -0.000013 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= -0.000044 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2668 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2235 2143. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 4 cycles NFock= 4 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 -0.000001011 0.000000295 -0.000000339 2 9 0.000000623 0.000001995 -0.000000397 3 9 0.000001273 -0.000000399 0.000000533 4 8 -0.000000767 -0.000000164 -0.000000116 5 1 -0.000000495 -0.000000187 -0.000000317 6 7 0.000000542 -0.000000510 0.000000491 7 7 -0.000000092 -0.000000422 0.000000108 8 7 0.000000307 -0.000000666 0.000000286 9 7 -0.000000098 -0.000000250 -0.000000089 10 7 -0.000000529 0.000000173 0.000000563 11 6 0.000000221 -0.000000313 0.000000107 12 6 0.000000806 -0.000000569 0.000000454 13 6 0.000000356 -0.000000862 0.000000265 14 6 0.000000087 -0.000000222 0.000000155 15 6 0.000000622 0.000000187 -0.000000025 16 6 0.000000317 0.000000758 -0.000000045 17 6 0.000000473 0.000001443 -0.000000151 18 6 0.000001266 0.000001170 0.000000033 19 6 0.000001623 0.000000528 0.000000413 20 6 0.000001239 0.000000424 0.000000287 21 6 -0.000000032 -0.000000202 0.000000246 22 6 -0.000000264 0.000000032 -0.000000157 23 6 -0.000001383 0.000000064 -0.000000339 24 6 -0.000000688 -0.000000132 -0.000000270 25 6 -0.000000719 -0.000000148 -0.000000197 26 6 -0.000001102 0.000000028 -0.000000203 27 6 -0.000001059 -0.000000158 -0.000000618 28 6 -0.000000399 -0.000000017 -0.000000279 29 6 0.000000085 -0.000000332 -0.000000149 30 6 -0.000000140 0.000000108 0.000000127 31 6 -0.000000328 -0.000000519 -0.000000588 32 1 -0.000000055 0.000000007 0.000000004 33 1 0.000001165 -0.000000928 0.000000668 34 1 -0.000000142 0.000000893 -0.000000392 35 1 0.000001516 0.000001607 0.000000078 36 1 0.000000380 -0.000000640 0.000000262 37 1 -0.000001633 0.000000349 -0.000000674 38 1 -0.000001526 0.000000310 -0.000000578 39 1 -0.000001439 0.000000166 -0.000000561 40 1 0.000000436 -0.000000383 0.000000263 41 1 0.000000270 -0.000000376 0.000000298 42 1 0.000000609 -0.000001020 0.000000491 43 1 -0.000000315 -0.000001121 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001995 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000743 RMS 0.000000093 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 29 30 31 DE= -6.50D-11 DEPred=-1.16D-10 R= 5.60D-01 Trust test= 5.60D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00059 0.00282 0.00420 0.00581 0.01042 Eigenvalues --- 0.01259 0.01496 0.01570 0.01653 0.01805 Eigenvalues --- 0.01880 0.01923 0.01963 0.02073 0.02102 Eigenvalues --- 0.02119 0.02170 0.02177 0.02206 0.02213 Eigenvalues --- 0.02233 0.02239 0.02254 0.02276 0.02394 Eigenvalues --- 0.02457 0.02462 0.02540 0.02574 0.02598 Eigenvalues --- 0.02893 0.03667 0.04241 0.05214 0.05623 Eigenvalues --- 0.05708 0.05785 0.06169 0.06584 0.07408 Eigenvalues --- 0.08342 0.08561 0.09213 0.10134 0.12606 Eigenvalues --- 0.13166 0.13841 0.15777 0.15880 0.15965 Eigenvalues --- 0.16000 0.16002 0.16009 0.16019 0.16099 Eigenvalues --- 0.16580 0.17638 0.19066 0.19730 0.21095 Eigenvalues --- 0.22023 0.22503 0.22799 0.22894 0.23871 Eigenvalues --- 0.23973 0.24236 0.24300 0.24509 0.24995 Eigenvalues --- 0.25099 0.25658 0.25907 0.26623 0.28154 Eigenvalues --- 0.29366 0.29892 0.31461 0.32132 0.32567 Eigenvalues --- 0.33292 0.33822 0.34409 0.35002 0.35070 Eigenvalues --- 0.35132 0.35266 0.35370 0.35418 0.35472 Eigenvalues --- 0.35499 0.35605 0.35672 0.35699 0.35844 Eigenvalues --- 0.35988 0.36284 0.36444 0.40363 0.42280 Eigenvalues --- 0.42765 0.43675 0.44484 0.46015 0.46283 Eigenvalues --- 0.46864 0.48041 0.48255 0.49169 0.49617 Eigenvalues --- 0.50523 0.51515 0.52187 0.52645 0.53109 Eigenvalues --- 0.55104 0.56299 0.56707 0.58772 0.61018 Eigenvalues --- 0.65315 0.66804 1.32117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.44357362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.90742257D-04 Quartic linear search produced a step of -0.14389. Iteration 1 RMS(Cart)= 0.00001416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 0.00000 0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 -0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 -0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R21 2.95327 -0.00000 0.00000 -0.00000 -0.00000 2.95327 R22 2.77680 0.00000 -0.00000 0.00000 0.00000 2.77680 R23 2.79901 0.00000 -0.00000 0.00000 0.00000 2.79901 R24 2.78017 -0.00000 -0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 -0.00000 0.00000 -0.00000 2.98243 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73768 -0.00000 -0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 -0.00000 0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 -0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 -0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 -0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 -0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 -0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 -0.00000 0.00000 0.00000 1.90722 A6 2.09478 -0.00000 -0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 -0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 -0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 -0.00000 -0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 -0.00000 0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 -0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 -0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 -0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 0.00000 0.00000 -0.00000 0.00000 2.10668 A26 2.03505 0.00000 -0.00000 0.00000 0.00000 2.03505 A27 2.15078 -0.00000 -0.00000 0.00000 0.00000 2.15078 A28 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A29 2.08161 -0.00000 0.00000 -0.00000 0.00000 2.08161 A30 2.10304 0.00000 0.00000 -0.00000 -0.00000 2.10304 A31 2.10157 -0.00000 0.00000 -0.00000 0.00000 2.10157 A32 2.08177 -0.00000 -0.00000 -0.00000 -0.00000 2.08177 A33 2.09976 0.00000 -0.00000 0.00000 0.00000 2.09976 A34 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A35 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A36 2.08495 -0.00000 -0.00000 -0.00000 -0.00000 2.08495 A37 2.02557 -0.00000 0.00000 -0.00000 -0.00000 2.02556 A38 2.06505 0.00000 -0.00000 0.00000 0.00000 2.06505 A39 2.17560 0.00000 -0.00000 0.00000 0.00000 2.17560 A40 2.14205 0.00000 -0.00000 0.00000 0.00000 2.14205 A41 2.05648 -0.00000 -0.00000 0.00000 0.00000 2.05648 A42 2.11905 0.00000 0.00000 0.00000 0.00000 2.11906 A43 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A44 2.18862 0.00000 -0.00000 0.00000 0.00000 2.18862 A45 2.02805 -0.00000 -0.00000 0.00000 -0.00000 2.02805 A46 2.15008 -0.00000 -0.00000 0.00000 0.00000 2.15008 A47 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93212 A48 1.93849 0.00000 0.00000 -0.00000 -0.00000 1.93849 A49 1.98905 -0.00000 -0.00000 -0.00000 -0.00000 1.98904 A50 2.19543 -0.00000 -0.00000 0.00000 -0.00000 2.19543 A51 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A52 1.93426 -0.00000 -0.00000 -0.00000 -0.00000 1.93426 A53 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A54 2.24818 0.00000 0.00000 0.00000 0.00000 2.24818 A55 1.99302 0.00000 0.00000 0.00000 0.00000 1.99302 A56 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A57 2.21294 -0.00000 -0.00000 -0.00000 -0.00000 2.21294 A58 2.12092 -0.00000 -0.00000 -0.00000 -0.00000 2.12092 A59 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A60 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A61 2.10898 -0.00000 -0.00000 -0.00000 -0.00000 2.10898 A62 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A63 2.07323 -0.00000 -0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 -0.00000 -0.00000 -0.00000 -0.00000 2.09948 A66 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A68 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A69 2.09607 -0.00000 -0.00000 -0.00000 -0.00000 2.09607 A70 2.09108 -0.00000 -0.00000 -0.00000 -0.00000 2.09108 A71 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09961 -0.00000 -0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 -0.00000 -0.00000 -0.00000 -0.00000 2.10863 A74 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A75 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A76 3.14121 0.00000 0.00000 0.00000 0.00000 3.14122 A77 3.14197 -0.00000 -0.00000 -0.00000 -0.00000 3.14197 D1 0.01023 0.00000 0.00000 0.00000 0.00000 0.01023 D2 3.12738 0.00000 0.00000 0.00001 0.00001 3.12739 D3 -0.00897 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-0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D105 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14138 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.471103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704793 5.287716 7.303586 2 9 0 -1.133235 7.890927 3.766110 3 9 0 3.822579 9.715668 3.919591 4 8 0 3.136773 5.682799 4.877094 5 1 0 3.383864 5.429997 3.961545 6 7 0 5.344238 7.383676 0.976045 7 7 0 4.519346 5.987257 2.532669 8 7 0 5.005890 7.108939 3.116849 9 7 0 2.010129 7.549712 8.469478 10 7 0 -0.422589 9.362518 15.450285 11 6 0 4.742463 6.202936 1.250439 12 6 0 5.487697 7.927079 2.170920 13 6 0 4.928923 7.269571 4.559366 14 6 0 3.522456 6.995634 5.054913 15 6 0 2.376007 8.048012 4.911730 16 6 0 1.037591 7.525808 4.551418 17 6 0 0.081566 8.356565 4.102329 18 6 0 0.274778 9.788458 4.207883 19 6 0 1.550868 10.215982 4.186935 20 6 0 2.585941 9.400615 4.372441 21 6 0 3.025131 7.624241 6.286462 22 6 0 2.275301 6.935011 7.356407 23 6 0 1.066975 5.490201 8.883087 24 6 0 1.322289 6.746507 9.352209 25 6 0 0.939916 7.292740 10.667434 26 6 0 0.257116 6.517400 11.611079 27 6 0 -0.095496 7.044560 12.840465 28 6 0 0.233020 8.368264 13.148869 29 6 0 0.915261 9.152613 12.215216 30 6 0 1.262891 8.615109 10.987779 31 6 0 -0.129852 8.918736 14.422298 32 1 0 4.461247 5.483669 0.494704 33 1 0 5.921451 8.890523 2.393952 34 1 0 0.833434 6.470112 4.665986 35 1 0 -0.580740 10.406700 4.473324 36 1 0 3.628606 8.430202 6.690203 37 1 0 0.550491 4.677666 9.371306 38 1 0 -0.004248 5.489158 11.389768 39 1 0 -0.624248 6.436078 13.564828 40 1 0 1.169626 10.178652 12.454663 41 1 0 1.791180 9.216189 10.258707 42 1 0 5.264828 8.271458 4.807240 43 1 0 5.590743 6.540339 5.033388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229229 0.000000 3 F 5.961811 5.283306 0.000000 4 O 2.845087 4.933871 4.201330 0.000000 5 H 3.742827 5.147674 4.308272 0.981423 0.000000 6 N 7.594496 7.071027 4.051924 4.794170 4.071012 7 N 5.583253 6.090731 4.038574 2.738709 1.908284 8 N 5.634080 6.222692 2.973156 2.936994 2.482605 9 N 2.563037 5.667348 5.355167 4.202371 5.167378 10 N 9.354062 11.797904 12.292399 11.747415 12.725759 11 C 6.834153 6.610729 4.506645 4.000176 3.129429 12 C 6.900787 6.810483 3.004916 4.229304 3.723960 13 C 4.674773 6.145331 2.759837 2.414663 2.475607 14 C 3.358186 4.913046 2.962704 1.379822 1.914649 15 C 3.713587 3.694847 2.420329 2.484793 2.961862 16 C 3.609521 2.337200 3.598729 2.812350 3.200839 17 C 4.722366 1.343727 3.984436 4.133229 4.414724 18 C 5.646680 2.403808 3.560239 5.049287 5.359410 19 C 5.833095 3.575945 2.341465 4.851923 5.129944 20 C 5.126789 4.059441 1.354107 3.792129 4.070789 21 C 2.870049 4.869836 3.257617 2.401662 3.216929 22 C 1.744089 5.042036 4.683784 2.908120 3.875443 23 C 1.715412 6.065300 7.077021 4.513219 5.439961 24 C 2.543862 6.208364 6.676879 4.944743 5.919674 25 C 3.990067 7.230771 7.727465 6.398917 7.376424 26 C 4.707695 8.084750 9.060929 7.371265 8.335128 27 C 6.081495 9.172631 10.102878 8.701566 9.672021 28 C 6.769286 9.493718 9.993999 9.168739 10.147323 29 C 6.299595 8.784963 8.808344 8.415626 9.384825 30 C 4.983984 7.643190 7.597534 7.032094 8.000714 31 C 8.199164 10.752558 11.250052 10.594954 11.573455 32 H 7.348286 6.913408 5.481565 4.582491 3.630788 33 H 7.407086 7.256074 2.722812 4.920357 4.568582 34 H 3.018984 2.587716 4.475011 2.443318 2.843021 35 H 6.279971 2.671052 4.491476 6.024797 6.383383 36 H 3.735306 5.613935 3.060448 3.328286 4.062845 37 H 2.445413 6.676690 8.112288 5.281770 6.153009 38 H 4.433767 8.072377 9.397422 7.233149 8.164637 39 H 6.778372 9.919200 11.115782 9.496812 10.454674 40 H 7.123290 9.275118 8.949860 9.027842 9.979260 41 H 4.916615 7.243089 6.675362 6.577023 7.518387 42 H 5.273358 6.493378 2.225701 3.351813 3.511001 43 H 4.671559 6.974379 3.801271 2.604184 2.692959 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203377 6.631978 6.149756 0.000000 10 N 15.705914 14.236569 13.662381 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204702 14.605941 13 C 3.609113 2.433019 1.453472 4.887414 12.313863 14 C 4.484042 2.893497 2.443257 3.775366 11.367906 15 C 4.974068 3.807958 3.319600 3.611058 10.982768 16 C 5.599170 4.308724 4.240185 4.037028 11.148584 17 C 6.198055 5.269853 5.174622 4.841730 11.403605 18 C 6.475119 5.939009 5.545592 5.117091 11.272061 19 C 5.720264 5.424995 4.768226 5.065579 11.466734 20 C 4.817857 4.332877 3.561523 4.532451 11.479170 21 C 5.799711 4.359284 3.772981 2.408598 9.944045 22 C 7.094271 5.403926 5.045811 1.298885 8.870303 23 C 9.187031 7.245257 7.168324 2.302650 7.767994 24 C 9.313548 7.569924 7.251206 1.377489 6.861097 25 C 10.645625 8.982817 8.577719 2.458129 5.386656 26 C 11.820879 10.043166 9.749498 3.742777 4.826614 27 C 13.056423 11.343074 10.980756 4.877947 3.505864 28 C 13.239019 11.693823 11.180681 5.071967 2.591308 29 C 12.209174 10.805582 10.182835 4.218836 3.507076 30 C 10.881573 9.433927 8.844780 2.834656 4.828398 31 C 14.598760 13.098545 12.548482 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594972 16.203911 33 H 2.148074 3.227087 2.129524 7.349030 14.523686 34 H 5.898950 4.286040 4.496366 4.125130 11.235868 35 H 7.514984 7.022001 6.627645 5.553758 11.027648 36 H 6.057245 4.903722 4.051112 2.561357 9.696413 37 H 10.039069 8.014599 8.054806 3.345517 7.736195 38 H 11.859221 9.957872 9.806445 4.102644 5.627231 39 H 13.964177 12.180580 11.887450 5.843177 3.487071 40 H 12.529883 11.279822 10.551533 4.847626 3.489265 41 H 10.106935 8.806847 8.110549 2.454878 5.645766 42 H 3.933512 3.308623 2.067830 4.952371 12.116581 43 H 4.151387 2.776218 2.082902 5.064223 12.354619 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539532 0.000000 14 C 4.073182 3.612088 1.516165 0.000000 15 C 4.733865 4.148408 2.692120 1.562801 0.000000 16 C 5.135420 5.062730 3.899767 2.590202 1.481175 17 C 5.873275 5.756827 4.988718 3.820900 2.452508 18 C 6.446911 5.898176 5.303715 4.366319 2.817750 19 C 5.908793 4.980162 4.497921 3.874427 2.430283 20 C 4.962120 3.929147 3.172673 2.669600 1.471204 21 C 5.507347 4.805583 2.594817 1.469419 1.578237 22 C 6.626135 6.180045 3.870022 2.618386 2.688002 23 C 8.501443 8.398473 6.064270 4.790682 4.901799 24 C 8.810887 8.385421 6.021025 4.834206 4.745744 25 C 10.214051 9.657922 7.295287 6.185319 5.980043 26 C 11.294251 10.884061 8.492243 7.339923 7.191227 27 C 12.587410 12.074357 9.688758 8.585266 8.365410 28 C 12.907222 12.178738 9.850797 8.844017 8.517359 29 C 11.982254 11.103917 8.846884 7.919593 7.529596 30 C 10.617994 9.800989 7.521619 6.551888 6.203144 31 C 14.304297 13.514308 11.206622 10.236483 9.873621 32 H 1.080538 3.135850 4.464263 4.895189 5.516720 33 H 3.149724 1.079865 2.881252 4.052961 4.429358 34 H 5.197870 5.478164 4.174150 2.767360 2.220290 35 H 7.509668 6.948058 6.340770 5.367479 3.807619 36 H 5.982678 4.912563 2.752881 2.177941 2.208629 37 H 9.265396 9.315592 7.003100 5.730340 5.880438 38 H 11.218144 11.004185 8.611645 7.405235 7.360592 39 H 13.435034 13.015380 10.612765 9.482981 9.299246 40 H 12.413950 11.378520 9.215790 8.391884 7.930374 41 H 9.946792 8.985452 6.790968 5.916727 5.504255 42 H 4.147588 2.668042 1.085381 2.173690 2.899334 43 H 3.891546 3.182356 1.092924 2.117916 3.552803 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349249 1.330643 0.000000 21 C 2.640148 3.737822 4.070475 3.646722 2.647993 22 C 3.122328 4.174004 4.696537 4.618996 3.883266 23 C 4.786222 5.660629 6.400010 6.679895 6.159913 24 C 4.871956 5.629646 6.067523 6.226520 5.782663 25 C 6.121234 6.705899 6.956782 7.135508 6.839552 26 C 7.173900 7.732701 8.093667 8.394713 8.132296 27 C 8.379964 8.837858 9.065736 9.362266 9.189589 28 C 8.676015 9.047815 9.053173 9.244839 9.144817 29 C 7.835512 8.194368 8.058033 8.123302 8.022580 30 C 6.531775 6.990836 6.951267 6.992653 6.791920 31 C 10.036804 10.337431 10.259357 10.453244 10.421486 32 H 5.687590 6.360039 7.060130 6.670657 5.822034 33 H 5.510826 6.108021 5.998462 4.906488 3.911552 34 H 1.081342 2.107538 3.396082 3.843922 3.427141 35 H 3.305243 2.186170 1.088390 2.159200 3.324192 36 H 3.479323 4.391356 4.388044 3.711112 2.720455 37 H 5.619653 6.443314 7.270292 7.651888 7.172026 38 H 7.210853 7.831740 8.375041 8.754545 8.441058 39 H 9.229886 9.681184 9.979936 10.342325 10.178103 40 H 8.337644 8.617735 8.304360 8.276598 8.242185 41 H 5.999869 6.446915 6.264139 6.158226 5.942540 42 H 4.300113 5.231668 5.249868 4.237859 2.939470 43 H 4.683444 5.875082 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346272 9.049094 9.481730 10.915904 33 H 5.014357 6.460990 8.788459 8.611994 9.788724 34 H 2.959982 3.087633 4.335748 4.719752 6.058501 35 H 4.902230 5.340577 6.806831 6.389214 7.097615 36 H 1.084787 2.123878 4.473735 3.903870 4.933684 37 H 4.931776 3.482872 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761020 4.149893 6.478418 6.206918 7.348784 43 H 3.054080 4.067473 6.032202 6.075724 7.344302 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252099 13.650154 12.783019 11.407893 33 H 11.075732 12.195937 12.177818 11.026688 9.779157 34 H 6.969125 8.247122 8.713369 8.012077 6.689583 35 H 8.171671 9.030422 8.948884 7.984212 7.003349 36 H 6.264246 7.322203 7.297137 6.197570 4.909170 37 H 2.913292 4.249065 5.290679 5.314699 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401634 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628217 9.735043 9.742241 8.635582 7.371069 43 H 8.468419 9.671505 9.894824 8.958948 7.647859 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464776 4.164852 0.000000 34 H 10.104915 5.615487 6.075232 0.000000 35 H 10.069728 8.092421 6.992930 4.187330 0.000000 36 H 8.611037 6.910829 4.891504 3.968929 5.151669 37 H 6.630389 9.733331 9.761088 5.043110 7.621794 38 H 4.579740 11.774681 11.296367 6.846403 8.505984 39 H 2.672691 14.056938 13.177973 9.017505 9.920847 40 H 2.673503 13.263419 11.200761 8.633064 8.174201 41 H 4.595034 10.788731 8.889295 6.303709 6.365059 42 H 11.044043 5.197641 2.576500 4.785609 6.232289 43 H 11.248716 4.794994 3.549557 4.771992 7.304083 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628218 2.245093 0.000000 39 H 8.326090 4.696558 2.451927 0.000000 40 H 6.506356 6.336503 4.950084 4.296198 0.000000 41 H 4.090004 4.788004 4.288779 4.949116 2.476871 42 H 2.499595 7.481378 8.878853 10.711919 8.882070 43 H 3.188511 6.905884 8.533023 10.555684 9.373310 41 42 43 41 H 0.000000 42 H 6.532782 0.000000 43 H 6.992912 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193385 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8025229129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000024 0.000016 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2033 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1941 33. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001070 -0.000000010 -0.000000448 2 9 0.000000486 0.000001884 -0.000000397 3 9 0.000001353 -0.000000211 0.000000485 4 8 -0.000000460 -0.000000066 -0.000000171 5 1 -0.000000578 -0.000000019 -0.000000057 6 7 0.000000857 -0.000000414 0.000000343 7 7 -0.000000245 -0.000000305 0.000000058 8 7 0.000000290 -0.000000546 0.000000185 9 7 -0.000000374 -0.000000173 0.000000041 10 7 -0.000000226 -0.000000496 -0.000000667 11 6 0.000000039 -0.000000271 0.000000161 12 6 0.000000893 -0.000000885 0.000000655 13 6 0.000000125 -0.000000869 0.000000399 14 6 -0.000000182 -0.000000563 0.000000047 15 6 0.000000577 0.000000275 -0.000000140 16 6 0.000000165 0.000000874 -0.000000181 17 6 0.000000883 0.000001410 -0.000000060 18 6 0.000001375 0.000001132 0.000000069 19 6 0.000001499 0.000000809 0.000000362 20 6 0.000000984 0.000000154 0.000000377 21 6 0.000000211 -0.000000287 0.000000241 22 6 -0.000000453 -0.000000173 0.000000011 23 6 -0.000001057 0.000000271 -0.000000524 24 6 -0.000000661 0.000000087 -0.000000300 25 6 -0.000000581 0.000000024 -0.000000263 26 6 -0.000001066 0.000000148 -0.000000506 27 6 -0.000001011 0.000000350 -0.000000242 28 6 -0.000000574 -0.000000190 -0.000000014 29 6 -0.000000135 -0.000000321 0.000000284 30 6 -0.000000103 -0.000000406 -0.000000039 31 6 -0.000000490 0.000000136 0.000000292 32 1 -0.000000089 -0.000000003 -0.000000061 33 1 0.000001176 -0.000001006 0.000000680 34 1 -0.000000176 0.000000925 -0.000000380 35 1 0.000001579 0.000001607 0.000000047 36 1 0.000000419 -0.000000542 0.000000346 37 1 -0.000001580 0.000000300 -0.000000672 38 1 -0.000001532 0.000000199 -0.000000639 39 1 -0.000001408 0.000000206 -0.000000574 40 1 0.000000401 -0.000000439 0.000000267 41 1 0.000000304 -0.000000348 0.000000170 42 1 0.000000551 -0.000001012 0.000000535 43 1 -0.000000116 -0.000001238 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000683 RMS 0.000000080 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 29 32 DE= -9.09D-13 DEPred=-1.47D-11 R= 6.18D-02 Trust test= 6.18D-02 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00063 0.00179 0.00349 0.00634 0.01045 Eigenvalues --- 0.01273 0.01470 0.01566 0.01639 0.01806 Eigenvalues --- 0.01870 0.01925 0.01954 0.02066 0.02105 Eigenvalues --- 0.02120 0.02166 0.02171 0.02205 0.02209 Eigenvalues --- 0.02232 0.02239 0.02242 0.02306 0.02394 Eigenvalues --- 0.02446 0.02492 0.02554 0.02576 0.02606 Eigenvalues --- 0.02767 0.03666 0.04340 0.05274 0.05653 Eigenvalues --- 0.05714 0.05792 0.06190 0.06667 0.07452 Eigenvalues --- 0.08227 0.08656 0.09203 0.10389 0.12429 Eigenvalues --- 0.12975 0.13525 0.15803 0.15906 0.15956 Eigenvalues --- 0.15995 0.16000 0.16005 0.16014 0.16090 Eigenvalues --- 0.16682 0.17724 0.19228 0.19667 0.21029 Eigenvalues --- 0.22010 0.22518 0.22812 0.22921 0.23850 Eigenvalues --- 0.23964 0.24258 0.24336 0.24487 0.24987 Eigenvalues --- 0.25114 0.25627 0.25916 0.26472 0.28081 Eigenvalues --- 0.29081 0.29742 0.31108 0.32088 0.32476 Eigenvalues --- 0.33275 0.33764 0.34373 0.34947 0.35004 Eigenvalues --- 0.35135 0.35272 0.35375 0.35432 0.35471 Eigenvalues --- 0.35521 0.35640 0.35661 0.35797 0.35873 Eigenvalues --- 0.35991 0.36347 0.36563 0.40449 0.42187 Eigenvalues --- 0.42767 0.43962 0.44440 0.46048 0.46388 Eigenvalues --- 0.46814 0.47906 0.48229 0.49090 0.49742 Eigenvalues --- 0.50608 0.51573 0.52231 0.52505 0.53807 Eigenvalues --- 0.55112 0.56594 0.57204 0.58817 0.60846 Eigenvalues --- 0.65247 0.67019 1.35897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-7.09178106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.33916889D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 -0.00000 2.53927 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74667 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95327 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79901 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98243 0.00000 0.00000 -0.00000 -0.00000 2.98243 R26 2.53943 -0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 0.00000 0.00000 2.64416 R38 2.64264 -0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64240 R42 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 -0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 -0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 -0.00000 -0.00000 2.61599 R46 2.04823 -0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87017 A3 1.79659 -0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28107 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99862 A10 2.15877 -0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 -0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90144 A18 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A20 1.90651 0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 -0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 -0.00000 0.00000 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A63 2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 A64 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A66 2.09291 -0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A68 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A69 2.09607 -0.00000 0.00000 0.00000 0.00000 2.09607 A70 2.09108 0.00000 0.00000 0.00000 0.00000 2.09108 A71 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A74 2.07541 -0.00000 0.00000 0.00000 0.00000 2.07542 A75 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A76 3.14122 -0.00000 0.00000 0.00001 0.00001 3.14122 A77 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.01023 -0.00000 0.00000 0.00000 0.00000 0.01023 D2 3.12739 -0.00000 0.00000 -0.00001 -0.00001 3.12738 D3 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D4 3.13822 0.00000 0.00000 0.00001 0.00001 3.13823 D5 -0.81039 -0.00000 0.00000 -0.00002 -0.00002 -0.81041 D6 1.74227 0.00000 0.00000 -0.00002 -0.00002 1.74225 D7 2.96361 0.00000 0.00000 -0.00002 -0.00002 2.96360 D8 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D9 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D10 0.00822 0.00000 0.00000 -0.00000 -0.00000 0.00822 D11 -3.12906 0.00000 0.00000 -0.00000 -0.00000 -3.12906 D12 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D13 3.12704 -0.00000 0.00000 0.00001 0.00001 3.12706 D14 0.00509 0.00000 0.00000 0.00000 0.00000 0.00509 D15 -3.13706 0.00000 0.00000 0.00000 0.00000 -3.13706 D16 -0.00572 -0.00000 0.00000 0.00000 0.00000 -0.00572 D17 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D18 -3.13026 -0.00000 0.00000 -0.00001 -0.00001 -3.13028 D19 0.00721 0.00000 0.00000 -0.00002 -0.00002 0.00720 D20 -0.87586 0.00000 0.00000 0.00005 0.00005 -0.87581 D21 -3.03020 0.00000 0.00000 0.00005 0.00005 -3.03015 D22 1.18213 0.00000 0.00000 0.00005 0.00005 1.18218 D23 2.24714 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2.45233 D42 -0.07057 0.00000 0.00000 0.00002 0.00002 -0.07055 D43 0.09847 0.00000 0.00000 -0.00001 -0.00001 0.09846 D44 2.66864 0.00000 0.00000 -0.00001 -0.00001 2.66863 D45 -2.35732 0.00000 0.00000 -0.00001 -0.00001 -2.35732 D46 0.21285 0.00000 0.00000 -0.00001 -0.00001 0.21284 D47 -2.86658 -0.00000 0.00000 -0.00000 -0.00000 -2.86659 D48 0.28902 -0.00000 0.00000 0.00000 0.00000 0.28902 D49 -0.27284 0.00000 0.00000 -0.00000 -0.00000 -0.27285 D50 2.88276 0.00000 0.00000 0.00000 0.00000 2.88276 D51 2.30173 -0.00000 0.00000 -0.00000 -0.00000 2.30173 D52 -0.82585 0.00000 0.00000 0.00001 0.00001 -0.82584 D53 0.05895 -0.00000 0.00000 0.00001 0.00001 0.05896 D54 3.05692 -0.00000 0.00000 0.00000 0.00000 3.05692 D55 -2.49215 0.00000 0.00000 0.00001 0.00001 -2.49214 D56 0.50582 -0.00000 0.00000 0.00000 0.00000 0.50583 D57 1.22437 0.00000 0.00000 0.00001 0.00001 1.22439 D58 -2.06084 0.00000 0.00000 0.00001 0.00001 -2.06083 D59 -0.20589 0.00000 0.00000 0.00001 0.00001 -0.20588 D60 -2.56108 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0.00003 -1.93826 D79 -2.70130 0.00000 0.00000 0.00005 0.00005 -2.70125 D80 0.41446 0.00000 0.00000 0.00004 0.00004 0.41450 D81 0.00641 -0.00000 0.00000 -0.00001 -0.00001 0.00640 D82 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13551 D83 -3.14138 -0.00000 0.00000 -0.00001 -0.00001 -3.14139 D84 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D85 -3.12576 -0.00000 0.00000 -0.00009 -0.00009 -3.12585 D86 0.01589 -0.00000 0.00000 -0.00009 -0.00009 0.01579 D87 0.01618 -0.00000 0.00000 -0.00010 -0.00010 0.01608 D88 -3.12536 -0.00000 0.00000 -0.00010 -0.00010 -3.12546 D89 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D90 0.00182 0.00000 0.00000 -0.00001 -0.00001 0.00180 D91 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 0.00000 -0.00001 -0.00001 -3.13984 D93 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D99 3.13994 0.00000 0.00000 0.00001 0.00001 3.13995 D100 -0.00104 -0.00000 0.00000 0.00001 0.00001 -0.00103 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14101 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14110 D104 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-4.929320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704897 5.287697 7.303621 2 9 0 -1.133257 7.890901 3.766210 3 9 0 3.822553 9.715656 3.919537 4 8 0 3.136791 5.682799 4.877099 5 1 0 3.383853 5.430005 3.961538 6 7 0 5.344253 7.383671 0.976022 7 7 0 4.519278 5.987296 2.532639 8 7 0 5.005878 7.108951 3.116823 9 7 0 2.010144 7.549720 8.469477 10 7 0 -0.422670 9.362537 15.450249 11 6 0 4.742414 6.202962 1.250409 12 6 0 5.487736 7.927066 2.170896 13 6 0 4.928928 7.269582 4.559342 14 6 0 3.522468 6.995637 5.054908 15 6 0 2.376014 8.048009 4.911742 16 6 0 1.037590 7.525795 4.551468 17 6 0 0.081550 8.356544 4.102396 18 6 0 0.274760 9.788440 4.207930 19 6 0 1.550848 10.215964 4.186948 20 6 0 2.585930 9.400606 4.372431 21 6 0 3.025162 7.624246 6.286464 22 6 0 2.275345 6.935013 7.356417 23 6 0 1.067063 5.490180 8.883117 24 6 0 1.322325 6.746504 9.352216 25 6 0 0.939923 7.292743 10.667430 26 6 0 0.257047 6.517424 11.611038 27 6 0 -0.095588 7.044586 12.840416 28 6 0 0.232980 8.368272 13.148848 29 6 0 0.915296 9.152600 12.215231 30 6 0 1.262948 8.615095 10.987802 31 6 0 -0.129916 8.918746 14.422269 32 1 0 4.461161 5.483712 0.494673 33 1 0 5.921542 8.890486 2.393930 34 1 0 0.833440 6.470101 4.666055 35 1 0 -0.580755 10.406681 4.473383 36 1 0 3.628644 8.430205 6.690197 37 1 0 0.550611 4.677633 9.371349 38 1 0 -0.004365 5.489201 11.389702 39 1 0 -0.624402 6.436122 13.564749 40 1 0 1.169700 10.178624 12.454701 41 1 0 1.791293 9.216159 10.258758 42 1 0 5.264833 8.271471 4.807210 43 1 0 5.590755 6.540354 5.033359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229252 0.000000 3 F 5.961821 5.283303 0.000000 4 O 2.845072 4.933873 4.201325 0.000000 5 H 3.742814 5.147664 4.308251 0.981425 0.000000 6 N 7.594506 7.071108 4.051914 4.794189 4.071030 7 N 5.583229 6.090695 4.038513 2.738701 1.908276 8 N 5.634068 6.222711 2.973133 2.937000 2.482614 9 N 2.563035 5.667283 5.355190 4.202370 5.167377 10 N 9.354059 11.797772 12.292433 11.747414 12.725757 11 C 6.834149 6.610742 4.506596 4.000184 3.129436 12 C 6.900798 6.810572 3.004935 4.229328 3.723982 13 C 4.674752 6.145338 2.759835 2.414665 2.475615 14 C 3.358174 4.913046 2.962705 1.379821 1.914647 15 C 3.713597 3.694849 2.420329 2.484793 2.961852 16 C 3.609534 2.337202 3.598728 2.812350 3.200828 17 C 4.722385 1.343726 3.984436 4.133228 4.414712 18 C 5.646706 2.403806 3.560239 5.049287 5.359396 19 C 5.833113 3.575942 2.341466 4.851918 5.129924 20 C 5.126803 4.059441 1.354107 3.792126 4.070772 21 C 2.870047 4.869829 3.257632 2.401663 3.216929 22 C 1.744089 5.042011 4.683799 2.908117 3.875440 23 C 1.715412 6.065279 7.077040 4.513209 5.439951 24 C 2.543859 6.208300 6.676900 4.944737 5.919668 25 C 3.990064 7.230679 7.727491 6.398913 7.376420 26 C 4.707690 8.084598 9.060944 7.371259 8.335121 27 C 6.081489 9.172471 10.102896 8.701560 9.672013 28 C 6.769281 9.493598 9.994031 9.168736 10.147318 29 C 6.299592 8.784897 8.808388 8.415625 9.384824 30 C 4.983983 7.643144 7.597578 7.032094 8.000714 31 C 8.199160 10.752431 11.250087 10.594952 11.573452 32 H 7.348278 6.913395 5.481502 4.582494 3.630790 33 H 7.407108 7.256205 2.722892 4.920389 4.568609 34 H 3.018985 2.587721 4.475010 2.443318 2.843017 35 H 6.280004 2.671049 4.491479 6.024798 6.383369 36 H 3.735298 5.613934 3.060480 3.328286 4.062844 37 H 2.445415 6.676683 8.112307 5.281758 6.152997 38 H 4.433761 8.072187 9.397424 7.233142 8.164627 39 H 6.778366 9.919006 11.115793 9.496807 10.454666 40 H 7.123288 9.275084 8.949916 9.027843 9.979262 41 H 4.916616 7.243100 6.675420 6.577025 7.518390 42 H 5.273340 6.493387 2.225715 3.351816 3.511008 43 H 4.671523 6.974381 3.801274 2.604181 2.692971 6 7 8 9 10 6 N 0.000000 7 N 2.247999 0.000000 8 N 2.184719 1.355050 0.000000 9 N 8.203397 6.631966 6.149765 0.000000 10 N 15.705940 14.236564 13.662400 7.611574 0.000000 11 C 1.353355 1.319248 2.091346 7.835432 15.436854 12 C 1.320451 2.198063 1.340253 7.204732 14.605981 13 C 3.609112 2.433022 1.453473 4.887426 12.313891 14 C 4.484059 2.893480 2.443260 3.775369 11.367913 15 C 4.974101 3.807920 3.319601 3.611043 10.982747 16 C 5.599228 4.308689 4.240197 4.036983 11.148516 17 C 6.198124 5.269812 5.174636 4.841677 11.403509 18 C 6.475176 5.938959 5.545598 5.117051 11.271980 19 C 5.720301 5.424938 4.768221 5.065557 11.466694 20 C 4.817880 4.332823 3.561514 4.532449 11.479162 21 C 5.799728 4.359265 3.772982 2.408602 9.944051 22 C 7.094288 5.403910 5.045812 1.298884 8.870303 23 C 9.187046 7.245239 7.168321 2.302652 7.767991 24 C 9.313566 7.569910 7.251211 1.377490 6.861097 25 C 10.645646 8.982806 8.577729 2.458131 5.386656 26 C 11.820897 10.043156 9.749513 3.742778 4.826616 27 C 13.056442 11.343065 10.980772 4.877947 3.505868 28 C 13.239042 11.693815 11.180697 5.071967 2.591310 29 C 12.209201 10.805574 10.182848 4.218837 3.507074 30 C 10.881599 9.433918 8.844790 2.834658 4.828396 31 C 14.598786 13.098539 12.548501 6.472235 1.157323 32 H 2.149742 2.100067 3.132697 8.594963 16.203899 33 H 2.148073 3.227088 2.129526 7.349079 14.523751 34 H 5.899015 4.286020 4.496386 4.125073 11.235784 35 H 7.515041 7.021951 6.627650 5.553715 11.027548 36 H 6.057255 4.903705 4.051109 2.561374 9.696437 37 H 10.039081 8.014580 8.054801 3.345519 7.736190 38 H 11.859235 9.957862 9.806460 4.102645 5.627233 39 H 13.964195 12.180573 11.887469 5.843178 3.487078 40 H 12.529913 11.279815 10.551546 4.847627 3.489262 41 H 10.106964 8.806837 8.110556 2.454881 5.645762 42 H 3.933510 3.308622 2.067829 4.952386 12.116616 43 H 4.151377 2.776245 2.082905 5.064238 12.354659 11 12 13 14 15 11 C 0.000000 12 C 2.091731 0.000000 13 C 3.481594 2.539532 0.000000 14 C 4.073182 3.612114 1.516166 0.000000 15 C 4.733857 4.148455 2.692118 1.562799 0.000000 16 C 5.135425 5.062800 3.899771 2.590201 1.481176 17 C 5.873279 5.756909 4.988723 3.820899 2.452509 18 C 6.446899 5.898249 5.303717 4.366318 2.817751 19 C 5.908768 4.980222 4.497918 3.874423 2.430279 20 C 4.962093 3.929193 3.172670 2.669598 1.471203 21 C 5.507345 4.805608 2.594814 1.469419 1.578235 22 C 6.626134 6.180069 3.870022 2.618384 2.687997 23 C 8.501440 8.398493 6.064265 4.790678 4.901801 24 C 8.810886 8.385448 6.021033 4.834206 4.745733 25 C 10.214051 9.657953 7.295302 6.185322 5.980027 26 C 11.294248 10.884093 8.492269 7.339925 7.191194 27 C 12.587408 12.074392 9.688786 8.585269 8.365377 28 C 12.907223 12.178775 9.850821 8.844022 8.517340 29 C 11.982258 11.103955 8.846900 7.919599 7.529593 30 C 10.617999 9.801023 7.521630 6.551893 6.203145 31 C 14.304300 13.514348 11.206649 10.236489 9.873601 32 H 1.080538 3.135851 4.464266 4.895182 5.516698 33 H 3.149725 1.079865 2.881253 4.053001 4.429438 34 H 5.197891 5.478233 4.174155 2.767357 2.220290 35 H 7.509657 6.948131 6.340771 5.367480 3.807621 36 H 5.982674 4.912581 2.752876 2.177941 2.208632 37 H 9.265393 9.315608 7.003090 5.730335 5.880444 38 H 11.218138 11.004215 8.611675 7.405235 7.360548 39 H 13.435030 13.015415 10.612798 9.482983 9.299204 40 H 12.413957 11.378559 9.215803 8.391893 7.930381 41 H 9.946800 8.985486 6.790969 5.916734 5.504276 42 H 4.147588 2.668043 1.085381 2.173693 2.899334 43 H 3.891558 3.182338 1.092924 2.117913 3.552798 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412362 1.448721 0.000000 19 C 2.762846 2.371377 1.345964 0.000000 20 C 2.438098 2.726702 2.349251 1.330642 0.000000 21 C 2.640141 3.737815 4.070473 3.646721 2.647999 22 C 3.122307 4.173984 4.696526 4.618991 3.883269 23 C 4.786208 5.660616 6.400012 6.679902 6.159925 24 C 4.871915 5.629597 6.067491 6.226506 5.782664 25 C 6.121181 6.705830 6.956730 7.135482 6.839549 26 C 7.173813 7.732585 8.093570 8.394656 8.132273 27 C 8.379876 8.837737 9.065633 9.362206 9.189566 28 C 8.675951 9.047727 9.053102 9.244804 9.144812 29 C 7.835478 8.194323 8.058005 8.123300 8.022595 30 C 6.531751 6.990806 6.951254 6.992660 6.791940 31 C 10.036738 10.337339 10.259282 10.453208 10.421481 32 H 5.687576 6.360018 7.060093 6.670609 5.821989 33 H 5.510929 6.108148 5.998589 4.906605 3.911650 34 H 1.081341 2.107539 3.396083 3.843919 3.427141 35 H 3.305245 2.186170 1.088390 2.159201 3.324195 36 H 3.479322 4.391357 4.388051 3.711122 2.720472 37 H 5.619648 6.443312 7.270306 7.651902 7.172041 38 H 7.210745 7.831594 8.374916 8.754465 8.441019 39 H 9.229780 9.681039 9.979809 10.342247 10.178069 40 H 8.337629 8.617717 8.304361 8.276619 8.242215 41 H 5.999880 6.446934 6.264177 6.158272 5.942585 42 H 4.300118 5.231676 5.249873 4.237861 2.939473 43 H 4.683441 5.875082 6.284203 5.526968 4.200814 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889858 2.424521 0.000000 24 C 3.615096 2.219684 1.365124 0.000000 25 C 4.863227 3.588054 2.539523 1.474584 0.000000 26 C 6.102344 4.727548 3.025378 2.507902 1.399227 27 C 7.282127 5.975581 4.407738 3.777151 2.419862 28 C 7.445950 6.306960 5.213020 4.269803 2.795347 29 C 6.475931 5.511397 4.953720 3.761891 2.419785 30 C 5.117594 4.127298 3.772687 2.484009 1.398426 31 C 8.821654 7.723131 6.623446 5.703778 4.229333 32 H 6.339465 7.346264 9.049085 9.481719 10.915892 33 H 5.014400 6.461030 8.788493 8.612038 9.788775 34 H 2.959969 3.087600 4.335716 4.719693 6.058431 35 H 4.902228 5.340569 6.806838 6.389180 7.097556 36 H 1.084786 2.123880 4.473740 3.903883 4.933703 37 H 4.931779 3.482876 1.079502 2.208197 2.944519 38 H 6.307098 4.853333 2.725973 2.737201 2.160121 39 H 8.228268 6.870285 5.066906 4.650970 3.402259 40 H 6.929267 6.142961 5.894766 4.629056 3.402271 41 H 4.453734 3.723106 4.037304 2.672255 2.142748 42 H 2.761018 4.149893 6.478416 6.206929 7.348805 43 H 3.054073 4.067468 6.032188 6.075732 7.344323 26 27 28 29 30 26 C 0.000000 27 C 1.383336 0.000000 28 C 2.406465 1.398296 0.000000 29 C 2.782533 2.420013 1.397271 0.000000 30 C 2.408419 2.782857 2.406631 1.384325 0.000000 31 C 3.717406 2.452736 1.433987 2.453197 3.718580 32 H 11.929657 13.252081 13.650141 12.783011 11.407887 33 H 11.075785 12.195994 12.177878 11.026748 9.779212 34 H 6.969021 8.247017 8.713288 8.012026 6.689541 35 H 8.171558 9.030299 8.948798 7.984178 7.003334 36 H 6.264270 7.322229 7.297160 6.197589 4.909187 37 H 2.913284 4.249055 5.290672 5.314696 4.315548 38 H 1.083776 2.128877 3.382304 3.866234 3.396884 39 H 2.144889 1.083758 2.154363 3.401635 3.866609 40 H 3.866405 3.401753 2.153291 1.083879 2.145953 41 H 3.386110 3.865359 3.391146 2.144574 1.082558 42 H 8.628249 9.735078 9.742271 8.635603 7.371084 43 H 8.468461 9.671550 9.894857 8.958964 7.647867 31 32 33 34 35 31 C 0.000000 32 H 15.061720 0.000000 33 H 13.464840 4.164852 0.000000 34 H 10.104832 5.615492 6.075327 0.000000 35 H 10.069635 8.092384 6.993057 4.187331 0.000000 36 H 8.611062 6.910819 4.891539 3.968919 5.151676 37 H 6.630382 9.733321 9.761117 5.043087 7.621815 38 H 4.579739 11.774660 11.296417 6.846277 8.505840 39 H 2.672692 14.056917 13.178031 9.017384 9.920694 40 H 2.673503 13.263416 11.200823 8.633031 8.174200 41 H 4.595033 10.788731 8.889350 6.303701 6.365102 42 H 11.044078 5.197640 2.576504 4.785614 6.232292 43 H 11.248754 4.795012 3.549525 4.771990 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544787 0.000000 38 H 6.628243 2.245081 0.000000 39 H 8.326118 4.696546 2.451925 0.000000 40 H 6.506373 6.336501 4.950086 4.296200 0.000000 41 H 4.090014 4.788007 4.288781 4.949117 2.476870 42 H 2.499590 7.481372 8.878889 10.711960 8.882087 43 H 3.188500 6.905862 8.533076 10.555741 9.373316 41 42 43 41 H 0.000000 42 H 6.532786 0.000000 43 H 6.992899 1.775988 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193407 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8033815067 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000115 -0.000078 0.000053 Rot= 1.000000 0.000002 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 981. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1218 322. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 972. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3117 2934. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 5 cycles NFock= 5 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 -0.000001513 -0.000001196 -0.000000776 2 9 -0.000000068 0.000001280 -0.000000319 3 9 0.000000648 -0.000000396 0.000000620 4 8 0.000000089 -0.000000617 -0.000001392 5 1 -0.000000873 0.000000361 0.000000857 6 7 0.000001190 0.000000196 -0.000001795 7 7 0.000000493 0.000000006 0.000000524 8 7 0.000000270 -0.000001013 -0.000000274 9 7 -0.000000755 -0.000000013 0.000000879 10 7 0.000000282 -0.000001645 -0.000002622 11 6 -0.000000228 -0.000000145 0.000001596 12 6 -0.000000004 -0.000001896 0.000002002 13 6 -0.000000899 -0.000001246 0.000000075 14 6 0.000000764 0.000000445 -0.000000241 15 6 -0.000000275 -0.000000396 0.000000073 16 6 -0.000000365 0.000001554 -0.000000323 17 6 0.000002014 0.000001597 -0.000000287 18 6 0.000001296 0.000000970 0.000000192 19 6 0.000001273 0.000001714 -0.000000130 20 6 0.000002080 0.000000218 0.000000654 21 6 0.000000106 -0.000000673 0.000000688 22 6 -0.000000482 -0.000000921 0.000000347 23 6 -0.000000562 0.000001380 -0.000001513 24 6 -0.000000260 0.000000661 -0.000000073 25 6 -0.000000217 0.000000771 -0.000000209 26 6 -0.000000688 0.000000435 -0.000001660 27 6 -0.000001100 0.000001185 0.000000843 28 6 -0.000000936 -0.000000917 0.000000409 29 6 -0.000000394 0.000000464 0.000001206 30 6 -0.000000331 -0.000002414 -0.000000784 31 6 -0.000000845 0.000001538 0.000001991 32 1 0.000000061 -0.000000030 -0.000000210 33 1 0.000001181 -0.000000741 0.000000793 34 1 -0.000000224 0.000000760 -0.000000616 35 1 0.000001900 0.000001608 0.000000219 36 1 0.000000315 -0.000000086 0.000000312 37 1 -0.000001542 0.000000192 -0.000000894 38 1 -0.000001459 0.000000136 -0.000000653 39 1 -0.000001280 0.000000378 -0.000000537 40 1 0.000000258 -0.000000713 0.000000321 41 1 0.000000361 -0.000000250 -0.000000161 42 1 0.000000285 -0.000000967 0.000000650 43 1 0.000000431 -0.000001573 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002622 RMS 0.000000957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002988 RMS 0.000000450 Search for a local minimum. Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 DE= 1.35D-10 DEPred=-4.93D-11 R=-2.74D+00 Trust test=-2.74D+00 RLast= 2.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00109 0.00218 0.00429 0.00573 0.00996 Eigenvalues --- 0.01253 0.01483 0.01565 0.01620 0.01807 Eigenvalues --- 0.01873 0.01918 0.01973 0.02057 0.02106 Eigenvalues --- 0.02120 0.02170 0.02172 0.02206 0.02210 Eigenvalues --- 0.02221 0.02234 0.02244 0.02275 0.02411 Eigenvalues --- 0.02449 0.02497 0.02562 0.02572 0.02614 Eigenvalues --- 0.02803 0.03668 0.04423 0.05153 0.05594 Eigenvalues --- 0.05734 0.05806 0.06199 0.06662 0.07392 Eigenvalues --- 0.07853 0.08510 0.09228 0.10074 0.12640 Eigenvalues --- 0.13044 0.13969 0.15743 0.15875 0.15938 Eigenvalues --- 0.15999 0.16000 0.16008 0.16014 0.16077 Eigenvalues --- 0.16550 0.17742 0.19354 0.19685 0.21070 Eigenvalues --- 0.21974 0.22304 0.22857 0.22904 0.23622 Eigenvalues --- 0.23919 0.24103 0.24296 0.24438 0.24994 Eigenvalues --- 0.25116 0.25296 0.25906 0.26629 0.27048 Eigenvalues --- 0.28667 0.29821 0.30744 0.31806 0.32561 Eigenvalues --- 0.33246 0.33674 0.34353 0.34959 0.35059 Eigenvalues --- 0.35133 0.35268 0.35348 0.35408 0.35436 Eigenvalues --- 0.35477 0.35587 0.35642 0.35804 0.35847 Eigenvalues --- 0.35997 0.36279 0.36640 0.40251 0.42297 Eigenvalues --- 0.42650 0.42904 0.43955 0.45991 0.46075 Eigenvalues --- 0.46888 0.47541 0.48178 0.48771 0.49633 Eigenvalues --- 0.50138 0.51427 0.51568 0.52373 0.53093 Eigenvalues --- 0.54349 0.56186 0.56547 0.58802 0.60668 Eigenvalues --- 0.65053 0.67139 1.31517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.46065388D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09275507D-03 Quartic linear search produced a step of -0.84006. Iteration 1 RMS(Cart)= 0.00004577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53927 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74667 -0.00000 -0.00000 0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95327 R22 2.77680 0.00000 -0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 -0.00000 -0.00000 2.79901 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98243 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 -0.00000 -0.00000 -0.00000 2.73768 R29 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 -0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64416 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 -0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 -0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 -0.00000 -0.00000 -0.00000 2.70984 R45 2.61599 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 -0.00000 -0.00000 -0.00000 1.55305 A2 1.87017 -0.00000 0.00000 -0.00000 0.00000 1.87018 A3 1.79659 -0.00000 -0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 -0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 -0.00000 -0.00000 0.00000 -0.00000 2.09478 A7 2.28106 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 -0.00000 -0.00000 -0.00000 1.95535 A9 1.99862 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 -0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 -0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 -0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 -0.00000 -0.00000 0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 -0.00000 0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 -0.00000 0.00000 1.88839 A17 1.90144 -0.00000 -0.00000 -0.00000 -0.00000 1.90143 A18 1.95976 -0.00000 -0.00000 -0.00000 -0.00000 1.95976 A19 1.87488 0.00000 0.00000 0.00000 0.00001 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 -0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 -0.00000 0.00000 -0.00000 2.00848 A23 2.00472 0.00000 -0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A26 2.03505 0.00000 0.00000 0.00000 0.00000 2.03505 A27 2.15078 -0.00000 -0.00000 0.00000 -0.00000 2.15078 A28 1.94326 -0.00000 0.00000 -0.00000 0.00000 1.94326 A29 2.08160 0.00000 0.00001 0.00000 0.00001 2.08161 A30 2.10305 -0.00000 -0.00001 -0.00000 -0.00001 2.10304 A31 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A32 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A33 2.09976 -0.00000 -0.00000 0.00000 -0.00000 2.09976 A34 2.10897 -0.00000 -0.00000 -0.00000 -0.00000 2.10896 A35 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A36 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A37 2.02556 0.00000 0.00000 0.00000 0.00000 2.02557 A38 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 A39 2.17561 -0.00000 -0.00000 -0.00000 -0.00000 2.17560 A40 2.14206 -0.00000 -0.00000 -0.00000 -0.00001 2.14205 A41 2.05648 -0.00000 -0.00000 0.00000 -0.00000 2.05648 A42 2.11906 -0.00000 -0.00000 -0.00000 -0.00000 2.11906 A43 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A44 2.18861 0.00000 0.00000 0.00000 0.00000 2.18862 A45 2.02805 -0.00000 -0.00000 0.00000 0.00000 2.02805 A46 2.15007 0.00000 0.00001 0.00000 0.00001 2.15008 A47 1.93212 -0.00000 -0.00001 -0.00000 -0.00001 1.93211 A48 1.93849 -0.00000 -0.00000 -0.00000 -0.00000 1.93849 A49 1.98904 0.00000 0.00000 0.00000 0.00000 1.98905 A50 2.19542 0.00000 0.00000 0.00000 0.00000 2.19543 A51 2.09846 -0.00000 -0.00000 -0.00000 -0.00001 2.09846 A52 1.93425 0.00000 0.00000 0.00000 0.00000 1.93426 A53 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A54 2.24818 -0.00000 -0.00000 0.00000 0.00000 2.24818 A55 1.99302 -0.00000 -0.00000 -0.00000 -0.00000 1.99302 A56 2.07723 -0.00000 -0.00000 -0.00000 -0.00000 2.07723 A57 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A58 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A59 2.08830 -0.00000 -0.00000 -0.00000 -0.00000 2.08830 A60 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A61 2.10898 0.00000 0.00000 0.00000 0.00000 2.10898 A62 2.10098 -0.00000 -0.00000 -0.00000 -0.00000 2.10098 A63 2.07323 -0.00000 -0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A65 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A66 2.09291 -0.00000 -0.00000 -0.00000 -0.00000 2.09291 A67 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 -0.00000 -0.00000 0.00000 0.00000 2.09607 A70 2.09108 0.00000 -0.00000 0.00000 -0.00000 2.09108 A71 2.09250 -0.00000 -0.00000 -0.00000 -0.00000 2.09250 A72 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A73 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A74 2.07542 -0.00000 -0.00000 -0.00000 -0.00000 2.07541 A75 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A76 3.14122 -0.00000 -0.00001 -0.00000 -0.00001 3.14121 A77 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.01023 -0.00000 -0.00000 -0.00000 -0.00000 0.01023 D2 3.12738 -0.00000 0.00001 -0.00000 0.00000 3.12739 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-0.00000 -0.00000 -0.00000 3.14124 D94 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D96 3.14156 0.00000 -0.00000 0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 -0.00000 0.00000 0.00000 -0.00059 D98 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13995 -0.00000 -0.00001 0.00000 -0.00001 3.13994 D100 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D103 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D105 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.194170D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704810 5.287708 7.303593 2 9 0 -1.133240 7.890911 3.766123 3 9 0 3.822569 9.715664 3.919582 4 8 0 3.136779 5.682794 4.877096 5 1 0 3.383858 5.429998 3.961543 6 7 0 5.344253 7.383687 0.976045 7 7 0 4.519322 5.987277 2.532658 8 7 0 5.005888 7.108945 3.116846 9 7 0 2.010128 7.549712 8.469476 10 7 0 -0.422599 9.362525 15.450278 11 6 0 4.742450 6.202958 1.250430 12 6 0 5.487719 7.927079 2.170925 13 6 0 4.928922 7.269571 4.559364 14 6 0 3.522458 6.995631 5.054913 15 6 0 2.376005 8.048005 4.911730 16 6 0 1.037590 7.525798 4.551421 17 6 0 0.081561 8.356553 4.102338 18 6 0 0.274770 9.788446 4.207891 19 6 0 1.550859 10.215974 4.186939 20 6 0 2.585934 9.400608 4.372439 21 6 0 3.025133 7.624238 6.286462 22 6 0 2.275306 6.935007 7.356408 23 6 0 1.066992 5.490195 8.883095 24 6 0 1.322294 6.746505 9.352210 25 6 0 0.939918 7.292741 10.667433 26 6 0 0.257097 6.517410 11.611070 27 6 0 -0.095517 7.044572 12.840456 28 6 0 0.233017 8.368270 13.148866 29 6 0 0.915278 9.152611 12.215219 30 6 0 1.262910 8.615104 10.987784 31 6 0 -0.129859 8.918746 14.422292 32 1 0 4.461221 5.483703 0.494689 33 1 0 5.921493 8.890512 2.393964 34 1 0 0.833436 6.470101 4.665988 35 1 0 -0.580748 10.406687 4.473335 36 1 0 3.628605 8.430202 6.690201 37 1 0 0.550517 4.677657 9.371318 38 1 0 -0.004283 5.489173 11.389754 39 1 0 -0.624286 6.436097 13.564812 40 1 0 1.169655 10.178646 12.454672 41 1 0 1.791214 9.216178 10.258718 42 1 0 5.264826 8.271458 4.807240 43 1 0 5.590746 6.540339 5.033383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229234 0.000000 3 F 5.961814 5.283305 0.000000 4 O 2.845086 4.933873 4.201331 0.000000 5 H 3.742826 5.147665 4.308267 0.981423 0.000000 6 N 7.594507 7.071048 4.051919 4.794181 4.071025 7 N 5.583252 6.090707 4.038550 2.738709 1.908285 8 N 5.634081 6.222694 2.973149 2.936997 2.482610 9 N 2.563037 5.667337 5.355169 4.202371 5.167377 10 N 9.354062 11.797887 12.292401 11.747415 12.725758 11 C 6.834159 6.610721 4.506624 4.000182 3.129437 12 C 6.900795 6.810511 3.004923 4.229314 3.723971 13 C 4.674770 6.145332 2.759839 2.414662 2.475610 14 C 3.358185 4.913047 2.962706 1.379821 1.914647 15 C 3.713590 3.694847 2.420329 2.484793 2.961855 16 C 3.609526 2.337200 3.598728 2.812351 3.200829 17 C 4.722371 1.343728 3.984435 4.133230 4.414715 18 C 5.646683 2.403808 3.560237 5.049288 5.359402 19 C 5.833099 3.575946 2.341464 4.851925 5.129937 20 C 5.126792 4.059441 1.354107 3.792130 4.070782 21 C 2.870049 4.869834 3.257620 2.401662 3.216927 22 C 1.744089 5.042031 4.683786 2.908120 3.875442 23 C 1.715412 6.065299 7.077023 4.513218 5.439960 24 C 2.543863 6.208356 6.676880 4.944743 5.919673 25 C 3.990067 7.230759 7.727466 6.398917 7.376423 26 C 4.707696 8.084722 9.060928 7.371266 8.335129 27 C 6.081496 9.172604 10.102877 8.701567 9.672021 28 C 6.769287 9.493702 9.994000 9.168740 10.147322 29 C 6.299596 8.784961 8.808347 8.415625 9.384823 30 C 4.983984 7.643192 7.597537 7.032093 8.000712 31 C 8.199165 10.752541 11.250053 10.594955 11.573454 32 H 7.348292 6.913387 5.481538 4.582497 3.630795 33 H 7.407096 7.256120 2.722842 4.920369 4.568594 34 H 3.018991 2.587716 4.475010 2.443319 2.843011 35 H 6.279975 2.671052 4.491475 6.024798 6.383374 36 H 3.735305 5.613932 3.060452 3.328287 4.062844 37 H 2.445412 6.676694 8.112291 5.281769 6.153007 38 H 4.433768 8.072338 9.397420 7.233151 8.164638 39 H 6.778373 9.919164 11.115779 9.496814 10.454675 40 H 7.123291 9.275124 8.949864 9.027841 9.979258 41 H 4.916615 7.243103 6.675368 6.577021 7.518383 42 H 5.273353 6.493380 2.225708 3.351812 3.511003 43 H 4.671556 6.974380 3.801275 2.604182 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355049 0.000000 9 N 8.203381 6.631973 6.149756 0.000000 10 N 15.705916 14.236565 13.662380 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835430 15.436848 12 C 1.320452 2.198062 1.340251 7.204707 14.605944 13 C 3.609113 2.433020 1.453473 4.887414 12.313864 14 C 4.484048 2.893490 2.443257 3.775366 11.367906 15 C 4.974075 3.807938 3.319597 3.611056 10.982766 16 C 5.599183 4.308702 4.240184 4.037023 11.148578 17 C 6.198072 5.269828 5.174622 4.841721 11.403592 18 C 6.475133 5.938982 5.545591 5.117080 11.272045 19 C 5.720273 5.424970 4.768223 5.065571 11.466722 20 C 4.817861 4.332853 3.561518 4.532448 11.479166 21 C 5.799716 4.359276 3.772980 2.408598 9.944045 22 C 7.094278 5.403921 5.045812 1.298885 8.870303 23 C 9.187040 7.245255 7.168324 2.302649 7.767993 24 C 9.313554 7.569921 7.251206 1.377489 6.861097 25 C 10.645630 8.982814 8.577719 2.458129 5.386656 26 C 11.820886 10.043166 9.749501 3.742777 4.826612 27 C 13.056428 11.343073 10.980758 4.877947 3.505861 28 C 13.239022 11.693819 11.180680 5.071967 2.591307 29 C 12.209175 10.805576 10.182831 4.218836 3.507076 30 C 10.881574 9.433920 8.844776 2.834655 4.828398 31 C 14.598762 13.098541 12.548481 6.472234 1.157321 32 H 2.149741 2.100067 3.132696 8.594969 16.203907 33 H 2.148074 3.227087 2.129524 7.349039 14.523692 34 H 5.898965 4.286021 4.496367 4.125128 11.235864 35 H 7.514998 7.021974 6.627644 5.553746 11.027628 36 H 6.057245 4.903715 4.051110 2.561358 9.696413 37 H 10.039078 8.014598 8.054806 3.345516 7.736195 38 H 11.859230 9.957874 9.806450 4.102644 5.627228 39 H 13.964184 12.180582 11.887454 5.843177 3.487068 40 H 12.529881 11.279814 10.551527 4.847625 3.489267 41 H 10.106934 8.806837 8.110542 2.454877 5.645767 42 H 3.933510 3.308622 2.067830 4.952368 12.116579 43 H 4.151383 2.776230 2.082903 5.064227 12.354625 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539530 0.000000 14 C 4.073181 3.612096 1.516165 0.000000 15 C 4.733854 4.148421 2.692119 1.562801 0.000000 16 C 5.135410 5.062750 3.899767 2.590203 1.481175 17 C 5.873264 5.756852 4.988718 3.820900 2.452507 18 C 6.446896 5.898199 5.303715 4.366319 2.817750 19 C 5.908776 4.980183 4.497922 3.874428 2.430284 20 C 4.962103 3.929161 3.172673 2.669600 1.471204 21 C 5.507344 4.805589 2.594816 1.469419 1.578237 22 C 6.626135 6.180052 3.870022 2.618386 2.688002 23 C 8.501447 8.398480 6.064267 4.790681 4.901800 24 C 8.810888 8.385427 6.021025 4.834206 4.745743 25 C 10.214051 9.657926 7.295286 6.185319 5.980041 26 C 11.294253 10.884068 8.492247 7.339923 7.191221 27 C 12.587412 12.074363 9.688761 8.585267 8.365404 28 C 12.907221 12.178741 9.850797 8.844017 8.517357 29 C 11.982250 11.103918 8.846881 7.919592 7.529597 30 C 10.617990 9.800990 7.521615 6.551886 6.203146 31 C 14.304295 13.514310 11.206622 10.236482 9.873618 32 H 1.080538 3.135850 4.464264 4.895186 5.516704 33 H 3.149723 1.079865 2.881250 4.052973 4.429384 34 H 5.197864 5.478182 4.174150 2.767360 2.220290 35 H 7.509653 6.948081 6.340770 5.367479 3.807619 36 H 5.982673 4.912565 2.752882 2.177942 2.208629 37 H 9.265402 9.315598 7.003096 5.730339 5.880440 38 H 11.218149 11.004194 8.611652 7.405236 7.360584 39 H 13.435037 13.015387 10.612770 9.482982 9.299238 40 H 12.413943 11.378518 9.215785 8.391882 7.930377 41 H 9.946786 8.985451 6.790959 5.916724 5.504261 42 H 4.147586 2.668040 1.085381 2.173689 2.899333 43 H 3.891551 3.182347 1.092924 2.117917 3.552804 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448720 0.000000 19 C 2.762850 2.371379 1.345964 0.000000 20 C 2.438098 2.726699 2.349249 1.330643 0.000000 21 C 2.640148 3.737820 4.070472 3.646721 2.647994 22 C 3.122327 4.174001 4.696532 4.618993 3.883266 23 C 4.786224 5.660629 6.400008 6.679895 6.159914 24 C 4.871953 5.629639 6.067515 6.226515 5.782662 25 C 6.121230 6.705890 6.956770 7.135499 6.839549 26 C 7.173887 7.732679 8.093643 8.394696 8.132288 27 C 8.379952 8.837837 9.065712 9.362248 9.189581 28 C 8.676010 9.047803 9.053158 9.244828 9.144813 29 C 7.835514 8.194366 8.058030 8.123299 8.022581 30 C 6.531778 6.990838 6.951266 6.992653 6.791922 31 C 10.036798 10.337418 10.259341 10.453232 10.421481 32 H 5.687572 6.360017 7.060103 6.670630 5.822009 33 H 5.510860 6.108065 5.998508 4.906532 3.911587 34 H 1.081342 2.107538 3.396082 3.843923 3.427141 35 H 3.305244 2.186170 1.088390 2.159199 3.324191 36 H 3.479323 4.391353 4.388040 3.711109 2.720455 37 H 5.619657 6.443318 7.270294 7.651890 7.172028 38 H 7.210834 7.831710 8.375009 8.754522 8.441046 39 H 9.229870 9.681157 9.979906 10.342303 10.178093 40 H 8.337650 8.617741 8.304364 8.276600 8.242189 41 H 5.999881 6.446928 6.264151 6.158235 5.942548 42 H 4.300114 5.231669 5.249869 4.237861 2.939472 43 H 4.683444 5.875083 6.284205 5.526975 4.200819 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889853 2.424516 0.000000 24 C 3.615092 2.219682 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025385 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269806 2.795349 29 C 6.475923 5.511397 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398424 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339469 7.346271 9.049099 9.481731 10.915902 33 H 5.014369 6.461001 8.788467 8.612002 9.788731 34 H 2.959983 3.087634 4.335753 4.719752 6.058500 35 H 4.902227 5.340572 6.806829 6.389204 7.097601 36 H 1.084787 2.123878 4.473733 3.903870 4.933683 37 H 4.931774 3.482870 1.079503 2.208198 2.944523 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228264 6.870286 5.066915 4.650972 3.402261 40 H 6.929258 6.142959 5.894767 4.629056 3.402271 41 H 4.453723 3.723102 4.037300 2.672251 2.142747 42 H 2.761017 4.149890 6.478412 6.206915 7.348781 43 H 3.054082 4.067475 6.032200 6.075726 7.344306 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398294 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408415 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252099 13.650151 12.783014 11.407888 33 H 11.075741 12.195946 12.177825 11.026692 9.779161 34 H 6.969116 8.247114 8.713367 8.012081 6.689588 35 H 8.171642 9.030392 8.948866 7.984208 7.003349 36 H 6.264247 7.322205 7.297137 6.197568 4.909167 37 H 2.913294 4.249067 5.290681 5.314701 4.315548 38 H 1.083776 2.128879 3.382305 3.866233 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386107 3.865358 3.391147 2.144575 1.082559 42 H 8.628218 9.735043 9.742237 8.635575 7.371062 43 H 8.468430 9.671516 9.894830 8.958948 7.647856 31 32 33 34 35 31 C 0.000000 32 H 15.061728 0.000000 33 H 13.464781 4.164851 0.000000 34 H 10.104913 5.615473 6.075262 0.000000 35 H 10.069708 8.092394 6.992976 4.187331 0.000000 36 H 8.611037 6.910823 4.891511 3.968930 5.151664 37 H 6.630391 9.733337 9.761096 5.043116 7.621796 38 H 4.579740 11.774685 11.296378 6.846387 8.505946 39 H 2.672690 14.056940 13.177983 9.017493 9.920809 40 H 2.673502 13.263411 11.200763 8.633072 8.174207 41 H 4.595034 10.788724 8.889298 6.303721 6.365074 42 H 11.044040 5.197640 2.576498 4.785609 6.232289 43 H 11.248722 4.795003 3.549541 4.771992 7.304084 36 37 38 39 40 36 H 0.000000 37 H 5.544782 0.000000 38 H 6.628222 2.245094 0.000000 39 H 8.326092 4.696559 2.451927 0.000000 40 H 6.506351 6.336504 4.950084 4.296197 0.000000 41 H 4.089997 4.788004 4.288778 4.949116 2.476871 42 H 2.499592 7.481371 8.878857 10.711921 8.882060 43 H 3.188515 6.905879 8.533039 10.555698 9.373305 41 42 43 41 H 0.000000 42 H 6.532770 0.000000 43 H 6.992902 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193387 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027401729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000031 -0.000023 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= -0.000084 0.000055 -0.000038 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1926 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3317 1218. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001010 0.000000290 -0.000000293 2 9 0.000000706 0.000002060 -0.000000396 3 9 0.000001406 -0.000000341 0.000000562 4 8 -0.000000641 -0.000000136 -0.000000180 5 1 -0.000000552 -0.000000214 -0.000000308 6 7 0.000000550 -0.000000404 0.000000585 7 7 -0.000000019 -0.000000435 0.000000018 8 7 0.000000262 -0.000000614 0.000000412 9 7 -0.000000042 -0.000000200 -0.000000172 10 7 -0.000000541 0.000000256 0.000000673 11 6 0.000000230 -0.000000460 0.000000176 12 6 0.000000766 -0.000000534 0.000000255 13 6 0.000000337 -0.000000823 0.000000233 14 6 -0.000000149 -0.000000117 0.000000228 15 6 0.000000729 0.000000159 -0.000000001 16 6 0.000000356 0.000000839 -0.000000104 17 6 0.000000355 0.000001104 -0.000000179 18 6 0.000001328 0.000001479 0.000000055 19 6 0.000001631 0.000000434 0.000000385 20 6 0.000001060 0.000000288 0.000000293 21 6 0.000000077 -0.000000191 0.000000164 22 6 -0.000000270 0.000000071 -0.000000232 23 6 -0.000001330 0.000000002 -0.000000398 24 6 -0.000000799 -0.000000166 -0.000000165 25 6 -0.000000724 -0.000000157 -0.000000190 26 6 -0.000001117 0.000000030 -0.000000285 27 6 -0.000001054 -0.000000173 -0.000000526 28 6 -0.000000401 0.000000004 -0.000000269 29 6 0.000000070 -0.000000274 -0.000000170 30 6 -0.000000106 0.000000066 0.000000134 31 6 -0.000000331 -0.000000628 -0.000000672 32 1 -0.000000038 -0.000000032 0.000000009 33 1 0.000001141 -0.000000912 0.000000718 34 1 -0.000000176 0.000000941 -0.000000322 35 1 0.000001505 0.000001568 0.000000079 36 1 0.000000388 -0.000000719 0.000000312 37 1 -0.000001644 0.000000382 -0.000000639 38 1 -0.000001477 0.000000302 -0.000000569 39 1 -0.000001385 0.000000163 -0.000000543 40 1 0.000000389 -0.000000379 0.000000249 41 1 0.000000233 -0.000000359 0.000000254 42 1 0.000000589 -0.000001032 0.000000511 43 1 -0.000000301 -0.000001139 0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000875 RMS 0.000000114 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 29 30 33 34 DE= -1.44D-10 DEPred=-1.19D-10 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00088 0.00268 0.00310 0.00617 0.00990 Eigenvalues --- 0.01253 0.01424 0.01546 0.01602 0.01807 Eigenvalues --- 0.01860 0.01916 0.01957 0.02044 0.02094 Eigenvalues --- 0.02118 0.02129 0.02170 0.02180 0.02207 Eigenvalues --- 0.02214 0.02233 0.02244 0.02263 0.02406 Eigenvalues --- 0.02445 0.02488 0.02549 0.02584 0.02608 Eigenvalues --- 0.02846 0.03653 0.04344 0.05174 0.05658 Eigenvalues --- 0.05764 0.05859 0.06217 0.06610 0.07484 Eigenvalues --- 0.07983 0.08652 0.09160 0.10042 0.12569 Eigenvalues --- 0.12996 0.13622 0.15720 0.15836 0.15948 Eigenvalues --- 0.15977 0.15999 0.16002 0.16010 0.16114 Eigenvalues --- 0.16517 0.17614 0.19359 0.19482 0.21129 Eigenvalues --- 0.22003 0.22451 0.22747 0.22904 0.23874 Eigenvalues --- 0.23994 0.24296 0.24372 0.24390 0.24992 Eigenvalues --- 0.25139 0.25697 0.25922 0.26711 0.27952 Eigenvalues --- 0.29483 0.29963 0.31190 0.32121 0.32461 Eigenvalues --- 0.33303 0.33939 0.34469 0.34923 0.35045 Eigenvalues --- 0.35116 0.35307 0.35369 0.35392 0.35472 Eigenvalues --- 0.35492 0.35621 0.35667 0.35738 0.35843 Eigenvalues --- 0.36007 0.36229 0.36615 0.40395 0.42280 Eigenvalues --- 0.42750 0.42904 0.44797 0.46045 0.46339 Eigenvalues --- 0.46865 0.47899 0.48213 0.49153 0.49407 Eigenvalues --- 0.50318 0.51445 0.52177 0.52619 0.53003 Eigenvalues --- 0.54608 0.56281 0.56623 0.58797 0.60812 Eigenvalues --- 0.65109 0.67040 1.34193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.10143495D-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= 8.75066817D-04 Quartic linear search produced a step of 0.32066. Iteration 1 RMS(Cart)= 0.00011430 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 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 0.00000 2.49529 R9 2.56067 0.00000 -0.00000 0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 0.00000 -0.00000 0.00000 -0.00000 2.60308 R15 2.18702 0.00000 -0.00000 0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 -0.00000 0.00000 2.04065 R18 2.86514 0.00000 -0.00000 0.00000 -0.00000 2.86513 R19 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 0.00000 2.06533 R21 2.95327 -0.00000 0.00000 0.00000 0.00000 2.95327 R22 2.77680 -0.00000 -0.00000 0.00000 -0.00000 2.77680 R23 2.79901 0.00000 -0.00000 0.00000 -0.00000 2.79901 R24 2.78017 -0.00000 0.00000 -0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 0.00000 2.98244 R26 2.53943 0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73768 0.00000 -0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 -0.00000 0.00000 2.54350 R30 2.05676 0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 0.00000 2.51455 R32 2.79147 0.00000 -0.00000 0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 0.00000 2.57971 R35 2.03996 -0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 0.00000 -0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 0.00000 -0.00000 0.00000 -0.00000 2.64264 R39 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 0.00000 2.04804 R41 2.64239 0.00000 -0.00000 0.00000 -0.00000 2.64239 R42 2.04801 0.00000 -0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 0.00000 -0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 -0.00000 0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 0.00000 -0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 -0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 0.00000 -0.00000 0.00000 -0.00000 1.55304 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 -0.00000 0.00000 -0.00000 1.79659 A4 1.79565 0.00000 -0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 -0.00000 0.00000 1.90722 A6 2.09478 -0.00000 -0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 -0.00000 0.00000 0.00000 2.28107 A8 1.95535 0.00000 -0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 -0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 0.00000 -0.00000 0.00000 -0.00000 2.15876 A11 2.12579 0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 0.00000 1.92665 A13 2.21142 0.00000 -0.00000 0.00000 0.00000 2.21142 A14 2.14510 0.00000 -0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 -0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 -0.00000 -0.00000 -0.00000 1.90143 A18 1.95976 -0.00000 -0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 0.00000 -0.00000 0.00000 0.00000 1.97043 A22 2.00848 0.00000 -0.00000 0.00000 -0.00000 2.00848 A23 2.00472 -0.00000 -0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 -0.00000 0.00000 -0.00000 0.00000 2.10668 A26 2.03505 0.00000 0.00000 0.00000 0.00000 2.03505 A27 2.15078 -0.00000 -0.00000 0.00000 0.00000 2.15078 A28 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A29 2.08161 -0.00000 0.00000 0.00000 0.00000 2.08161 A30 2.10304 -0.00000 -0.00000 -0.00000 -0.00000 2.10304 A31 2.10157 -0.00000 -0.00000 0.00000 -0.00000 2.10157 A32 2.08177 0.00000 0.00000 -0.00000 0.00000 2.08177 A33 2.09976 0.00000 -0.00000 -0.00000 -0.00000 2.09976 A34 2.10896 0.00000 -0.00000 0.00000 -0.00000 2.10896 A35 2.07294 -0.00000 0.00000 -0.00000 0.00000 2.07294 A36 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A37 2.02557 -0.00000 0.00000 -0.00000 0.00000 2.02557 A38 2.06505 0.00000 0.00000 -0.00000 0.00000 2.06505 A39 2.17560 0.00000 -0.00000 0.00000 -0.00000 2.17560 A40 2.14205 0.00000 -0.00000 0.00000 -0.00000 2.14205 A41 2.05648 -0.00000 -0.00000 0.00000 0.00000 2.05648 A42 2.11906 0.00000 -0.00000 -0.00000 -0.00000 2.11905 A43 2.09840 0.00000 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2.10898 A62 2.10098 0.00000 -0.00000 -0.00000 -0.00000 2.10098 A63 2.07323 -0.00000 -0.00000 0.00000 0.00000 2.07323 A64 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A66 2.09291 0.00000 -0.00000 0.00000 -0.00000 2.09291 A67 2.09294 0.00000 -0.00000 0.00000 -0.00000 2.09294 A68 2.09417 -0.00000 0.00000 -0.00000 0.00000 2.09417 A69 2.09607 -0.00000 0.00000 -0.00000 -0.00000 2.09607 A70 2.09108 -0.00000 -0.00000 -0.00000 -0.00000 2.09108 A71 2.09250 0.00000 -0.00000 0.00000 -0.00000 2.09250 A72 2.09961 -0.00000 0.00000 -0.00000 0.00000 2.09961 A73 2.10863 -0.00000 0.00000 -0.00000 0.00000 2.10863 A74 2.07541 0.00000 -0.00000 0.00000 -0.00000 2.07541 A75 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A76 3.14121 0.00000 -0.00000 0.00000 -0.00000 3.14121 A77 3.14197 0.00000 0.00000 -0.00000 0.00000 3.14197 D1 0.01023 0.00000 -0.00000 -0.00000 -0.00000 0.01023 D2 3.12739 0.00000 0.00000 -0.00000 0.00000 3.12739 D3 -0.00897 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-0.00001 -0.00001 3.14123 D94 -0.00008 0.00000 -0.00000 -0.00001 -0.00001 -0.00009 D95 -0.00030 -0.00000 -0.00000 -0.00001 -0.00001 -0.00031 D96 3.14156 -0.00000 -0.00000 -0.00001 -0.00001 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 -0.00000 -0.00002 -0.00002 3.13992 D100 -0.00104 -0.00000 -0.00000 -0.00001 -0.00001 -0.00105 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 -0.00000 -0.00001 -0.00001 3.14108 D104 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00004 D105 0.00026 -0.00000 -0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000643 0.000006 NO RMS Displacement 0.000114 0.000004 NO Predicted change in Energy=-5.512028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704701 5.287730 7.303552 2 9 0 -1.133218 7.891017 3.766064 3 9 0 3.822626 9.715662 3.919619 4 8 0 3.136737 5.682792 4.877081 5 1 0 3.383836 5.429990 3.961536 6 7 0 5.344249 7.383664 0.976064 7 7 0 4.519360 5.987229 2.532677 8 7 0 5.005897 7.108908 3.116865 9 7 0 2.010116 7.549700 8.469476 10 7 0 -0.422558 9.362506 15.450298 11 6 0 4.742478 6.202919 1.250448 12 6 0 5.487702 7.927058 2.170944 13 6 0 4.928918 7.269533 4.559382 14 6 0 3.522442 6.995619 5.054913 15 6 0 2.376013 8.048019 4.911724 16 6 0 1.037592 7.525846 4.551389 17 6 0 0.081588 8.356628 4.102302 18 6 0 0.274827 9.788517 4.207879 19 6 0 1.550924 10.216017 4.186951 20 6 0 2.585979 9.400626 4.372454 21 6 0 3.025115 7.624227 6.286460 22 6 0 2.275264 6.935004 7.356395 23 6 0 1.066898 5.490215 8.883060 24 6 0 1.322258 6.746505 9.352200 25 6 0 0.939908 7.292734 10.667433 26 6 0 0.257275 6.517339 11.611154 27 6 0 -0.095326 7.044499 12.840545 28 6 0 0.233034 8.368258 13.148877 29 6 0 0.915113 9.152660 12.215149 30 6 0 1.262734 8.615154 10.987710 31 6 0 -0.129827 8.918731 14.422308 32 1 0 4.461269 5.483656 0.494707 33 1 0 5.921450 8.890502 2.393985 34 1 0 0.833414 6.470152 4.665936 35 1 0 -0.580682 10.406771 4.473319 36 1 0 3.628598 8.430177 6.690213 37 1 0 0.550378 4.677695 9.371265 38 1 0 -0.003954 5.489049 11.389905 39 1 0 -0.623946 6.435973 13.564967 40 1 0 1.169359 10.178742 12.454542 41 1 0 1.790898 9.216277 10.258581 42 1 0 5.264836 8.271413 4.807266 43 1 0 5.590724 6.540287 5.033405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229217 0.000000 3 F 5.961811 5.283304 0.000000 4 O 2.845095 4.933875 4.201335 0.000000 5 H 3.742834 5.147683 4.308281 0.981423 0.000000 6 N 7.594495 7.071003 4.051921 4.794164 4.071008 7 N 5.583266 6.090754 4.038596 2.738715 1.908290 8 N 5.634086 6.222691 2.973165 2.936992 2.482603 9 N 2.563038 5.667374 5.355164 4.202371 5.167379 10 N 9.354063 11.797951 12.292391 11.747416 12.725760 11 C 6.834159 6.610734 4.506658 4.000175 3.129429 12 C 6.900784 6.810455 3.004904 4.229296 3.723953 13 C 4.674782 6.145331 2.759841 2.414662 2.475605 14 C 3.358191 4.913048 2.962707 1.379821 1.914649 15 C 3.713583 3.694846 2.420329 2.484794 2.961865 16 C 3.609516 2.337199 3.598728 2.812353 3.200844 17 C 4.722355 1.343728 3.984434 4.133233 4.414733 18 C 5.646664 2.403809 3.560237 5.049290 5.359420 19 C 5.833084 3.575946 2.341464 4.851928 5.129955 20 C 5.126783 4.059440 1.354107 3.792132 4.070796 21 C 2.870050 4.869836 3.257616 2.401661 3.216929 22 C 1.744089 5.042042 4.683782 2.908121 3.875444 23 C 1.715412 6.065312 7.077018 4.513223 5.439966 24 C 2.543864 6.208396 6.676876 4.944745 5.919677 25 C 3.990068 7.230815 7.727460 6.398918 7.376426 26 C 4.707697 8.084918 9.060944 7.371262 8.335129 27 C 6.081498 9.172786 10.102889 8.701564 9.672022 28 C 6.769289 9.493765 9.993991 9.168741 10.147325 29 C 6.299597 8.784898 8.808315 8.415631 9.384828 30 C 4.983985 7.643109 7.597504 7.032099 8.000717 31 C 8.199167 10.752605 11.250042 10.594956 11.573456 32 H 7.348294 6.913425 5.481584 4.582493 3.630791 33 H 7.407077 7.256026 2.722776 4.920345 4.568572 34 H 3.018988 2.587714 4.475010 2.443320 2.843021 35 H 6.279951 2.671053 4.491475 6.024799 6.383391 36 H 3.735310 5.613931 3.060442 3.328287 4.062845 37 H 2.445412 6.676691 8.112284 5.281776 6.153015 38 H 4.433769 8.072647 9.397454 7.233142 8.164635 39 H 6.778376 9.919426 11.115804 9.496809 10.454674 40 H 7.123291 9.274976 8.949814 9.027848 9.979264 41 H 4.916615 7.242896 6.675308 6.577031 7.518391 42 H 5.273364 6.493374 2.225700 3.351811 3.510998 43 H 4.671578 6.974383 3.801275 2.604187 2.692957 6 7 8 9 10 6 N 0.000000 7 N 2.248003 0.000000 8 N 2.184721 1.355049 0.000000 9 N 8.203367 6.631984 6.149751 0.000000 10 N 15.705901 14.236572 13.662371 7.611573 0.000000 11 C 1.353357 1.319247 2.091344 7.835431 15.436850 12 C 1.320452 2.198062 1.340251 7.204686 14.605921 13 C 3.609113 2.433018 1.453472 4.887405 12.313849 14 C 4.484035 2.893505 2.443256 3.775364 11.367903 15 C 4.974054 3.807973 3.319599 3.611066 10.982778 16 C 5.599148 4.308741 4.240181 4.037051 11.148614 17 C 6.198034 5.269876 5.174621 4.841752 11.403638 18 C 6.475105 5.939036 5.545596 5.117103 11.272082 19 C 5.720256 5.425024 4.768233 5.065583 11.466740 20 C 4.817848 4.332900 3.561527 4.532453 11.479172 21 C 5.799704 4.359291 3.772980 2.408596 9.944043 22 C 7.094265 5.403934 5.045811 1.298885 8.870303 23 C 9.187027 7.245266 7.168324 2.302649 7.767994 24 C 9.313540 7.569931 7.251201 1.377488 6.861097 25 C 10.645616 8.982822 8.577712 2.458128 5.386656 26 C 11.820870 10.043164 9.749477 3.742775 4.826612 27 C 13.056413 11.343072 10.980736 4.877946 3.505860 28 C 13.239007 11.693827 11.180672 5.071967 2.591307 29 C 12.209162 10.805592 10.182839 4.218837 3.507077 30 C 10.881562 9.433938 8.844786 2.834656 4.828399 31 C 14.598747 13.098548 12.548472 6.472234 1.157321 32 H 2.149741 2.100067 3.132695 8.594977 16.203918 33 H 2.148074 3.227086 2.129524 7.349005 14.523655 34 H 5.898923 4.286048 4.496359 4.125163 11.235909 35 H 7.514970 7.022028 6.627649 5.553770 11.027673 36 H 6.057239 4.903729 4.051113 2.561347 9.696401 37 H 10.039067 8.014611 8.054809 3.345515 7.736195 38 H 11.859212 9.957863 9.806412 4.102641 5.627228 39 H 13.964167 12.180575 11.887422 5.843176 3.487066 40 H 12.529869 11.279836 10.551545 4.847626 3.489269 41 H 10.106923 8.806864 8.110569 2.454879 5.645768 42 H 3.933512 3.308623 2.067830 4.952358 12.116562 43 H 4.151392 2.776209 2.082901 5.064213 12.354600 11 12 13 14 15 11 C 0.000000 12 C 2.091728 0.000000 13 C 3.481590 2.539531 0.000000 14 C 4.073182 3.612077 1.516164 0.000000 15 C 4.733867 4.148387 2.692120 1.562802 0.000000 16 C 5.135419 5.062704 3.899767 2.590204 1.481175 17 C 5.873281 5.756800 4.988718 3.820902 2.452507 18 C 6.446923 5.898153 5.303716 4.366320 2.817750 19 C 5.908809 4.980144 4.497924 3.874430 2.430285 20 C 4.962131 3.929128 3.172675 2.669601 1.471204 21 C 5.507347 4.805571 2.594817 1.469419 1.578237 22 C 6.626136 6.180035 3.870022 2.618386 2.688005 23 C 8.501447 8.398465 6.064269 4.790683 4.901801 24 C 8.810889 8.385408 6.021018 4.834205 4.745752 25 C 10.214052 9.657905 7.295275 6.185317 5.980054 26 C 11.294252 10.884036 8.492204 7.339916 7.191272 27 C 12.587412 12.074332 9.688721 8.585260 8.365451 28 C 12.907222 12.178719 9.850784 8.844014 8.517370 29 C 11.982252 11.103906 8.846896 7.919594 7.529574 30 C 10.617993 9.800979 7.521635 6.551889 6.203115 31 C 14.304296 13.514287 11.206608 10.236480 9.873630 32 H 1.080538 3.135849 4.464262 4.895192 5.516728 33 H 3.149723 1.079865 2.881251 4.052944 4.429324 34 H 5.197860 5.478135 4.174149 2.767362 2.220291 35 H 7.509681 6.948036 6.340770 5.367480 3.807618 36 H 5.982679 4.912554 2.752883 2.177942 2.208627 37 H 9.265402 9.315586 7.003103 5.730343 5.880436 38 H 11.218146 11.004154 8.611584 7.405224 7.360665 39 H 13.435036 13.015350 10.612713 9.482972 9.299305 40 H 12.413946 11.378513 9.215819 8.391888 7.930327 41 H 9.946789 8.985450 6.791012 5.916733 5.504186 42 H 4.147587 2.668041 1.085380 2.173687 2.899330 43 H 3.891542 3.182362 1.092925 2.117919 3.552806 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762851 2.371380 1.345964 0.000000 20 C 2.438097 2.726698 2.349248 1.330644 0.000000 21 C 2.640151 3.737821 4.070471 3.646719 2.647990 22 C 3.122337 4.174009 4.696535 4.618993 3.883264 23 C 4.786233 5.660636 6.400007 6.679890 6.159909 24 C 4.871981 5.629670 6.067536 6.226524 5.782665 25 C 6.121265 6.705933 6.956803 7.135516 6.839556 26 C 7.173999 7.732833 8.093787 8.394793 8.132342 27 C 8.380054 8.837978 9.065846 9.362337 9.189629 28 C 8.676046 9.047850 9.053194 9.244846 9.144820 29 C 7.835480 8.194310 8.057956 8.123236 8.022540 30 C 6.531731 6.990764 6.951176 6.992577 6.791874 31 C 10.036834 10.337464 10.259378 10.453249 10.421487 32 H 5.687598 6.360056 7.060154 6.670683 5.822052 33 H 5.510785 6.107975 5.998417 4.906446 3.911514 34 H 1.081342 2.107538 3.396083 3.843924 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324191 36 H 3.479324 4.391351 4.388035 3.711101 2.720447 37 H 5.619657 6.443313 7.270280 7.651877 7.172019 38 H 7.211010 7.831952 8.375239 8.754680 8.441137 39 H 9.230012 9.681360 9.980103 10.342437 10.178167 40 H 8.337568 8.617612 8.304210 8.276475 8.242113 41 H 5.999756 6.446743 6.263938 6.158065 5.942443 42 H 4.300109 5.231663 5.249864 4.237856 2.939467 43 H 4.683447 5.875085 6.284207 5.526976 4.200820 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889852 2.424514 0.000000 24 C 3.615090 2.219682 1.365124 0.000000 25 C 4.863219 3.588053 2.539525 1.474584 0.000000 26 C 6.102336 4.727547 3.025387 2.507904 1.399226 27 C 7.282119 5.975582 4.407748 3.777154 2.419864 28 C 7.445942 6.306961 5.213027 4.269806 2.795350 29 C 6.475922 5.511397 4.953722 3.761892 2.419786 30 C 5.117584 4.127295 3.772684 2.484006 1.398424 31 C 8.821645 7.723131 6.623453 5.703781 4.229336 32 H 6.339479 7.346277 9.049103 9.481738 10.915911 33 H 5.014337 6.460972 8.788442 8.611971 9.788696 34 H 2.959990 3.087652 4.335773 4.719789 6.058544 35 H 4.902225 5.340573 6.806824 6.389226 7.097638 36 H 1.084787 2.123877 4.473730 3.903861 4.933672 37 H 4.931774 3.482869 1.079503 2.208197 2.944523 38 H 6.307090 4.853331 2.725985 2.737202 2.160120 39 H 8.228260 6.870285 5.066919 4.650973 3.402261 40 H 6.929257 6.142960 5.894765 4.629055 3.402271 41 H 4.453724 3.723103 4.037297 2.672251 2.142746 42 H 2.761017 4.149890 6.478413 6.206907 7.348767 43 H 3.054083 4.067476 6.032205 6.075715 7.344286 26 27 28 29 30 26 C 0.000000 27 C 1.383339 0.000000 28 C 2.406466 1.398294 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408414 2.782855 2.406633 1.384327 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929688 13.252113 13.650161 12.783019 11.407893 33 H 11.075694 12.195898 12.177788 11.026668 9.779139 34 H 6.969234 8.247222 8.713412 8.012063 6.689557 35 H 8.171814 9.030554 8.948909 7.984117 7.003239 36 H 6.264218 7.322178 7.297124 6.197572 4.909176 37 H 2.913297 4.249070 5.290682 5.314699 4.315545 38 H 1.083776 2.128880 3.382305 3.866233 3.396880 39 H 2.144891 1.083758 2.154361 3.401632 3.866607 40 H 3.866403 3.401750 2.153290 1.083878 2.145954 41 H 3.386107 3.865358 3.391148 2.144576 1.082559 42 H 8.628171 9.735000 9.742222 8.635591 7.371083 43 H 8.468352 9.671444 9.894806 8.958978 7.647896 31 32 33 34 35 31 C 0.000000 32 H 15.061738 0.000000 33 H 13.464743 4.164851 0.000000 34 H 10.104958 5.615484 6.075193 0.000000 35 H 10.069752 8.092447 6.992884 4.187331 0.000000 36 H 8.611024 6.910833 4.891487 3.968935 5.151658 37 H 6.630392 9.733340 9.761075 5.043127 7.621776 38 H 4.579741 11.774701 11.296321 6.846569 8.506219 39 H 2.672690 14.056956 13.177927 9.017640 9.921047 40 H 2.673502 13.263414 11.200747 8.633011 8.174017 41 H 4.595034 10.788724 8.889289 6.303623 6.364819 42 H 11.044023 5.197641 2.576497 4.785606 6.232284 43 H 11.248697 4.794989 3.549567 4.771997 7.304085 36 37 38 39 40 36 H 0.000000 37 H 5.544781 0.000000 38 H 6.628180 2.245103 0.000000 39 H 8.326057 4.696565 2.451928 0.000000 40 H 6.506368 6.336501 4.950084 4.296196 0.000000 41 H 4.090030 4.788000 4.288777 4.949116 2.476872 42 H 2.499594 7.481377 8.878785 10.711859 8.882098 43 H 3.188516 6.905893 8.532913 10.555594 9.373372 41 42 43 41 H 0.000000 42 H 6.532829 0.000000 43 H 6.993001 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193373 0.0637134 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8021189888 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000190 0.000135 -0.000091 Rot= 1.000000 -0.000003 0.000001 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1927 37. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3222 1092. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 5 cycles NFock= 5 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 -0.000000786 0.000000739 -0.000000135 2 9 0.000000817 0.000002192 -0.000000459 3 9 0.000001528 -0.000000347 0.000000615 4 8 -0.000000980 -0.000000083 0.000000209 5 1 -0.000000391 -0.000000332 -0.000000522 6 7 0.000000493 -0.000000751 0.000001279 7 7 -0.000000476 -0.000000472 -0.000000164 8 7 0.000000210 -0.000000424 0.000000491 9 7 0.000000024 -0.000000303 -0.000000507 10 7 -0.000000687 0.000000590 0.000001221 11 6 0.000000302 -0.000000553 -0.000000402 12 6 0.000001275 -0.000000163 -0.000000003 13 6 0.000000754 -0.000000645 0.000000406 14 6 -0.000000421 -0.000000259 0.000000256 15 6 0.000001025 0.000000390 -0.000000220 16 6 0.000000609 0.000000559 -0.000000010 17 6 -0.000000032 0.000001309 -0.000000105 18 6 0.000001306 0.000001224 0.000000051 19 6 0.000001790 0.000000099 0.000000509 20 6 0.000000800 0.000000438 0.000000143 21 6 0.000000067 -0.000000182 0.000000211 22 6 -0.000000258 0.000000441 -0.000000356 23 6 -0.000001474 -0.000000395 0.000000059 24 6 -0.000000926 -0.000000385 -0.000000327 25 6 -0.000000872 -0.000000435 -0.000000204 26 6 -0.000001266 -0.000000067 0.000000217 27 6 -0.000001019 -0.000000391 -0.000001014 28 6 -0.000000266 0.000000271 -0.000000430 29 6 0.000000180 -0.000000660 -0.000000455 30 6 -0.000000021 0.000000880 0.000000451 31 6 -0.000000214 -0.000001091 -0.000001234 32 1 -0.000000127 0.000000043 0.000000032 33 1 0.000001128 -0.000001018 0.000000627 34 1 -0.000000152 0.000000951 -0.000000244 35 1 0.000001380 0.000001624 0.000000049 36 1 0.000000473 -0.000000897 0.000000277 37 1 -0.000001662 0.000000372 -0.000000586 38 1 -0.000001576 0.000000332 -0.000000567 39 1 -0.000001477 0.000000088 -0.000000590 40 1 0.000000483 -0.000000284 0.000000224 41 1 0.000000245 -0.000000398 0.000000427 42 1 0.000000761 -0.000001011 0.000000455 43 1 -0.000000567 -0.000000997 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002192 RMS 0.000000725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001527 RMS 0.000000235 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 30 33 35 DE= 1.00D-10 DEPred=-5.51D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 4.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00088 0.00259 0.00305 0.00556 0.01031 Eigenvalues --- 0.01207 0.01500 0.01544 0.01600 0.01806 Eigenvalues --- 0.01866 0.01917 0.01973 0.02047 0.02104 Eigenvalues --- 0.02119 0.02170 0.02175 0.02181 0.02206 Eigenvalues --- 0.02216 0.02233 0.02245 0.02262 0.02400 Eigenvalues --- 0.02468 0.02488 0.02551 0.02592 0.02607 Eigenvalues --- 0.02854 0.03658 0.04208 0.05236 0.05671 Eigenvalues --- 0.05691 0.05813 0.06250 0.06632 0.07454 Eigenvalues --- 0.07886 0.08436 0.09214 0.10039 0.12452 Eigenvalues --- 0.13054 0.14112 0.15744 0.15863 0.15934 Eigenvalues --- 0.15980 0.16000 0.16002 0.16010 0.16103 Eigenvalues --- 0.16450 0.17662 0.19434 0.19571 0.21088 Eigenvalues --- 0.21994 0.22434 0.22861 0.22916 0.23857 Eigenvalues --- 0.23976 0.24233 0.24292 0.24522 0.24994 Eigenvalues --- 0.25189 0.25704 0.25898 0.26615 0.27712 Eigenvalues --- 0.28962 0.29880 0.30950 0.31942 0.32504 Eigenvalues --- 0.33312 0.33850 0.34386 0.34966 0.35047 Eigenvalues --- 0.35089 0.35276 0.35353 0.35407 0.35446 Eigenvalues --- 0.35477 0.35603 0.35636 0.35749 0.35845 Eigenvalues --- 0.36003 0.36258 0.36653 0.40290 0.42283 Eigenvalues --- 0.42751 0.43825 0.44416 0.46051 0.46134 Eigenvalues --- 0.46842 0.47750 0.48172 0.48891 0.49653 Eigenvalues --- 0.50290 0.51448 0.51747 0.52396 0.53418 Eigenvalues --- 0.54312 0.56388 0.56927 0.58816 0.60846 Eigenvalues --- 0.65039 0.67256 1.32977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.00257060D-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: 0.50157 0.49843 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 -0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R18 2.86513 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R21 2.95327 -0.00000 -0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79901 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 -0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 -0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 -0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 -0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 -0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 -0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 -0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 -0.00000 -0.00000 -0.00000 2.04574 A1 1.55304 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 -0.00000 0.00000 -0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 -0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 -0.00000 0.00000 2.09478 A7 2.28107 0.00000 -0.00000 0.00000 0.00000 2.28107 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 -0.00000 -0.00000 -0.00000 1.99863 A10 2.15876 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 -0.00000 0.00000 0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 0.00000 1.93214 A16 1.88839 -0.00000 -0.00000 0.00000 -0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 -0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 -0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 -0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 -0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 0.00000 -0.00000 -0.00000 -0.00000 2.10668 A26 2.03505 -0.00000 -0.00000 0.00000 -0.00000 2.03505 A27 2.15078 0.00000 -0.00000 -0.00000 -0.00000 2.15078 A28 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A29 2.08161 -0.00000 -0.00000 -0.00000 -0.00000 2.08160 A30 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A31 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A32 2.08177 -0.00000 -0.00000 -0.00000 -0.00000 2.08177 A33 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A34 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A35 2.07294 -0.00000 -0.00000 -0.00000 -0.00000 2.07294 A36 2.08495 -0.00000 -0.00000 -0.00000 -0.00000 2.08495 A37 2.02557 -0.00000 -0.00000 -0.00000 -0.00000 2.02556 A38 2.06505 -0.00000 -0.00000 -0.00000 -0.00000 2.06505 A39 2.17560 0.00000 0.00000 0.00000 0.00000 2.17560 A40 2.14205 0.00000 0.00000 0.00000 0.00000 2.14205 A41 2.05648 -0.00000 -0.00000 -0.00000 -0.00000 2.05648 A42 2.11905 0.00000 0.00000 0.00000 0.00000 2.11906 A43 2.09841 -0.00000 -0.00000 -0.00000 -0.00000 2.09840 A44 2.18862 -0.00000 -0.00000 -0.00000 -0.00000 2.18862 A45 2.02806 0.00000 -0.00000 -0.00000 -0.00000 2.02805 A46 2.15008 -0.00000 -0.00000 -0.00000 -0.00000 2.15008 A47 1.93211 0.00000 0.00000 0.00000 0.00000 1.93212 A48 1.93849 0.00000 0.00000 0.00000 0.00000 1.93849 A49 1.98905 -0.00000 -0.00000 -0.00000 -0.00000 1.98904 A50 2.19543 -0.00000 -0.00000 -0.00000 -0.00000 2.19543 A51 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A52 1.93426 -0.00000 -0.00000 -0.00000 -0.00000 1.93426 A53 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A54 2.24818 0.00000 0.00000 -0.00000 0.00000 2.24818 A55 1.99301 0.00000 0.00000 0.00000 0.00000 1.99302 A56 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A57 2.21294 -0.00000 -0.00000 -0.00000 -0.00000 2.21294 A58 2.12093 -0.00000 -0.00000 -0.00000 -0.00000 2.12092 A59 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A60 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A61 2.10898 -0.00000 -0.00000 -0.00000 -0.00000 2.10898 A62 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A63 2.07323 -0.00000 -0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 -0.00000 -0.00000 -0.00000 -0.00000 2.09948 A66 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A68 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A69 2.09607 -0.00000 0.00000 -0.00000 -0.00000 2.09607 A70 2.09108 -0.00000 0.00000 0.00000 0.00000 2.09108 A71 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09961 -0.00000 -0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 -0.00000 -0.00000 -0.00000 -0.00000 2.10863 A74 2.07541 0.00000 0.00000 0.00000 0.00000 2.07542 A75 2.09914 -0.00000 0.00000 -0.00000 0.00000 2.09914 A76 3.14121 0.00000 0.00000 0.00000 0.00001 3.14122 A77 3.14197 -0.00000 -0.00000 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-0.92898 D37 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 D38 1.53908 -0.00000 0.00000 -0.00000 -0.00000 1.53908 D39 -0.04211 0.00000 0.00000 0.00000 0.00001 -0.04210 D40 -2.56499 -0.00000 0.00000 0.00000 0.00001 -2.56499 D41 2.45231 0.00000 0.00000 0.00000 0.00001 2.45231 D42 -0.07058 0.00000 0.00000 0.00000 0.00001 -0.07057 D43 0.09848 -0.00000 -0.00000 -0.00000 -0.00001 0.09847 D44 2.66864 0.00000 -0.00000 -0.00000 -0.00000 2.66864 D45 -2.35731 -0.00000 -0.00000 -0.00000 -0.00000 -2.35732 D46 0.21285 -0.00000 -0.00000 -0.00000 -0.00000 0.21285 D47 -2.86659 -0.00000 0.00000 -0.00000 -0.00000 -2.86659 D48 0.28901 -0.00000 0.00000 0.00000 0.00000 0.28901 D49 -0.27285 -0.00000 0.00000 -0.00000 -0.00000 -0.27285 D50 2.88275 0.00000 0.00000 0.00000 0.00000 2.88276 D51 2.30173 0.00000 0.00000 -0.00000 0.00000 2.30173 D52 -0.82586 0.00000 0.00000 0.00000 0.00000 -0.82586 D53 0.05896 -0.00000 -0.00000 0.00000 0.00000 0.05896 D54 3.05693 -0.00000 -0.00000 0.00000 -0.00000 3.05693 D55 -2.49215 -0.00000 0.00000 0.00000 0.00000 -2.49214 D56 0.50583 -0.00000 -0.00000 -0.00000 -0.00000 0.50583 D57 1.22438 0.00000 0.00000 0.00000 0.00000 1.22438 D58 -2.06084 0.00000 -0.00000 0.00000 0.00000 -2.06084 D59 -0.20589 0.00000 0.00000 0.00000 0.00000 -0.20589 D60 -2.56108 -0.00000 -0.00000 0.00000 0.00000 -2.56108 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 -0.00000 0.00000 -0.00000 0.00000 -0.03896 D63 3.13520 -0.00000 -0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02054 -0.00000 -0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 -0.00000 -0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 0.00000 -0.00000 0.00000 0.00000 -2.83982 D68 0.48938 0.00000 -0.00000 0.00000 0.00000 0.48938 D69 0.49329 -0.00000 -0.00000 -0.00000 -0.00000 0.49329 D70 -2.46069 -0.00000 -0.00000 0.00000 -0.00000 -2.46069 D71 -0.26550 0.00000 0.00000 -0.00000 -0.00000 -0.26551 D72 2.67514 0.00000 0.00000 -0.00000 -0.00000 2.67514 D73 2.74838 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0.00000 -0.00000 0.00000 -0.00000 0.00068 D92 -3.13981 -0.00000 -0.00001 0.00000 -0.00001 -3.13982 D93 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D95 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D96 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D99 3.13992 0.00000 0.00001 -0.00000 0.00001 3.13993 D100 -0.00105 0.00000 0.00001 -0.00000 0.00001 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D103 3.14108 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-8.105896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704778 5.287717 7.303578 2 9 0 -1.133232 7.890976 3.766126 3 9 0 3.822601 9.715661 3.919591 4 8 0 3.136759 5.682796 4.877087 5 1 0 3.383848 5.429994 3.961538 6 7 0 5.344237 7.383664 0.976043 7 7 0 4.519339 5.987246 2.532665 8 7 0 5.005889 7.108924 3.116847 9 7 0 2.010132 7.549706 8.469478 10 7 0 -0.422608 9.362520 15.450276 11 6 0 4.742456 6.202926 1.250435 12 6 0 5.487700 7.927064 2.170919 13 6 0 4.928923 7.269553 4.559364 14 6 0 3.522455 6.995627 5.054911 15 6 0 2.376016 8.048016 4.911732 16 6 0 1.037593 7.525829 4.551421 17 6 0 0.081575 8.356599 4.102343 18 6 0 0.274804 9.788490 4.207906 19 6 0 1.550898 10.215999 4.186955 20 6 0 2.585962 9.400620 4.372449 21 6 0 3.025137 7.624234 6.286462 22 6 0 2.275300 6.935007 7.356404 23 6 0 1.066962 5.490202 8.883080 24 6 0 1.322286 6.746503 9.352206 25 6 0 0.939915 7.292737 10.667432 26 6 0 0.257187 6.517371 11.611108 27 6 0 -0.095430 7.044532 12.840493 28 6 0 0.233010 8.368263 13.148864 29 6 0 0.915182 9.152637 12.215180 30 6 0 1.262817 8.615130 10.987745 31 6 0 -0.129867 8.918737 14.422290 32 1 0 4.461235 5.483663 0.494698 33 1 0 5.921459 8.890504 2.393953 34 1 0 0.833426 6.470134 4.665982 35 1 0 -0.580706 10.406740 4.473355 36 1 0 3.628619 8.430188 6.690207 37 1 0 0.550465 4.677672 9.371294 38 1 0 -0.004112 5.489107 11.389825 39 1 0 -0.624126 6.436030 13.564880 40 1 0 1.169489 10.178696 12.454603 41 1 0 1.791052 9.216230 10.258650 42 1 0 5.264837 8.271437 4.807240 43 1 0 5.590739 6.540315 5.033384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229228 0.000000 3 F 5.961814 5.283305 0.000000 4 O 2.845086 4.933875 4.201331 0.000000 5 H 3.742826 5.147682 4.308272 0.981423 0.000000 6 N 7.594494 7.071035 4.051921 4.794169 4.071011 7 N 5.583252 6.090745 4.038575 2.738710 1.908284 8 N 5.634078 6.222699 2.973155 2.936994 2.482605 9 N 2.563037 5.667338 5.355172 4.202370 5.167378 10 N 9.354062 11.797872 12.292404 11.747416 12.725759 11 C 6.834152 6.610743 4.506644 4.000176 3.129428 12 C 6.900785 6.810487 3.004911 4.229303 3.723959 13 C 4.674772 6.145334 2.759838 2.414663 2.475608 14 C 3.358185 4.913048 2.962706 1.379822 1.914650 15 C 3.713588 3.694848 2.420329 2.484793 2.961863 16 C 3.609522 2.337200 3.598728 2.812353 3.200843 17 C 4.722365 1.343727 3.984435 4.133232 4.414731 18 C 5.646678 2.403808 3.560238 5.049289 5.359416 19 C 5.833094 3.575945 2.341465 4.851924 5.129948 20 C 5.126790 4.059441 1.354107 3.792130 4.070791 21 C 2.870049 4.869833 3.257621 2.401662 3.216930 22 C 1.744089 5.042030 4.683787 2.908119 3.875443 23 C 1.715412 6.065294 7.077025 4.513218 5.439960 24 C 2.543862 6.208355 6.676883 4.944742 5.919673 25 C 3.990067 7.230757 7.727470 6.398916 7.376424 26 C 4.707694 8.084788 9.060942 7.371261 8.335126 27 C 6.081494 9.172657 10.102889 8.701563 9.672019 28 C 6.769286 9.493692 9.994004 9.168739 10.147323 29 C 6.299595 8.784890 8.808341 8.415628 9.384827 30 C 4.983984 7.643117 7.597530 7.032097 8.000716 31 C 8.199164 10.752528 11.250057 10.594955 11.573455 32 H 7.348285 6.913426 5.481565 4.582491 3.630788 33 H 7.407084 7.256073 2.722805 4.920356 4.568581 34 H 3.018986 2.587717 4.475010 2.443320 2.843024 35 H 6.279967 2.671053 4.491476 6.024798 6.383388 36 H 3.735306 5.613931 3.060454 3.328287 4.062845 37 H 2.445413 6.676680 8.112291 5.281769 6.153008 38 H 4.433766 8.072464 9.397441 7.233142 8.164632 39 H 6.778372 9.919256 11.115798 9.496808 10.454671 40 H 7.123290 9.275010 8.949850 9.027846 9.979264 41 H 4.916616 7.242969 6.675349 6.577028 7.518391 42 H 5.273358 6.493378 2.225702 3.351813 3.511001 43 H 4.671559 6.974383 3.801272 2.604186 2.692960 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203377 6.631979 6.149757 0.000000 10 N 15.705915 14.236572 13.662384 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436852 12 C 1.320452 2.198062 1.340252 7.204702 14.605944 13 C 3.609113 2.433019 1.453472 4.887415 12.313868 14 C 4.484041 2.893498 2.443257 3.775367 11.367907 15 C 4.974067 3.807961 3.319599 3.611058 10.982764 16 C 5.599171 4.308731 4.240187 4.037025 11.148572 17 C 6.198061 5.269864 5.174627 4.841722 11.403580 18 C 6.475128 5.939020 5.545598 5.117081 11.272032 19 C 5.720270 5.425004 4.768229 5.065572 11.466715 20 C 4.817858 4.332882 3.561524 4.532451 11.479164 21 C 5.799711 4.359285 3.772981 2.408598 9.944046 22 C 7.094271 5.403927 5.045811 1.298885 8.870303 23 C 9.187030 7.245256 7.168323 2.302650 7.767993 24 C 9.313547 7.569924 7.251205 1.377489 6.861097 25 C 10.645625 8.982818 8.577719 2.458129 5.386656 26 C 11.820878 10.043162 9.749491 3.742776 4.826613 27 C 13.056422 11.343071 10.980751 4.877946 3.505863 28 C 13.239019 11.693824 11.180683 5.071967 2.591308 29 C 12.209176 10.805588 10.182844 4.218837 3.507076 30 C 10.881575 9.433933 8.844789 2.834657 4.828398 31 C 14.598761 13.098547 12.548485 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594973 16.203911 33 H 2.148073 3.227087 2.129524 7.349029 14.523690 34 H 5.898949 4.286044 4.496367 4.125130 11.235858 35 H 7.514994 7.022012 6.627650 5.553744 11.027609 36 H 6.057246 4.903723 4.051113 2.561358 9.696416 37 H 10.039067 8.014598 8.054806 3.345517 7.736193 38 H 11.859218 9.957863 9.806431 4.102643 5.627230 39 H 13.964175 12.180575 11.887441 5.843177 3.487071 40 H 12.529886 11.279831 10.551547 4.847627 3.489265 41 H 10.106939 8.806857 8.110565 2.454880 5.645766 42 H 3.933512 3.308623 2.067830 4.952372 12.116588 43 H 4.151388 2.776217 2.082902 5.064223 12.354627 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539532 0.000000 14 C 4.073183 3.612087 1.516165 0.000000 15 C 4.733867 4.148405 2.692119 1.562800 0.000000 16 C 5.135425 5.062730 3.899768 2.590203 1.481175 17 C 5.873287 5.756830 4.988720 3.820901 2.452508 18 C 6.446923 5.898179 5.303715 4.366319 2.817750 19 C 5.908802 4.980165 4.497920 3.874427 2.430282 20 C 4.962124 3.929145 3.172672 2.669600 1.471204 21 C 5.507348 4.805583 2.594816 1.469419 1.578237 22 C 6.626135 6.180045 3.870023 2.618386 2.688002 23 C 8.501442 8.398472 6.064269 4.790682 4.901800 24 C 8.810887 8.385421 6.021025 4.834206 4.745744 25 C 10.214051 9.657922 7.295288 6.185320 5.980043 26 C 11.294249 10.884056 8.492232 7.339920 7.191241 27 C 12.587410 12.074353 9.688749 8.585264 8.365421 28 C 12.907223 12.178740 9.850801 8.844018 8.517357 29 C 11.982256 11.103924 8.846900 7.919597 7.529580 30 C 10.617996 9.800995 7.521636 6.551891 6.203126 31 C 14.304298 13.514310 11.206627 10.236484 9.873617 32 H 1.080538 3.135850 4.464263 4.895190 5.516723 33 H 3.149723 1.079865 2.881252 4.052960 4.429353 34 H 5.197872 5.478161 4.174151 2.767361 2.220290 35 H 7.509682 6.948062 6.340769 5.367479 3.807618 36 H 5.982679 4.912564 2.752882 2.177942 2.208629 37 H 9.265395 9.315591 7.003100 5.730340 5.880437 38 H 11.218141 11.004175 8.611622 7.405229 7.360620 39 H 13.435033 13.015374 10.612749 9.482977 9.299265 40 H 12.413952 11.378530 9.215815 8.391890 7.930347 41 H 9.946795 8.985463 6.790998 5.916733 5.504220 42 H 4.147588 2.668042 1.085381 2.173690 2.899331 43 H 3.891545 3.182357 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349249 1.330643 0.000000 21 C 2.640148 3.737819 4.070471 3.646719 2.647993 22 C 3.122326 4.173999 4.696530 4.618991 3.883266 23 C 4.786221 5.660624 6.400004 6.679891 6.159913 24 C 4.871954 5.629639 6.067514 6.226515 5.782663 25 C 6.121230 6.705888 6.956769 7.135499 6.839551 26 C 7.173925 7.732732 8.093697 8.394736 8.132313 27 C 8.379982 8.837879 9.065756 9.362282 9.189602 28 C 8.676005 9.047796 9.053150 9.244824 9.144813 29 C 7.835476 8.194309 8.057967 8.123255 8.022558 30 C 6.531736 6.990775 6.951199 6.992605 6.791897 31 C 10.036793 10.337408 10.259331 10.453227 10.421481 32 H 5.687597 6.360054 7.060145 6.670669 5.822040 33 H 5.510822 6.108020 5.998460 4.906486 3.911548 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391352 4.388038 3.711107 2.720455 37 H 5.619650 6.443306 7.270283 7.651882 7.172025 38 H 7.210906 7.831810 8.375110 8.754594 8.441090 39 H 9.229920 9.681229 9.979981 10.342358 10.178126 40 H 8.337588 8.617647 8.304260 8.276525 8.242149 41 H 5.999802 6.446813 6.264024 6.158141 5.942495 42 H 4.300112 5.231667 5.249865 4.237855 2.939467 43 H 4.683445 5.875084 6.284204 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339476 7.346273 9.049093 9.481730 10.915904 33 H 5.014355 6.460989 8.788457 8.611993 9.788723 34 H 2.959983 3.087634 4.335750 4.719752 6.058500 35 H 4.902224 5.340569 6.806822 6.389201 7.097597 36 H 1.084787 2.123878 4.473735 3.903870 4.933685 37 H 4.931776 3.482872 1.079503 2.208197 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929261 6.142960 5.894766 4.629056 3.402270 41 H 4.453728 3.723104 4.037300 2.672252 2.142747 42 H 2.761019 4.149893 6.478418 6.206919 7.348786 43 H 3.054079 4.067473 6.032202 6.075724 7.344303 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252100 13.650154 12.783018 11.407892 33 H 11.075726 12.195932 12.177820 11.026696 9.779164 34 H 6.969151 8.247141 8.713362 8.012047 6.689550 35 H 8.171705 9.030444 8.948853 7.984128 7.003265 36 H 6.264239 7.322199 7.297139 6.197580 4.909181 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628205 9.735035 9.742245 8.635600 7.371088 43 H 8.468397 9.671488 9.894830 8.958975 7.647887 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464778 4.164851 0.000000 34 H 10.104907 5.615490 6.075228 0.000000 35 H 10.069693 8.092439 6.992928 4.187331 0.000000 36 H 8.611040 6.910831 4.891504 3.968930 5.151661 37 H 6.630388 9.733329 9.761087 5.043109 7.621782 38 H 4.579740 11.774683 11.296355 6.846456 8.506065 39 H 2.672691 14.056940 13.177965 9.017539 9.920899 40 H 2.673503 13.263417 11.200774 8.633017 8.174075 41 H 4.595033 10.788730 8.889310 6.303652 6.364918 42 H 11.044049 5.197641 2.576500 4.785608 6.232284 43 H 11.248723 4.794994 3.549558 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544785 0.000000 38 H 6.628205 2.245095 0.000000 39 H 8.326082 4.696558 2.451927 0.000000 40 H 6.506370 6.336501 4.950084 4.296198 0.000000 41 H 4.090024 4.788003 4.288779 4.949116 2.476871 42 H 2.499595 7.481379 8.878830 10.711903 8.882098 43 H 3.188510 6.905886 8.532979 10.555654 9.373353 41 42 43 41 H 0.000000 42 H 6.532816 0.000000 43 H 6.992964 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193388 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027501476 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000103 -0.000071 0.000048 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1773 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3208 1101. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 5 cycles NFock= 5 Conv=0.18D-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 -0.000001078 0.000000067 -0.000000440 2 9 0.000000537 0.000001888 -0.000000386 3 9 0.000001261 -0.000000223 0.000000523 4 8 -0.000000547 -0.000000113 -0.000000196 5 1 -0.000000527 -0.000000006 -0.000000063 6 7 0.000000735 -0.000000540 0.000000266 7 7 -0.000000070 -0.000000283 0.000000010 8 7 0.000000231 -0.000000693 0.000000314 9 7 -0.000000303 -0.000000165 -0.000000026 10 7 -0.000000306 -0.000000303 -0.000000276 11 6 0.000000080 -0.000000260 0.000000139 12 6 0.000000820 -0.000000772 0.000000653 13 6 0.000000153 -0.000000854 0.000000353 14 6 -0.000000080 -0.000000327 0.000000090 15 6 0.000000476 0.000000186 0.000000039 16 6 0.000000245 0.000000891 -0.000000196 17 6 0.000000761 0.000001405 -0.000000181 18 6 0.000001347 0.000001194 0.000000122 19 6 0.000001428 0.000000740 0.000000330 20 6 0.000001205 0.000000216 0.000000337 21 6 0.000000218 -0.000000357 0.000000256 22 6 -0.000000424 -0.000000112 -0.000000101 23 6 -0.000001118 0.000000264 -0.000000500 24 6 -0.000000675 0.000000019 -0.000000257 25 6 -0.000000597 -0.000000010 -0.000000177 26 6 -0.000001122 0.000000158 -0.000000502 27 6 -0.000001028 0.000000105 -0.000000356 28 6 -0.000000509 -0.000000160 -0.000000109 29 6 -0.000000030 -0.000000218 0.000000123 30 6 -0.000000072 -0.000000363 0.000000022 31 6 -0.000000484 -0.000000009 0.000000080 32 1 -0.000000063 -0.000000015 -0.000000035 33 1 0.000001177 -0.000000921 0.000000709 34 1 -0.000000190 0.000000891 -0.000000362 35 1 0.000001587 0.000001576 0.000000059 36 1 0.000000425 -0.000000607 0.000000325 37 1 -0.000001592 0.000000301 -0.000000672 38 1 -0.000001517 0.000000251 -0.000000620 39 1 -0.000001386 0.000000204 -0.000000547 40 1 0.000000377 -0.000000439 0.000000268 41 1 0.000000257 -0.000000341 0.000000178 42 1 0.000000567 -0.000001040 0.000000538 43 1 -0.000000170 -0.000001225 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000039 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 29 33 36 DE= -7.28D-11 DEPred=-8.11D-11 R= 8.98D-01 Trust test= 8.98D-01 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00109 0.00262 0.00287 0.00501 0.00979 Eigenvalues --- 0.01240 0.01490 0.01561 0.01575 0.01806 Eigenvalues --- 0.01871 0.01921 0.01977 0.02049 0.02105 Eigenvalues --- 0.02119 0.02168 0.02171 0.02192 0.02207 Eigenvalues --- 0.02215 0.02233 0.02245 0.02266 0.02408 Eigenvalues --- 0.02453 0.02476 0.02551 0.02575 0.02607 Eigenvalues --- 0.02878 0.03653 0.04326 0.05249 0.05603 Eigenvalues --- 0.05699 0.05842 0.06271 0.06650 0.07460 Eigenvalues --- 0.08076 0.08438 0.09226 0.10076 0.12582 Eigenvalues --- 0.13056 0.14074 0.15736 0.15857 0.15930 Eigenvalues --- 0.15979 0.15999 0.16004 0.16010 0.16091 Eigenvalues --- 0.16478 0.17635 0.19547 0.19737 0.20946 Eigenvalues --- 0.22000 0.22453 0.22882 0.22907 0.23847 Eigenvalues --- 0.23974 0.24280 0.24305 0.24500 0.24991 Eigenvalues --- 0.25189 0.25835 0.25885 0.26486 0.27723 Eigenvalues --- 0.29082 0.29912 0.31237 0.31887 0.32538 Eigenvalues --- 0.33283 0.33879 0.34402 0.34944 0.35070 Eigenvalues --- 0.35088 0.35281 0.35366 0.35411 0.35458 Eigenvalues --- 0.35479 0.35614 0.35642 0.35752 0.35864 Eigenvalues --- 0.36008 0.36225 0.36630 0.40357 0.42304 Eigenvalues --- 0.42752 0.43843 0.44574 0.46051 0.46207 Eigenvalues --- 0.46892 0.48074 0.48246 0.48998 0.49529 Eigenvalues --- 0.50461 0.51457 0.51940 0.52331 0.53219 Eigenvalues --- 0.54215 0.56411 0.56834 0.58844 0.60590 Eigenvalues --- 0.65029 0.67026 1.33995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.25175614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08714342D-03 Quartic linear search produced a step of 0.14985. Iteration 1 RMS(Cart)= 0.00001840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 -0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 -0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 -0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 -0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 -0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 -0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 -0.00000 0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 0.00000 -0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 -0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 -0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 -0.00000 0.00000 0.00000 2.61413 R40 2.04804 0.00000 -0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 0.00000 -0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 -0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 -0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 -0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28107 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 -0.00000 -0.00000 0.00000 -0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 0.00000 -0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 -0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 -0.00000 0.00000 1.90143 A18 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 -0.00000 -0.00000 0.00000 0.00000 1.87489 A20 1.90651 0.00000 -0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 -0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 -0.00000 -0.00000 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0.00000 2.10898 A62 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A63 2.07323 0.00000 -0.00000 0.00000 -0.00000 2.07323 A64 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A65 2.09948 0.00000 -0.00000 0.00000 0.00000 2.09948 A66 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A67 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 0.00000 -0.00000 0.00000 -0.00000 2.09417 A69 2.09607 -0.00000 -0.00000 0.00000 0.00000 2.09607 A70 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A71 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A72 2.09961 0.00000 -0.00000 0.00000 0.00000 2.09961 A73 2.10863 0.00000 -0.00000 0.00000 0.00000 2.10863 A74 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A75 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A76 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 A77 3.14197 0.00000 -0.00000 0.00000 0.00000 3.14197 D1 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D2 3.12739 -0.00000 0.00000 -0.00000 -0.00000 3.12739 D3 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D4 3.13821 0.00000 0.00000 0.00000 0.00000 3.13822 D5 -0.81039 0.00000 -0.00000 -0.00001 -0.00001 -0.81040 D6 1.74227 0.00000 -0.00000 -0.00001 -0.00001 1.74227 D7 2.96362 0.00000 -0.00000 -0.00001 -0.00001 2.96361 D8 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D9 3.13374 -0.00000 -0.00000 0.00000 -0.00000 3.13374 D10 0.00822 0.00000 -0.00000 -0.00000 -0.00000 0.00822 D11 -3.12906 0.00000 -0.00000 0.00000 0.00000 -3.12906 D12 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D13 3.12704 -0.00000 0.00000 0.00000 0.00000 3.12705 D14 0.00509 0.00000 -0.00000 0.00000 0.00000 0.00509 D15 -3.13706 0.00000 0.00000 0.00000 0.00000 -3.13706 D16 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00572 D17 3.13175 0.00000 -0.00000 0.00000 0.00000 3.13175 D18 -3.13026 -0.00000 -0.00000 -0.00000 -0.00000 -3.13027 D19 0.00721 -0.00000 -0.00000 -0.00000 -0.00000 0.00721 D20 -0.87586 0.00000 0.00000 0.00001 0.00001 -0.87585 D21 -3.03020 0.00000 0.00000 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D40 -2.56499 0.00000 0.00000 -0.00000 0.00000 -2.56499 D41 2.45231 -0.00000 0.00000 0.00000 0.00000 2.45232 D42 -0.07057 -0.00000 0.00000 -0.00000 0.00000 -0.07057 D43 0.09847 -0.00000 -0.00000 -0.00000 -0.00000 0.09847 D44 2.66864 -0.00000 -0.00000 -0.00000 -0.00000 2.66864 D45 -2.35732 0.00000 -0.00000 -0.00000 -0.00000 -2.35732 D46 0.21285 0.00000 -0.00000 -0.00000 -0.00000 0.21285 D47 -2.86659 -0.00000 -0.00000 -0.00000 -0.00000 -2.86659 D48 0.28901 -0.00000 0.00000 -0.00000 -0.00000 0.28901 D49 -0.27285 -0.00000 -0.00000 -0.00000 -0.00000 -0.27285 D50 2.88276 0.00000 0.00000 -0.00000 -0.00000 2.88275 D51 2.30173 -0.00000 0.00000 -0.00000 -0.00000 2.30172 D52 -0.82586 -0.00000 0.00000 -0.00000 -0.00000 -0.82586 D53 0.05896 0.00000 0.00000 0.00001 0.00001 0.05896 D54 3.05693 -0.00000 -0.00000 0.00000 0.00000 3.05693 D55 -2.49214 0.00000 0.00000 0.00001 0.00001 -2.49214 D56 0.50583 0.00000 -0.00000 0.00000 0.00000 0.50583 D57 1.22438 0.00000 0.00000 0.00001 0.00001 1.22439 D58 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-0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 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 0.000018 0.000004 NO Predicted change in Energy=-4.437534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704790 5.287713 7.303583 2 9 0 -1.133237 7.890957 3.766134 3 9 0 3.822587 9.715661 3.919580 4 8 0 3.136766 5.682795 4.877089 5 1 0 3.383851 5.429996 3.961538 6 7 0 5.344249 7.383669 0.976044 7 7 0 4.519329 5.987259 2.532661 8 7 0 5.005888 7.108931 3.116845 9 7 0 2.010129 7.549708 8.469476 10 7 0 -0.422607 9.362523 15.450274 11 6 0 4.742454 6.202937 1.250431 12 6 0 5.487714 7.927066 2.170921 13 6 0 4.928923 7.269559 4.559363 14 6 0 3.522456 6.995628 5.054910 15 6 0 2.376013 8.048012 4.911731 16 6 0 1.037592 7.525819 4.551422 17 6 0 0.081569 8.356585 4.102348 18 6 0 0.274791 9.788477 4.207912 19 6 0 1.550884 10.215991 4.186956 20 6 0 2.585953 9.400616 4.372445 21 6 0 3.025136 7.624234 6.286462 22 6 0 2.275301 6.935006 7.356405 23 6 0 1.066972 5.490199 8.883085 24 6 0 1.322288 6.746504 9.352206 25 6 0 0.939915 7.292738 10.667431 26 6 0 0.257158 6.517384 11.611095 27 6 0 -0.095457 7.044546 12.840480 28 6 0 0.233011 8.368266 13.148863 29 6 0 0.915210 9.152630 12.215190 30 6 0 1.262844 8.615123 10.987755 31 6 0 -0.129866 8.918741 14.422289 32 1 0 4.461229 5.483678 0.494693 33 1 0 5.921482 8.890501 2.393957 34 1 0 0.833430 6.470123 4.665982 35 1 0 -0.580720 10.406723 4.473365 36 1 0 3.628616 8.430191 6.690205 37 1 0 0.550484 4.677666 9.371302 38 1 0 -0.004165 5.489128 11.389803 39 1 0 -0.624175 6.436052 13.564858 40 1 0 1.169538 10.178682 12.454621 41 1 0 1.791100 9.216215 10.258669 42 1 0 5.264832 8.271445 4.807239 43 1 0 5.590742 6.540324 5.033383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229229 0.000000 3 F 5.961817 5.283303 0.000000 4 O 2.845087 4.933876 4.201331 0.000000 5 H 3.742827 5.147679 4.308268 0.981423 0.000000 6 N 7.594501 7.071052 4.051919 4.794174 4.071017 7 N 5.583251 6.090733 4.038561 2.738708 1.908283 8 N 5.634080 6.222701 2.973151 2.936995 2.482606 9 N 2.563037 5.667330 5.355176 4.202371 5.167378 10 N 9.354062 11.797866 12.292408 11.747416 12.725760 11 C 6.834155 6.610743 4.506632 4.000178 3.129431 12 C 6.900791 6.810507 3.004917 4.229309 3.723964 13 C 4.674772 6.145334 2.759839 2.414663 2.475608 14 C 3.358185 4.913048 2.962708 1.379821 1.914648 15 C 3.713589 3.694848 2.420329 2.484793 2.961859 16 C 3.609524 2.337200 3.598727 2.812353 3.200839 17 C 4.722365 1.343727 3.984434 4.133232 4.414727 18 C 5.646676 2.403808 3.560238 5.049289 5.359413 19 C 5.833093 3.575944 2.341465 4.851925 5.129944 20 C 5.126791 4.059440 1.354107 3.792130 4.070787 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744090 5.042026 4.683791 2.908120 3.875443 23 C 1.715412 6.065291 7.077028 4.513219 5.439961 24 C 2.543862 6.208348 6.676887 4.944743 5.919674 25 C 3.990067 7.230749 7.727474 6.398917 7.376424 26 C 4.707695 8.084759 9.060942 7.371264 8.335127 27 C 6.081495 9.172631 10.102890 8.701565 9.672020 28 C 6.769286 9.493685 9.994008 9.168740 10.147323 29 C 6.299595 8.784902 8.808348 8.415628 9.384826 30 C 4.983984 7.643130 7.597538 7.032096 8.000715 31 C 8.199165 10.752522 11.250061 10.594955 11.573455 32 H 7.348288 6.913420 5.481550 4.582493 3.630790 33 H 7.407091 7.256103 2.722824 4.920362 4.568586 34 H 3.018990 2.587717 4.475008 2.443320 2.843018 35 H 6.279964 2.671054 4.491476 6.024798 6.383384 36 H 3.735305 5.613930 3.060461 3.328287 4.062845 37 H 2.445412 6.676681 8.112295 5.281770 6.153009 38 H 4.433767 8.072417 9.397438 7.233146 8.164635 39 H 6.778373 9.919219 11.115797 9.496811 10.454673 40 H 7.123290 9.275035 8.949860 9.027845 9.979262 41 H 4.916615 7.243001 6.675360 6.577026 7.518388 42 H 5.273356 6.493378 2.225706 3.351813 3.511001 43 H 4.671559 6.974384 3.801275 2.604185 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631976 6.149757 0.000000 10 N 15.705918 14.236568 13.662383 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204706 14.605946 13 C 3.609113 2.433020 1.453472 4.887415 12.313867 14 C 4.484046 2.893494 2.443257 3.775367 11.367907 15 C 4.974074 3.807950 3.319598 3.611056 10.982764 16 C 5.599182 4.308719 4.240187 4.037022 11.148571 17 C 6.198077 5.269852 5.174629 4.841715 11.403576 18 C 6.475143 5.939009 5.545599 5.117071 11.272024 19 C 5.720282 5.424992 4.768230 5.065565 11.466709 20 C 4.817864 4.332869 3.561522 4.532449 11.479163 21 C 5.799716 4.359280 3.772981 2.408598 9.944045 22 C 7.094276 5.403924 5.045812 1.298885 8.870303 23 C 9.187036 7.245255 7.168324 2.302650 7.767993 24 C 9.313552 7.569922 7.251206 1.377489 6.861097 25 C 10.645629 8.982815 8.577719 2.458129 5.386656 26 C 11.820883 10.043162 9.749495 3.742776 4.826613 27 C 13.056426 11.343071 10.980753 4.877946 3.505863 28 C 13.239022 11.693822 11.180682 5.071967 2.591308 29 C 12.209178 10.805583 10.182840 4.218836 3.507076 30 C 10.881577 9.433928 8.844785 2.834656 4.828398 31 C 14.598763 13.098544 12.548483 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203910 33 H 2.148074 3.227087 2.129524 7.349036 14.523694 34 H 5.898958 4.286032 4.496366 4.125130 11.235861 35 H 7.515010 7.022001 6.627652 5.553731 11.027596 36 H 6.057248 4.903720 4.051112 2.561358 9.696415 37 H 10.039074 8.014598 8.054806 3.345516 7.736194 38 H 11.859224 9.957866 9.806438 4.102643 5.627230 39 H 13.964180 12.180576 11.887445 5.843177 3.487070 40 H 12.529887 11.279824 10.551541 4.847626 3.489266 41 H 10.106939 8.806849 8.110558 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952370 12.116584 43 H 4.151385 2.776224 2.082903 5.064225 12.354626 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612093 1.516165 0.000000 15 C 4.733863 4.148415 2.692118 1.562800 0.000000 16 C 5.135422 5.062743 3.899768 2.590203 1.481175 17 C 5.873285 5.756848 4.988720 3.820901 2.452508 18 C 6.446921 5.898198 5.303716 4.366318 2.817750 19 C 5.908798 4.980181 4.497921 3.874426 2.430282 20 C 4.962118 3.929157 3.172672 2.669600 1.471204 21 C 5.507347 4.805588 2.594816 1.469419 1.578237 22 C 6.626136 6.180050 3.870022 2.618386 2.688002 23 C 8.501444 8.398477 6.064269 4.790682 4.901800 24 C 8.810888 8.385425 6.021025 4.834206 4.745743 25 C 10.214052 9.657926 7.295287 6.185319 5.980042 26 C 11.294251 10.884062 8.492237 7.339921 7.191235 27 C 12.587411 12.074359 9.688753 8.585265 8.365415 28 C 12.907222 12.178742 9.850799 8.844017 8.517356 29 C 11.982254 11.103924 8.846894 7.919595 7.529584 30 C 10.617994 9.800996 7.521629 6.551890 6.203131 31 C 14.304297 13.514312 11.206625 10.236483 9.873617 32 H 1.080538 3.135850 4.464264 4.895188 5.516716 33 H 3.149724 1.079865 2.881251 4.052968 4.429370 34 H 5.197869 5.478172 4.174150 2.767360 2.220291 35 H 7.509680 6.948081 6.340769 5.367477 3.807618 36 H 5.982678 4.912567 2.752881 2.177942 2.208630 37 H 9.265398 9.315596 7.003099 5.730340 5.880439 38 H 11.218145 11.004184 8.611632 7.405232 7.360608 39 H 13.435035 13.015380 10.612756 9.482979 9.299256 40 H 12.413949 11.378528 9.215805 8.391887 7.930355 41 H 9.946792 8.985462 6.790985 5.916730 5.504231 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891548 3.182351 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646717 2.647994 22 C 3.122325 4.173995 4.696524 4.618987 3.883265 23 C 4.786221 5.660621 6.399999 6.679888 6.159913 24 C 4.871952 5.629632 6.067505 6.226508 5.782662 25 C 6.121228 6.705881 6.956759 7.135492 6.839549 26 C 7.173912 7.732709 8.093670 8.394717 8.132304 27 C 8.379971 8.837858 9.065731 9.362264 9.189594 28 C 8.676004 9.047790 9.053140 9.244817 9.144812 29 C 7.835485 8.194318 8.057974 8.123260 8.022563 30 C 6.531746 6.990786 6.951208 6.992612 6.791903 31 C 10.036792 10.337403 10.259322 10.453220 10.421479 32 H 5.687590 6.360046 7.060138 6.670659 5.822029 33 H 5.510844 6.108048 5.998492 4.906516 3.911571 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391351 4.388036 3.711106 2.720456 37 H 5.619652 6.443307 7.270281 7.651881 7.172026 38 H 7.210882 7.831773 8.375069 8.754565 8.441076 39 H 9.229902 9.681200 9.979947 10.342334 10.178115 40 H 8.337605 8.617667 8.304279 8.276539 8.242159 41 H 5.999823 6.446840 6.264051 6.158161 5.942510 42 H 4.300111 5.231667 5.249865 4.237855 2.939467 43 H 4.683445 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049096 9.481731 10.915903 33 H 5.014364 6.460997 8.788464 8.612000 9.788729 34 H 2.959984 3.087634 4.335753 4.719753 6.058501 35 H 4.902219 5.340561 6.806814 6.389189 7.097583 36 H 1.084787 2.123878 4.473733 3.903870 4.933684 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453726 3.723103 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478416 6.206917 7.348784 43 H 3.054079 4.067474 6.032201 6.075725 7.344305 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252100 13.650153 12.783016 11.407890 33 H 11.075734 12.195940 12.177825 11.026698 9.779167 34 H 6.969141 8.247134 8.713365 8.012058 6.689563 35 H 8.171670 9.030411 8.948839 7.984134 7.003273 36 H 6.264241 7.322200 7.297138 6.197576 4.909176 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628209 9.735037 9.742242 8.635591 7.371079 43 H 8.468408 9.671497 9.894830 8.958967 7.647878 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464782 4.164852 0.000000 34 H 10.104910 5.615483 6.075245 0.000000 35 H 10.069679 8.092432 6.992960 4.187331 0.000000 36 H 8.611038 6.910829 4.891510 3.968931 5.151656 37 H 6.630389 9.733333 9.761093 5.043114 7.621777 38 H 4.579740 11.774684 11.296365 6.846436 8.506013 39 H 2.672691 14.056940 13.177973 9.017527 9.920855 40 H 2.673503 13.263415 11.200774 8.633035 8.174096 41 H 4.595034 10.788727 8.889310 6.303674 6.364949 42 H 11.044045 5.197641 2.576499 4.785607 6.232283 43 H 11.248723 4.794998 3.549548 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628210 2.245095 0.000000 39 H 8.326084 4.696558 2.451927 0.000000 40 H 6.506364 6.336502 4.950084 4.296197 0.000000 41 H 4.090016 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481376 8.878838 10.711908 8.882085 43 H 3.188510 6.905884 8.532999 10.555668 9.373338 41 42 43 41 H 0.000000 42 H 6.532801 0.000000 43 H 6.992944 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193388 0.0637134 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027738438 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000028 -0.000022 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2154 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1875 37. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001040 0.000000246 -0.000000425 2 9 0.000000381 0.000001889 -0.000000471 3 9 0.000001124 -0.000000311 0.000000645 4 8 -0.000000634 -0.000000142 -0.000000082 5 1 -0.000000553 -0.000000156 -0.000000254 6 7 0.000000648 -0.000000470 0.000000389 7 7 -0.000000028 -0.000000354 0.000000162 8 7 0.000000323 -0.000000586 0.000000192 9 7 -0.000000186 -0.000000196 -0.000000064 10 7 -0.000000371 -0.000000176 -0.000000078 11 6 0.000000151 -0.000000302 0.000000059 12 6 0.000000743 -0.000000704 0.000000696 13 6 0.000000246 -0.000000860 0.000000291 14 6 0.000000020 -0.000000201 0.000000069 15 6 0.000000277 0.000000275 -0.000000106 16 6 0.000000375 0.000000845 -0.000000068 17 6 0.000000941 0.000001320 0.000000005 18 6 0.000001135 0.000001101 0.000000010 19 6 0.000001716 0.000000817 0.000000329 20 6 0.000001408 0.000000089 0.000000313 21 6 0.000000057 -0.000000264 0.000000196 22 6 -0.000000284 -0.000000131 -0.000000110 23 6 -0.000001226 0.000000107 -0.000000416 24 6 -0.000000700 -0.000000010 -0.000000245 25 6 -0.000000653 -0.000000046 -0.000000240 26 6 -0.000001087 0.000000071 -0.000000296 27 6 -0.000000973 0.000000203 -0.000000384 28 6 -0.000000509 -0.000000074 -0.000000087 29 6 -0.000000118 -0.000000399 0.000000141 30 6 -0.000000131 -0.000000103 0.000000061 31 6 -0.000000363 -0.000000245 -0.000000283 32 1 -0.000000052 -0.000000010 -0.000000020 33 1 0.000001151 -0.000000971 0.000000652 34 1 -0.000000179 0.000001013 -0.000000355 35 1 0.000001515 0.000001649 0.000000071 36 1 0.000000387 -0.000000610 0.000000292 37 1 -0.000001624 0.000000312 -0.000000663 38 1 -0.000001506 0.000000226 -0.000000611 39 1 -0.000001374 0.000000171 -0.000000566 40 1 0.000000384 -0.000000406 0.000000234 41 1 0.000000252 -0.000000347 0.000000203 42 1 0.000000583 -0.000001069 0.000000505 43 1 -0.000000224 -0.000001193 0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000633 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 0.000000056 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 29 33 37 DE= -1.82D-11 DEPred=-4.44D-12 R= 4.10D+00 Trust test= 4.10D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00019 0.00271 0.00336 0.00514 0.00873 Eigenvalues --- 0.01216 0.01486 0.01541 0.01565 0.01806 Eigenvalues --- 0.01868 0.01918 0.01958 0.02035 0.02106 Eigenvalues --- 0.02119 0.02169 0.02171 0.02194 0.02207 Eigenvalues --- 0.02214 0.02233 0.02244 0.02266 0.02427 Eigenvalues --- 0.02431 0.02473 0.02549 0.02573 0.02615 Eigenvalues --- 0.02859 0.03632 0.04356 0.05233 0.05618 Eigenvalues --- 0.05720 0.05842 0.06290 0.06719 0.07461 Eigenvalues --- 0.07934 0.08427 0.09222 0.10088 0.12492 Eigenvalues --- 0.13106 0.13940 0.15727 0.15842 0.15922 Eigenvalues --- 0.15977 0.15999 0.16007 0.16010 0.16105 Eigenvalues --- 0.16441 0.17643 0.19601 0.19848 0.21000 Eigenvalues --- 0.22011 0.22469 0.22856 0.22897 0.23889 Eigenvalues --- 0.24007 0.24295 0.24329 0.24431 0.24993 Eigenvalues --- 0.25209 0.25830 0.25898 0.26710 0.28028 Eigenvalues --- 0.29207 0.29905 0.31645 0.31919 0.32545 Eigenvalues --- 0.33284 0.33887 0.34443 0.34968 0.35050 Eigenvalues --- 0.35119 0.35296 0.35373 0.35408 0.35452 Eigenvalues --- 0.35476 0.35622 0.35638 0.35678 0.35873 Eigenvalues --- 0.36039 0.36208 0.36597 0.40355 0.42398 Eigenvalues --- 0.42753 0.43327 0.44610 0.46039 0.46213 Eigenvalues --- 0.46832 0.47911 0.48235 0.49222 0.49550 Eigenvalues --- 0.50594 0.51428 0.52262 0.52361 0.53124 Eigenvalues --- 0.54371 0.56370 0.56729 0.58883 0.60536 Eigenvalues --- 0.64997 0.66817 1.33642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.54855386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16608 0.83392 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 -0.00000 0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 -0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 0.00000 -0.00000 2.55747 R8 2.49529 0.00000 -0.00000 0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 -0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 0.00000 2.18702 R16 2.04192 -0.00000 -0.00000 0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 -0.00000 0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 0.00000 2.95326 R22 2.77680 0.00000 -0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 -0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 -0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73769 0.00000 -0.00000 0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 -0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 0.00000 2.79147 R33 2.04995 -0.00000 -0.00000 0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 -0.00000 0.00000 2.57971 R35 2.03996 0.00000 -0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 -0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 -0.00000 0.00000 2.64264 R39 2.61413 -0.00000 -0.00000 0.00000 -0.00000 2.61413 R40 2.04804 0.00000 -0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 0.00000 2.04801 R43 2.64046 -0.00000 -0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 -0.00000 0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04823 R47 2.04574 -0.00000 -0.00000 0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 -0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 -0.00000 0.00000 1.87018 A3 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D109 -0.00016 0.00000 -0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D111 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.898735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704788 5.287713 7.303582 2 9 0 -1.133233 7.890976 3.766136 3 9 0 3.822600 9.715660 3.919589 4 8 0 3.136760 5.682794 4.877086 5 1 0 3.383846 5.429994 3.961536 6 7 0 5.344240 7.383666 0.976041 7 7 0 4.519328 5.987252 2.532660 8 7 0 5.005887 7.108924 3.116844 9 7 0 2.010132 7.549706 8.469477 10 7 0 -0.422617 9.362524 15.450270 11 6 0 4.742448 6.202933 1.250430 12 6 0 5.487707 7.927062 2.170919 13 6 0 4.928924 7.269552 4.559362 14 6 0 3.522456 6.995625 5.054910 15 6 0 2.376018 8.048015 4.911734 16 6 0 1.037594 7.525828 4.551425 17 6 0 0.081575 8.356598 4.102350 18 6 0 0.274804 9.788489 4.207915 19 6 0 1.550898 10.215998 4.186961 20 6 0 2.585963 9.400618 4.372450 21 6 0 3.025140 7.624232 6.286463 22 6 0 2.275303 6.935005 7.356405 23 6 0 1.066970 5.490198 8.883083 24 6 0 1.322289 6.746502 9.352206 25 6 0 0.939915 7.292737 10.667431 26 6 0 0.257185 6.517372 11.611107 27 6 0 -0.095434 7.044535 12.840490 28 6 0 0.233006 8.368266 13.148861 29 6 0 0.915180 9.152638 12.215177 30 6 0 1.262817 8.615131 10.987744 31 6 0 -0.129874 8.918741 14.422286 32 1 0 4.461222 5.483674 0.494692 33 1 0 5.921474 8.890498 2.393955 34 1 0 0.833427 6.470133 4.665984 35 1 0 -0.580705 10.406739 4.473368 36 1 0 3.628623 8.430185 6.690207 37 1 0 0.550476 4.677668 9.371298 38 1 0 -0.004114 5.489108 11.389824 39 1 0 -0.624131 6.436034 13.564877 40 1 0 1.169486 10.178698 12.454599 41 1 0 1.791053 9.216230 10.258649 42 1 0 5.264838 8.271435 4.807239 43 1 0 5.590740 6.540312 5.033380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229232 0.000000 3 F 5.961816 5.283304 0.000000 4 O 2.845086 4.933875 4.201331 0.000000 5 H 3.742826 5.147681 4.308270 0.981423 0.000000 6 N 7.594498 7.071043 4.051920 4.794172 4.071014 7 N 5.583251 6.090737 4.038568 2.738709 1.908283 8 N 5.634078 6.222699 2.973153 2.936994 2.482605 9 N 2.563037 5.667330 5.355173 4.202371 5.167378 10 N 9.354062 11.797857 12.292404 11.747416 12.725760 11 C 6.834154 6.610742 4.506638 4.000177 3.129430 12 C 6.900788 6.810497 3.004915 4.229306 3.723961 13 C 4.674771 6.145334 2.759839 2.414663 2.475608 14 C 3.358185 4.913048 2.962707 1.379821 1.914649 15 C 3.713590 3.694848 2.420329 2.484793 2.961861 16 C 3.609525 2.337200 3.598728 2.812353 3.200841 17 C 4.722368 1.343727 3.984435 4.133232 4.414729 18 C 5.646680 2.403808 3.560238 5.049289 5.359414 19 C 5.833096 3.575945 2.341464 4.851925 5.129946 20 C 5.126792 4.059441 1.354107 3.792130 4.070789 21 C 2.870049 4.869833 3.257623 2.401662 3.216929 22 C 1.744090 5.042027 4.683789 2.908120 3.875443 23 C 1.715412 6.065293 7.077026 4.513218 5.439960 24 C 2.543862 6.208349 6.676885 4.944743 5.919674 25 C 3.990067 7.230747 7.727471 6.398917 7.376424 26 C 4.707695 8.084777 9.060942 7.371262 8.335126 27 C 6.081495 9.172644 10.102890 8.701564 9.672019 28 C 6.769286 9.493679 9.994004 9.168740 10.147323 29 C 6.299595 8.784878 8.808341 8.415629 9.384827 30 C 4.983984 7.643106 7.597531 7.032097 8.000716 31 C 8.199164 10.752514 11.250056 10.594955 11.573455 32 H 7.348286 6.913421 5.481557 4.582492 3.630789 33 H 7.407087 7.256088 2.722815 4.920359 4.568583 34 H 3.018991 2.587717 4.475009 2.443319 2.843021 35 H 6.279969 2.671053 4.491476 6.024798 6.383386 36 H 3.735305 5.613931 3.060458 3.328287 4.062845 37 H 2.445413 6.676682 8.112293 5.281769 6.153008 38 H 4.433766 8.072454 9.397441 7.233143 8.164633 39 H 6.778372 9.919243 11.115798 9.496809 10.454672 40 H 7.123290 9.274998 8.949850 9.027847 9.979263 41 H 4.916616 7.242960 6.675350 6.577029 7.518390 42 H 5.273356 6.493378 2.225704 3.351813 3.511001 43 H 4.671557 6.974383 3.801274 2.604185 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631978 6.149757 0.000000 10 N 15.705917 14.236571 13.662385 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204704 14.605946 13 C 3.609113 2.433019 1.453472 4.887416 12.313870 14 C 4.484043 2.893496 2.443257 3.775367 11.367907 15 C 4.974070 3.807954 3.319598 3.611055 10.982761 16 C 5.599176 4.308724 4.240186 4.037020 11.148565 17 C 6.198068 5.269857 5.174627 4.841715 11.403569 18 C 6.475134 5.939013 5.545598 5.117072 11.272018 19 C 5.720276 5.424996 4.768229 5.065566 11.466705 20 C 4.817861 4.332874 3.561522 4.532448 11.479159 21 C 5.799713 4.359282 3.772981 2.408598 9.944046 22 C 7.094273 5.403925 5.045812 1.298885 8.870303 23 C 9.187033 7.245255 7.168323 2.302650 7.767993 24 C 9.313550 7.569923 7.251206 1.377489 6.861097 25 C 10.645627 8.982817 8.577720 2.458129 5.386656 26 C 11.820880 10.043162 9.749492 3.742776 4.826613 27 C 13.056424 11.343070 10.980752 4.877946 3.505863 28 C 13.239021 11.693823 11.180684 5.071967 2.591308 29 C 12.209177 10.805587 10.182844 4.218837 3.507076 30 C 10.881576 9.433931 8.844789 2.834657 4.828398 31 C 14.598762 13.098546 12.548485 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203910 33 H 2.148074 3.227087 2.129524 7.349033 14.523693 34 H 5.898953 4.286037 4.496366 4.125127 11.235853 35 H 7.515001 7.022005 6.627650 5.553734 11.027591 36 H 6.057247 4.903721 4.051112 2.561358 9.696417 37 H 10.039071 8.014598 8.054806 3.345516 7.736193 38 H 11.859221 9.957864 9.806432 4.102643 5.627230 39 H 13.964177 12.180575 11.887442 5.843177 3.487070 40 H 12.529887 11.279829 10.551547 4.847627 3.489266 41 H 10.106939 8.806855 8.110565 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116589 43 H 4.151386 2.776221 2.082902 5.064226 12.354632 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612090 1.516165 0.000000 15 C 4.733864 4.148410 2.692118 1.562800 0.000000 16 C 5.135422 5.062737 3.899768 2.590203 1.481175 17 C 5.873285 5.756839 4.988720 3.820901 2.452508 18 C 6.446920 5.898188 5.303715 4.366319 2.817750 19 C 5.908799 4.980173 4.497921 3.874427 2.430282 20 C 4.962120 3.929151 3.172672 2.669600 1.471204 21 C 5.507347 4.805585 2.594816 1.469419 1.578237 22 C 6.626135 6.180047 3.870023 2.618386 2.688002 23 C 8.501443 8.398474 6.064269 4.790681 4.901800 24 C 8.810888 8.385423 6.021026 4.834206 4.745743 25 C 10.214051 9.657924 7.295289 6.185320 5.980041 26 C 11.294250 10.884059 8.492233 7.339920 7.191239 27 C 12.587410 12.074356 9.688751 8.585265 8.365418 28 C 12.907222 12.178742 9.850802 8.844018 8.517354 29 C 11.982255 11.103926 8.846901 7.919597 7.529577 30 C 10.617995 9.800997 7.521637 6.551891 6.203123 31 C 14.304297 13.514312 11.206629 10.236484 9.873614 32 H 1.080538 3.135850 4.464263 4.895189 5.516718 33 H 3.149724 1.079865 2.881252 4.052964 4.429362 34 H 5.197870 5.478167 4.174150 2.767360 2.220290 35 H 7.509679 6.948071 6.340769 5.367478 3.807618 36 H 5.982678 4.912565 2.752881 2.177942 2.208629 37 H 9.265396 9.315593 7.003099 5.730340 5.880439 38 H 11.218142 11.004178 8.611624 7.405230 7.360617 39 H 13.435034 13.015376 10.612751 9.482978 9.299262 40 H 12.413951 11.378531 9.215817 8.391890 7.930344 41 H 9.946793 8.985465 6.790998 5.916733 5.504218 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182354 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349249 1.330643 0.000000 21 C 2.640148 3.737818 4.070470 3.646718 2.647994 22 C 3.122325 4.173996 4.696527 4.618989 3.883265 23 C 4.786221 5.660623 6.400002 6.679891 6.159914 24 C 4.871951 5.629633 6.067507 6.226510 5.782662 25 C 6.121226 6.705880 6.956759 7.135493 6.839548 26 C 7.173920 7.732723 8.093687 8.394729 8.132310 27 C 8.379976 8.837869 9.065744 9.362273 9.189598 28 C 8.676000 9.047785 9.053137 9.244815 9.144809 29 C 7.835471 8.194299 8.057955 8.123246 8.022554 30 C 6.531731 6.990766 6.951188 6.992597 6.791893 31 C 10.036787 10.337397 10.259318 10.453217 10.421476 32 H 5.687592 6.360048 7.060139 6.670662 5.822033 33 H 5.510833 6.108035 5.998477 4.906501 3.911560 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391352 4.388038 3.711107 2.720456 37 H 5.619651 6.443308 7.270284 7.651883 7.172026 38 H 7.210901 7.831802 8.375100 8.754587 8.441087 39 H 9.229914 9.681219 9.979969 10.342350 10.178123 40 H 8.337583 8.617636 8.304247 8.276516 8.242145 41 H 5.999797 6.446805 6.264014 6.158134 5.942492 42 H 4.300112 5.231667 5.249865 4.237856 2.939467 43 H 4.683445 5.875084 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346272 9.049094 9.481730 10.915903 33 H 5.014360 6.460993 8.788460 8.611997 9.788727 34 H 2.959983 3.087633 4.335751 4.719751 6.058497 35 H 4.902222 5.340564 6.806820 6.389193 7.097585 36 H 1.084787 2.123878 4.473734 3.903870 4.933685 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307093 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402270 41 H 4.453727 3.723104 4.037299 2.672252 2.142747 42 H 2.761018 4.149893 6.478416 6.206919 7.348786 43 H 3.054080 4.067474 6.032201 6.075726 7.344307 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252100 13.650153 12.783016 11.407890 33 H 11.075730 12.195936 12.177824 11.026700 9.779168 34 H 6.969147 8.247137 8.713358 8.012043 6.689547 35 H 8.171692 9.030429 8.948837 7.984113 7.003251 36 H 6.264240 7.322199 7.297140 6.197580 4.909182 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628206 9.735036 9.742246 8.635600 7.371088 43 H 8.468401 9.671493 9.894834 8.958980 7.647891 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464782 4.164851 0.000000 34 H 10.104903 5.615485 6.075237 0.000000 35 H 10.069675 8.092433 6.992945 4.187331 0.000000 36 H 8.611040 6.910830 4.891507 3.968930 5.151659 37 H 6.630389 9.733331 9.761090 5.043112 7.621781 38 H 4.579740 11.774684 11.296359 6.846453 8.506052 39 H 2.672691 14.056940 13.177968 9.017535 9.920884 40 H 2.673503 13.263415 11.200777 8.633013 8.174059 41 H 4.595033 10.788727 8.889313 6.303649 6.364906 42 H 11.044050 5.197641 2.576500 4.785608 6.232284 43 H 11.248728 4.794996 3.549553 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628206 2.245095 0.000000 39 H 8.326082 4.696558 2.451927 0.000000 40 H 6.506371 6.336501 4.950084 4.296198 0.000000 41 H 4.090025 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481377 8.878830 10.711904 8.882099 43 H 3.188510 6.905884 8.532983 10.555659 9.373357 41 42 43 41 H 0.000000 42 H 6.532816 0.000000 43 H 6.992967 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028936298 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000019 0.000016 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2668 584. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1534. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1760 1321. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 4 cycles NFock= 4 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 -0.000001055 0.000000157 -0.000000417 2 9 0.000000595 0.000001930 -0.000000391 3 9 0.000001467 -0.000000227 0.000000492 4 8 -0.000000587 -0.000000091 -0.000000100 5 1 -0.000000548 -0.000000094 -0.000000222 6 7 0.000000720 -0.000000478 0.000000418 7 7 -0.000000142 -0.000000404 0.000000066 8 7 0.000000290 -0.000000669 0.000000234 9 7 -0.000000259 -0.000000164 -0.000000049 10 7 -0.000000343 -0.000000216 -0.000000142 11 6 0.000000150 -0.000000236 0.000000161 12 6 0.000000807 -0.000000677 0.000000489 13 6 0.000000142 -0.000000879 0.000000392 14 6 0.000000016 -0.000000261 0.000000114 15 6 0.000000496 0.000000054 0.000000078 16 6 0.000000231 0.000000838 -0.000000171 17 6 0.000000684 0.000001488 -0.000000165 18 6 0.000001364 0.000001214 0.000000097 19 6 0.000001295 0.000000675 0.000000330 20 6 0.000001089 0.000000243 0.000000388 21 6 0.000000131 -0.000000315 0.000000146 22 6 -0.000000333 -0.000000117 -0.000000099 23 6 -0.000001180 0.000000164 -0.000000442 24 6 -0.000000689 -0.000000013 -0.000000258 25 6 -0.000000644 -0.000000040 -0.000000216 26 6 -0.000001106 0.000000107 -0.000000395 27 6 -0.000001031 0.000000106 -0.000000403 28 6 -0.000000499 -0.000000100 -0.000000110 29 6 -0.000000032 -0.000000309 0.000000099 30 6 -0.000000091 -0.000000211 0.000000041 31 6 -0.000000435 -0.000000137 -0.000000078 32 1 -0.000000060 -0.000000021 -0.000000021 33 1 0.000001181 -0.000000957 0.000000690 34 1 -0.000000177 0.000000915 -0.000000350 35 1 0.000001614 0.000001555 0.000000053 36 1 0.000000401 -0.000000591 0.000000307 37 1 -0.000001600 0.000000322 -0.000000668 38 1 -0.000001544 0.000000257 -0.000000628 39 1 -0.000001418 0.000000198 -0.000000564 40 1 0.000000417 -0.000000422 0.000000270 41 1 0.000000289 -0.000000359 0.000000210 42 1 0.000000589 -0.000001026 0.000000519 43 1 -0.000000192 -0.000001207 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000032 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 29 33 38 DE= 2.86D-11 DEPred=-1.90D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00212 0.00321 0.00361 0.00861 Eigenvalues --- 0.01210 0.01500 0.01556 0.01563 0.01806 Eigenvalues --- 0.01865 0.01923 0.01949 0.02047 0.02092 Eigenvalues --- 0.02119 0.02167 0.02170 0.02188 0.02207 Eigenvalues --- 0.02214 0.02233 0.02240 0.02252 0.02416 Eigenvalues --- 0.02424 0.02470 0.02542 0.02573 0.02615 Eigenvalues --- 0.02869 0.03678 0.04262 0.05155 0.05527 Eigenvalues --- 0.05705 0.05833 0.06309 0.06673 0.07459 Eigenvalues --- 0.08033 0.08350 0.09211 0.10113 0.12050 Eigenvalues --- 0.13071 0.13595 0.15717 0.15850 0.15919 Eigenvalues --- 0.15967 0.15999 0.16005 0.16010 0.16094 Eigenvalues --- 0.16501 0.17654 0.19589 0.19831 0.20908 Eigenvalues --- 0.22003 0.22427 0.22874 0.22884 0.23885 Eigenvalues --- 0.24006 0.24294 0.24302 0.24475 0.24984 Eigenvalues --- 0.25211 0.25656 0.25883 0.26526 0.27955 Eigenvalues --- 0.29055 0.29898 0.31432 0.31836 0.32572 Eigenvalues --- 0.33272 0.33876 0.34408 0.34885 0.35041 Eigenvalues --- 0.35143 0.35285 0.35366 0.35404 0.35465 Eigenvalues --- 0.35482 0.35625 0.35634 0.35648 0.35853 Eigenvalues --- 0.36016 0.36179 0.36622 0.40405 0.42286 Eigenvalues --- 0.42755 0.43519 0.44002 0.46023 0.46290 Eigenvalues --- 0.46903 0.48065 0.48305 0.49206 0.49530 Eigenvalues --- 0.50572 0.51401 0.52129 0.52214 0.52974 Eigenvalues --- 0.54286 0.56183 0.56766 0.58972 0.60594 Eigenvalues --- 0.64922 0.66731 1.28359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.81597634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60440 0.39560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 -0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 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0.00000 2.51455 R32 2.79147 -0.00000 -0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 -0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 -0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 -0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 -0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 -0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 -0.00000 0.00000 0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 -0.00000 0.00000 0.00000 2.04823 R47 2.04574 0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 -0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 -0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 -0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 -0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28107 -0.00000 -0.00000 0.00000 -0.00000 2.28106 A8 1.95535 0.00000 -0.00000 0.00000 0.00000 1.95535 A9 1.99863 0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 -0.00000 -0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 -0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 -0.00000 -0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 -0.00000 -0.00000 -0.00000 -0.00000 1.95976 A19 1.87489 -0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 -0.00000 0.00000 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3.05693 D55 -2.49214 -0.00000 0.00000 -0.00000 -0.00000 -2.49214 D56 0.50583 -0.00000 0.00000 -0.00000 -0.00000 0.50583 D57 1.22438 0.00000 0.00000 -0.00000 0.00000 1.22438 D58 -2.06083 -0.00000 0.00000 -0.00000 0.00000 -2.06083 D59 -0.20589 -0.00000 0.00000 0.00000 0.00000 -0.20589 D60 -2.56108 -0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 -0.00000 -0.00000 -0.00000 -0.00000 2.31623 D62 -0.03896 -0.00000 -0.00000 -0.00000 -0.00000 -0.03896 D63 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02055 -0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 -0.00000 0.00000 -0.00000 0.00000 2.92548 D67 -2.83982 0.00000 0.00000 -0.00000 -0.00000 -2.83982 D68 0.48938 -0.00000 0.00000 -0.00000 -0.00000 0.48938 D69 0.49329 0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46069 0.00000 0.00000 -0.00000 -0.00000 -2.46069 D71 -0.26551 0.00000 -0.00000 0.00000 0.00000 -0.26550 D72 2.67514 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00182 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D93 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D96 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 -0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D107 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 -0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 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 0.000008 0.000004 NO Predicted change in Energy=-5.219944D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704791 5.287713 7.303582 2 9 0 -1.133235 7.890969 3.766137 3 9 0 3.822595 9.715662 3.919587 4 8 0 3.136763 5.682795 4.877088 5 1 0 3.383849 5.429994 3.961538 6 7 0 5.344238 7.383667 0.976041 7 7 0 4.519333 5.987251 2.532661 8 7 0 5.005888 7.108926 3.116844 9 7 0 2.010131 7.549707 8.469476 10 7 0 -0.422614 9.362523 15.450271 11 6 0 4.742452 6.202932 1.250431 12 6 0 5.487704 7.927065 2.170918 13 6 0 4.928924 7.269555 4.559362 14 6 0 3.522457 6.995626 5.054910 15 6 0 2.376017 8.048014 4.911732 16 6 0 1.037593 7.525824 4.551425 17 6 0 0.081572 8.356594 4.102351 18 6 0 0.274799 9.788485 4.207914 19 6 0 1.550893 10.215996 4.186960 20 6 0 2.585959 9.400618 4.372449 21 6 0 3.025139 7.624233 6.286463 22 6 0 2.275304 6.935006 7.356405 23 6 0 1.066972 5.490198 8.883084 24 6 0 1.322289 6.746503 9.352206 25 6 0 0.939915 7.292738 10.667430 26 6 0 0.257171 6.517378 11.611100 27 6 0 -0.095446 7.044540 12.840484 28 6 0 0.233007 8.368266 13.148861 29 6 0 0.915194 9.152634 12.215183 30 6 0 1.262830 8.615127 10.987749 31 6 0 -0.129871 8.918741 14.422286 32 1 0 4.461229 5.483671 0.494694 33 1 0 5.921466 8.890504 2.393952 34 1 0 0.833429 6.470129 4.665985 35 1 0 -0.580711 10.406733 4.473367 36 1 0 3.628621 8.430188 6.690206 37 1 0 0.550481 4.677666 9.371300 38 1 0 -0.004139 5.489117 11.389813 39 1 0 -0.624154 6.436042 13.564867 40 1 0 1.169511 10.178690 12.454610 41 1 0 1.791076 9.216223 10.258659 42 1 0 5.264836 8.271439 4.807238 43 1 0 5.590742 6.540318 5.033381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229231 0.000000 3 F 5.961816 5.283304 0.000000 4 O 2.845085 4.933876 4.201332 0.000000 5 H 3.742825 5.147682 4.308272 0.981423 0.000000 6 N 7.594497 7.071043 4.051921 4.794172 4.071014 7 N 5.583251 6.090742 4.038571 2.738710 1.908285 8 N 5.634078 6.222700 2.973155 2.936994 2.482606 9 N 2.563037 5.667329 5.355173 4.202370 5.167378 10 N 9.354061 11.797858 12.292403 11.747415 12.725759 11 C 6.834153 6.610745 4.506640 4.000178 3.129431 12 C 6.900786 6.810496 3.004914 4.229306 3.723962 13 C 4.674770 6.145334 2.759840 2.414663 2.475608 14 C 3.358184 4.913048 2.962707 1.379821 1.914649 15 C 3.713590 3.694848 2.420329 2.484793 2.961862 16 C 3.609524 2.337200 3.598728 2.812353 3.200842 17 C 4.722367 1.343727 3.984435 4.133232 4.414731 18 C 5.646679 2.403808 3.560238 5.049289 5.359416 19 C 5.833095 3.575945 2.341465 4.851925 5.129948 20 C 5.126791 4.059441 1.354107 3.792131 4.070790 21 C 2.870049 4.869832 3.257623 2.401662 3.216929 22 C 1.744089 5.042026 4.683788 2.908119 3.875443 23 C 1.715412 6.065291 7.077026 4.513217 5.439959 24 C 2.543862 6.208347 6.676884 4.944742 5.919673 25 C 3.990067 7.230746 7.727470 6.398916 7.376423 26 C 4.707695 8.084766 9.060940 7.371262 8.335126 27 C 6.081495 9.172635 10.102888 8.701563 9.672018 28 C 6.769286 9.493679 9.994004 9.168739 10.147322 29 C 6.299595 8.784887 8.808342 8.415628 9.384826 30 C 4.983984 7.643116 7.597532 7.032096 8.000715 31 C 8.199164 10.752515 11.250056 10.594954 11.573454 32 H 7.348287 6.913426 5.481560 4.582493 3.630790 33 H 7.407086 7.256085 2.722812 4.920359 4.568584 34 H 3.018990 2.587717 4.475009 2.443319 2.843021 35 H 6.279968 2.671053 4.491476 6.024798 6.383387 36 H 3.735305 5.613930 3.060457 3.328286 4.062845 37 H 2.445413 6.676681 8.112293 5.281768 6.153007 38 H 4.433766 8.072434 9.397438 7.233143 8.164633 39 H 6.778372 9.919228 11.115795 9.496809 10.454671 40 H 7.123290 9.275013 8.949853 9.027845 9.979262 41 H 4.916616 7.242978 6.675353 6.577027 7.518390 42 H 5.273355 6.493378 2.225705 3.351813 3.511001 43 H 4.671557 6.974384 3.801275 2.604186 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631979 6.149757 0.000000 10 N 15.705916 14.236571 13.662384 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204703 14.605945 13 C 3.609113 2.433019 1.453472 4.887416 12.313870 14 C 4.484043 2.893497 2.443257 3.775367 11.367907 15 C 4.974069 3.807956 3.319598 3.611056 10.982762 16 C 5.599176 4.308727 4.240187 4.037020 11.148566 17 C 6.198068 5.269861 5.174628 4.841713 11.403569 18 C 6.475134 5.939017 5.545599 5.117071 11.272019 19 C 5.720276 5.425000 4.768230 5.065565 11.466705 20 C 4.817860 4.332877 3.561523 4.532448 11.479160 21 C 5.799713 4.359283 3.772981 2.408598 9.944046 22 C 7.094272 5.403926 5.045811 1.298885 8.870303 23 C 9.187032 7.245256 7.168323 2.302650 7.767993 24 C 9.313549 7.569924 7.251206 1.377489 6.861097 25 C 10.645626 8.982817 8.577720 2.458129 5.386656 26 C 11.820879 10.043163 9.749493 3.742776 4.826613 27 C 13.056423 11.343071 10.980753 4.877946 3.505863 28 C 13.239020 11.693824 11.180683 5.071967 2.591308 29 C 12.209176 10.805587 10.182843 4.218837 3.507075 30 C 10.881576 9.433932 8.844788 2.834657 4.828398 31 C 14.598762 13.098547 12.548485 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594972 16.203911 33 H 2.148073 3.227087 2.129525 7.349032 14.523692 34 H 5.898952 4.286039 4.496366 4.125126 11.235854 35 H 7.515001 7.022009 6.627651 5.553733 11.027593 36 H 6.057246 4.903722 4.051112 2.561359 9.696417 37 H 10.039069 8.014598 8.054805 3.345517 7.736193 38 H 11.859220 9.957865 9.806435 4.102643 5.627230 39 H 13.964177 12.180576 11.887444 5.843177 3.487070 40 H 12.529886 11.279829 10.551545 4.847626 3.489266 41 H 10.106939 8.806854 8.110563 2.454879 5.645765 42 H 3.933511 3.308623 2.067830 4.952372 12.116588 43 H 4.151386 2.776220 2.082903 5.064227 12.354630 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612089 1.516165 0.000000 15 C 4.733865 4.148408 2.692118 1.562800 0.000000 16 C 5.135424 5.062735 3.899768 2.590203 1.481175 17 C 5.873288 5.756838 4.988720 3.820901 2.452508 18 C 6.446923 5.898187 5.303716 4.366319 2.817750 19 C 5.908802 4.980172 4.497921 3.874427 2.430282 20 C 4.962122 3.929150 3.172673 2.669600 1.471204 21 C 5.507347 4.805584 2.594816 1.469419 1.578237 22 C 6.626135 6.180046 3.870023 2.618385 2.688002 23 C 8.501443 8.398473 6.064269 4.790681 4.901800 24 C 8.810888 8.385422 6.021026 4.834206 4.745743 25 C 10.214051 9.657923 7.295289 6.185320 5.980041 26 C 11.294250 10.884059 8.492235 7.339921 7.191236 27 C 12.587410 12.074355 9.688752 8.585265 8.365416 28 C 12.907223 12.178741 9.850802 8.844018 8.517355 29 C 11.982255 11.103924 8.846899 7.919596 7.529580 30 C 10.617995 9.800995 7.521634 6.551891 6.203127 31 C 14.304297 13.514311 11.206628 10.236484 9.873615 32 H 1.080538 3.135850 4.464263 4.895190 5.516720 33 H 3.149724 1.079865 2.881252 4.052963 4.429359 34 H 5.197871 5.478165 4.174150 2.767360 2.220290 35 H 7.509682 6.948070 6.340770 5.367478 3.807618 36 H 5.982678 4.912564 2.752881 2.177942 2.208629 37 H 9.265396 9.315592 7.003099 5.730340 5.880439 38 H 11.218142 11.004179 8.611628 7.405230 7.360613 39 H 13.435033 13.015376 10.612754 9.482978 9.299258 40 H 12.413951 11.378529 9.215813 8.391889 7.930349 41 H 9.946794 8.985462 6.790993 5.916732 5.504225 42 H 4.147587 2.668041 1.085381 2.173689 2.899330 43 H 3.891546 3.182354 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349249 1.330643 0.000000 21 C 2.640148 3.737818 4.070469 3.646718 2.647994 22 C 3.122324 4.173995 4.696526 4.618988 3.883265 23 C 4.786220 5.660622 6.400001 6.679890 6.159913 24 C 4.871950 5.629631 6.067506 6.226509 5.782661 25 C 6.121225 6.705879 6.956758 7.135491 6.839548 26 C 7.173914 7.732714 8.093677 8.394722 8.132306 27 C 8.379971 8.837861 9.065736 9.362268 9.189595 28 C 8.676000 9.047785 9.053137 9.244815 9.144810 29 C 7.835476 8.194306 8.057963 8.123252 8.022558 30 C 6.531737 6.990774 6.951197 6.992603 6.791897 31 C 10.036787 10.337397 10.259318 10.453217 10.421477 32 H 5.687595 6.360053 7.060144 6.670666 5.822036 33 H 5.510830 6.108031 5.998473 4.906498 3.911556 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391351 4.388037 3.711106 2.720455 37 H 5.619651 6.443307 7.270283 7.651882 7.172026 38 H 7.210890 7.831786 8.375084 8.754576 8.441081 39 H 9.229906 9.681207 9.979957 10.342341 10.178118 40 H 8.337592 8.617649 8.304261 8.276526 8.242151 41 H 5.999809 6.446820 6.264031 6.158146 5.942500 42 H 4.300112 5.231667 5.249865 4.237856 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346273 9.049094 9.481731 10.915904 33 H 5.014358 6.460991 8.788459 8.611995 9.788726 34 H 2.959983 3.087633 4.335750 4.719750 6.058496 35 H 4.902222 5.340564 6.806818 6.389191 7.097584 36 H 1.084787 2.123879 4.473734 3.903871 4.933685 37 H 4.931775 3.482872 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402270 41 H 4.453727 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478416 6.206919 7.348786 43 H 3.054080 4.067474 6.032201 6.075726 7.344307 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252100 13.650154 12.783017 11.407892 33 H 11.075729 12.195936 12.177822 11.026697 9.779165 34 H 6.969142 8.247133 8.713359 8.012048 6.689552 35 H 8.171681 9.030420 8.948837 7.984123 7.003262 36 H 6.264241 7.322201 7.297140 6.197579 4.909180 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628209 9.735038 9.742246 8.635598 7.371085 43 H 8.468406 9.671496 9.894833 8.958975 7.647886 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464780 4.164851 0.000000 34 H 10.104903 5.615488 6.075234 0.000000 35 H 10.069676 8.092437 6.992941 4.187331 0.000000 36 H 8.611041 6.910830 4.891505 3.968930 5.151658 37 H 6.630389 9.733331 9.761089 5.043111 7.621781 38 H 4.579740 11.774683 11.296359 6.846442 8.506033 39 H 2.672691 14.056940 13.177969 9.017528 9.920869 40 H 2.673502 13.263416 11.200774 8.633021 8.174076 41 H 4.595033 10.788729 8.889309 6.303659 6.364927 42 H 11.044050 5.197641 2.576500 4.785608 6.232284 43 H 11.248727 4.794996 3.549554 4.771995 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628209 2.245095 0.000000 39 H 8.326084 4.696558 2.451927 0.000000 40 H 6.506369 6.336502 4.950084 4.296198 0.000000 41 H 4.090022 4.788003 4.288779 4.949116 2.476871 42 H 2.499594 7.481377 8.878835 10.711907 8.882094 43 H 3.188510 6.905884 8.532991 10.555664 9.373349 41 42 43 41 H 0.000000 42 H 6.532811 0.000000 43 H 6.992958 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193389 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029030243 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000009 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2301 1638. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1849 1198. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001062 0.000000037 -0.000000419 2 9 0.000000565 0.000001921 -0.000000376 3 9 0.000001354 -0.000000278 0.000000523 4 8 -0.000000501 -0.000000144 -0.000000333 5 1 -0.000000571 -0.000000043 -0.000000062 6 7 0.000000754 -0.000000447 0.000000355 7 7 -0.000000196 -0.000000330 0.000000114 8 7 0.000000345 -0.000000668 0.000000341 9 7 -0.000000252 -0.000000157 0.000000046 10 7 -0.000000402 -0.000000129 0.000000033 11 6 0.000000172 -0.000000242 0.000000145 12 6 0.000000750 -0.000000777 0.000000456 13 6 0.000000137 -0.000000833 0.000000277 14 6 -0.000000051 -0.000000286 0.000000127 15 6 0.000000467 0.000000198 0.000000114 16 6 0.000000264 0.000000906 -0.000000184 17 6 0.000000735 0.000001235 -0.000000198 18 6 0.000001358 0.000001368 0.000000101 19 6 0.000001495 0.000000656 0.000000314 20 6 0.000001103 0.000000198 0.000000365 21 6 0.000000132 -0.000000252 0.000000102 22 6 -0.000000376 -0.000000149 -0.000000048 23 6 -0.000001169 0.000000237 -0.000000518 24 6 -0.000000666 0.000000022 -0.000000225 25 6 -0.000000610 -0.000000027 -0.000000222 26 6 -0.000001044 0.000000103 -0.000000503 27 6 -0.000001062 -0.000000005 -0.000000332 28 6 -0.000000490 -0.000000139 -0.000000168 29 6 0.000000002 -0.000000165 0.000000027 30 6 -0.000000124 -0.000000330 -0.000000032 31 6 -0.000000434 -0.000000159 -0.000000073 32 1 -0.000000079 -0.000000020 -0.000000010 33 1 0.000001187 -0.000000965 0.000000729 34 1 -0.000000191 0.000000917 -0.000000362 35 1 0.000001567 0.000001553 0.000000073 36 1 0.000000392 -0.000000602 0.000000347 37 1 -0.000001604 0.000000345 -0.000000674 38 1 -0.000001489 0.000000266 -0.000000602 39 1 -0.000001377 0.000000200 -0.000000526 40 1 0.000000361 -0.000000412 0.000000270 41 1 0.000000243 -0.000000352 0.000000187 42 1 0.000000579 -0.000001023 0.000000533 43 1 -0.000000209 -0.000001227 0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000041 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 29 33 39 DE= -3.23D-11 DEPred=-5.22D-12 R= 6.19D+00 Trust test= 6.19D+00 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00011 0.00278 0.00334 0.00355 0.00782 Eigenvalues --- 0.01218 0.01462 0.01542 0.01574 0.01807 Eigenvalues --- 0.01865 0.01927 0.01966 0.02034 0.02085 Eigenvalues --- 0.02119 0.02155 0.02170 0.02192 0.02207 Eigenvalues --- 0.02213 0.02233 0.02239 0.02254 0.02414 Eigenvalues --- 0.02424 0.02452 0.02549 0.02575 0.02616 Eigenvalues --- 0.02835 0.03663 0.04425 0.05209 0.05529 Eigenvalues --- 0.05722 0.05868 0.06327 0.06745 0.07461 Eigenvalues --- 0.07877 0.08389 0.09212 0.10099 0.12445 Eigenvalues --- 0.13064 0.13775 0.15706 0.15844 0.15906 Eigenvalues --- 0.15979 0.15999 0.16004 0.16011 0.16085 Eigenvalues --- 0.16461 0.17635 0.19546 0.19919 0.20905 Eigenvalues --- 0.21990 0.22458 0.22864 0.22942 0.23868 Eigenvalues --- 0.23959 0.24279 0.24313 0.24488 0.24992 Eigenvalues --- 0.25215 0.25775 0.25896 0.26484 0.27720 Eigenvalues --- 0.29072 0.29889 0.30965 0.31815 0.32569 Eigenvalues --- 0.33254 0.33880 0.34403 0.34951 0.35067 Eigenvalues --- 0.35118 0.35290 0.35360 0.35412 0.35450 Eigenvalues --- 0.35478 0.35612 0.35642 0.35723 0.35853 Eigenvalues --- 0.36010 0.36197 0.36701 0.40488 0.42255 Eigenvalues --- 0.42755 0.43576 0.44628 0.46056 0.46279 Eigenvalues --- 0.46884 0.47969 0.48168 0.48924 0.49562 Eigenvalues --- 0.50626 0.51445 0.51594 0.52366 0.53292 Eigenvalues --- 0.54295 0.56310 0.56887 0.58934 0.60543 Eigenvalues --- 0.64947 0.67083 1.32806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.70628937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44470 0.55530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 -0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 -0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 -0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 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A3 1.79659 -0.00000 -0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 -0.00000 0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 -0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 -0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 -0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 0.00000 -0.00000 -0.00000 -0.00000 1.90143 A18 1.95976 0.00000 0.00000 -0.00000 0.00000 1.95976 A19 1.87489 -0.00000 -0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 -0.00000 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2.14205 -0.00000 0.00000 0.00000 0.00000 2.14205 A41 2.05648 -0.00000 -0.00000 0.00000 0.00000 2.05648 A42 2.11906 0.00000 0.00000 0.00000 0.00000 2.11906 A43 2.09840 0.00000 -0.00000 -0.00000 -0.00000 2.09840 A44 2.18862 -0.00000 0.00000 0.00000 0.00000 2.18862 A45 2.02805 0.00000 0.00000 0.00000 0.00000 2.02806 A46 2.15008 0.00000 0.00000 -0.00000 0.00000 2.15008 A47 1.93212 -0.00000 0.00000 0.00000 0.00000 1.93212 A48 1.93849 -0.00000 -0.00000 -0.00000 -0.00000 1.93849 A49 1.98904 0.00000 0.00000 0.00000 0.00000 1.98904 A50 2.19543 -0.00000 0.00000 0.00000 0.00000 2.19543 A51 2.09846 -0.00000 -0.00000 -0.00000 -0.00000 2.09846 A52 1.93426 0.00000 0.00000 0.00000 0.00000 1.93426 A53 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A54 2.24818 -0.00000 -0.00000 -0.00000 -0.00000 2.24818 A55 1.99302 -0.00000 -0.00000 -0.00000 -0.00000 1.99302 A56 2.07723 0.00000 0.00000 -0.00000 -0.00000 2.07723 A57 2.21294 -0.00000 0.00000 0.00000 0.00000 2.21294 A58 2.12092 -0.00000 0.00000 0.00000 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D92 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D93 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D94 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D96 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D99 3.13993 0.00000 -0.00000 -0.00000 -0.00000 3.13993 D100 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D103 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D104 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.340773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704792 5.287711 7.303583 2 9 0 -1.133235 7.890974 3.766140 3 9 0 3.822597 9.715659 3.919586 4 8 0 3.136761 5.682794 4.877086 5 1 0 3.383844 5.429995 3.961535 6 7 0 5.344244 7.383667 0.976041 7 7 0 4.519324 5.987256 2.532657 8 7 0 5.005887 7.108926 3.116843 9 7 0 2.010132 7.549706 8.469476 10 7 0 -0.422619 9.362526 15.450268 11 6 0 4.742447 6.202936 1.250428 12 6 0 5.487712 7.927062 2.170919 13 6 0 4.928924 7.269552 4.559361 14 6 0 3.522456 6.995625 5.054910 15 6 0 2.376017 8.048013 4.911734 16 6 0 1.037593 7.525826 4.551426 17 6 0 0.081573 8.356597 4.102354 18 6 0 0.274801 9.788487 4.207919 19 6 0 1.550895 10.215997 4.186963 20 6 0 2.585961 9.400617 4.372450 21 6 0 3.025140 7.624231 6.286463 22 6 0 2.275304 6.935004 7.356405 23 6 0 1.066973 5.490197 8.883085 24 6 0 1.322290 6.746502 9.352206 25 6 0 0.939915 7.292737 10.667430 26 6 0 0.257180 6.517374 11.611104 27 6 0 -0.095439 7.044538 12.840488 28 6 0 0.233005 8.368267 13.148859 29 6 0 0.915183 9.152638 12.215177 30 6 0 1.262820 8.615130 10.987744 31 6 0 -0.129875 8.918743 14.422284 32 1 0 4.461219 5.483679 0.494689 33 1 0 5.921482 8.890496 2.393956 34 1 0 0.833427 6.470131 4.665984 35 1 0 -0.580708 10.406736 4.473374 36 1 0 3.628623 8.430185 6.690207 37 1 0 0.550482 4.677665 9.371301 38 1 0 -0.004122 5.489111 11.389821 39 1 0 -0.624140 6.436038 13.564873 40 1 0 1.169493 10.178696 12.454601 41 1 0 1.791061 9.216227 10.258651 42 1 0 5.264837 8.271435 4.807238 43 1 0 5.590740 6.540313 5.033379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229233 0.000000 3 F 5.961817 5.283303 0.000000 4 O 2.845086 4.933876 4.201331 0.000000 5 H 3.742827 5.147680 4.308269 0.981423 0.000000 6 N 7.594500 7.071050 4.051919 4.794174 4.071016 7 N 5.583251 6.090735 4.038563 2.738708 1.908283 8 N 5.634079 6.222701 2.973152 2.936995 2.482606 9 N 2.563037 5.667327 5.355174 4.202371 5.167378 10 N 9.354062 11.797851 12.292404 11.747417 12.725760 11 C 6.834155 6.610743 4.506634 4.000178 3.129431 12 C 6.900790 6.810504 3.004916 4.229308 3.723964 13 C 4.674770 6.145334 2.759839 2.414663 2.475608 14 C 3.358185 4.913048 2.962707 1.379821 1.914649 15 C 3.713591 3.694848 2.420329 2.484793 2.961860 16 C 3.609527 2.337200 3.598727 2.812353 3.200840 17 C 4.722369 1.343727 3.984434 4.133232 4.414728 18 C 5.646681 2.403808 3.560238 5.049289 5.359413 19 C 5.833096 3.575945 2.341465 4.851925 5.129945 20 C 5.126793 4.059441 1.354107 3.792130 4.070788 21 C 2.870049 4.869832 3.257624 2.401662 3.216929 22 C 1.744090 5.042026 4.683790 2.908120 3.875443 23 C 1.715412 6.065292 7.077027 4.513218 5.439961 24 C 2.543862 6.208346 6.676886 4.944743 5.919674 25 C 3.990067 7.230743 7.727472 6.398917 7.376424 26 C 4.707695 8.084769 9.060943 7.371263 8.335127 27 C 6.081495 9.172636 10.102890 8.701565 9.672020 28 C 6.769286 9.493674 9.994005 9.168741 10.147323 29 C 6.299595 8.784876 8.808342 8.415629 9.384827 30 C 4.983984 7.643105 7.597532 7.032098 8.000716 31 C 8.199165 10.752509 11.250057 10.594956 11.573455 32 H 7.348288 6.913421 5.481552 4.582493 3.630790 33 H 7.407090 7.256099 2.722822 4.920362 4.568586 34 H 3.018993 2.587717 4.475009 2.443319 2.843019 35 H 6.279969 2.671053 4.491476 6.024798 6.383385 36 H 3.735305 5.613930 3.060460 3.328287 4.062845 37 H 2.445413 6.676682 8.112294 5.281770 6.153008 38 H 4.433767 8.072444 9.397441 7.233144 8.164634 39 H 6.778372 9.919233 11.115798 9.496810 10.454672 40 H 7.123290 9.274997 8.949852 9.027847 9.979263 41 H 4.916615 7.242962 6.675352 6.577028 7.518390 42 H 5.273355 6.493378 2.225706 3.351813 3.511002 43 H 4.671556 6.974383 3.801275 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631977 6.149757 0.000000 10 N 15.705917 14.236570 13.662385 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204706 14.605947 13 C 3.609113 2.433019 1.453472 4.887416 12.313870 14 C 4.484045 2.893495 2.443257 3.775367 11.367907 15 C 4.974073 3.807951 3.319598 3.611055 10.982760 16 C 5.599181 4.308721 4.240187 4.037019 11.148563 17 C 6.198075 5.269854 5.174629 4.841712 11.403564 18 C 6.475141 5.939010 5.545599 5.117068 11.272012 19 C 5.720280 5.424993 4.768230 5.065563 11.466700 20 C 4.817864 4.332871 3.561522 4.532447 11.479157 21 C 5.799715 4.359281 3.772981 2.408598 9.944046 22 C 7.094275 5.403924 5.045812 1.298885 8.870303 23 C 9.187035 7.245255 7.168323 2.302650 7.767993 24 C 9.313551 7.569923 7.251206 1.377489 6.861097 25 C 10.645629 8.982816 8.577720 2.458129 5.386656 26 C 11.820882 10.043162 9.749493 3.742776 4.826613 27 C 13.056426 11.343070 10.980753 4.877946 3.505863 28 C 13.239022 11.693823 11.180684 5.071967 2.591308 29 C 12.209178 10.805585 10.182843 4.218836 3.507076 30 C 10.881577 9.433930 8.844788 2.834656 4.828398 31 C 14.598763 13.098546 12.548485 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203909 33 H 2.148074 3.227087 2.129524 7.349036 14.523695 34 H 5.898957 4.286034 4.496367 4.125126 11.235852 35 H 7.515007 7.022002 6.627652 5.553729 11.027583 36 H 6.057247 4.903720 4.051112 2.561359 9.696417 37 H 10.039073 8.014598 8.054806 3.345516 7.736194 38 H 11.859223 9.957864 9.806434 4.102643 5.627230 39 H 13.964179 12.180575 11.887443 5.843177 3.487070 40 H 12.529887 11.279827 10.551546 4.847626 3.489266 41 H 10.106940 8.806853 8.110564 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116588 43 H 4.151385 2.776223 2.082903 5.064227 12.354633 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612092 1.516165 0.000000 15 C 4.733863 4.148414 2.692118 1.562800 0.000000 16 C 5.135423 5.062742 3.899768 2.590203 1.481175 17 C 5.873286 5.756846 4.988720 3.820901 2.452508 18 C 6.446921 5.898195 5.303716 4.366318 2.817750 19 C 5.908798 4.980179 4.497921 3.874426 2.430282 20 C 4.962119 3.929155 3.172672 2.669600 1.471204 21 C 5.507347 4.805587 2.594816 1.469419 1.578237 22 C 6.626136 6.180049 3.870022 2.618386 2.688002 23 C 8.501444 8.398476 6.064268 4.790682 4.901801 24 C 8.810888 8.385425 6.021026 4.834206 4.745743 25 C 10.214051 9.657926 7.295289 6.185320 5.980040 26 C 11.294251 10.884061 8.492234 7.339921 7.191237 27 C 12.587411 12.074357 9.688751 8.585265 8.365417 28 C 12.907222 12.178743 9.850802 8.844018 8.517353 29 C 11.982254 11.103926 8.846900 7.919596 7.529576 30 C 10.617995 9.800997 7.521636 6.551891 6.203123 31 C 14.304297 13.514313 11.206629 10.236484 9.873613 32 H 1.080538 3.135850 4.464263 4.895188 5.516717 33 H 3.149724 1.079865 2.881251 4.052967 4.429368 34 H 5.197870 5.478171 4.174150 2.767360 2.220291 35 H 7.509680 6.948078 6.340769 5.367478 3.807618 36 H 5.982678 4.912566 2.752881 2.177942 2.208629 37 H 9.265398 9.315595 7.003099 5.730340 5.880439 38 H 11.218144 11.004181 8.611625 7.405230 7.360615 39 H 13.435035 13.015378 10.612752 9.482978 9.299260 40 H 12.413950 11.378531 9.215815 8.391889 7.930344 41 H 9.946792 8.985465 6.790996 5.916733 5.504218 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737818 4.070469 3.646717 2.647994 22 C 3.122324 4.173995 4.696525 4.618988 3.883265 23 C 4.786221 5.660623 6.400001 6.679890 6.159914 24 C 4.871949 5.629630 6.067504 6.226508 5.782661 25 C 6.121224 6.705877 6.956755 7.135489 6.839547 26 C 7.173917 7.732717 8.093679 8.394723 8.132307 27 C 8.379973 8.837863 9.065737 9.362268 9.189596 28 C 8.675997 9.047781 9.053131 9.244811 9.144808 29 C 7.835470 8.194297 8.057951 8.123244 8.022553 30 C 6.531731 6.990765 6.951186 6.992595 6.791893 31 C 10.036784 10.337392 10.259311 10.453213 10.421474 32 H 5.687591 6.360048 7.060138 6.670660 5.822030 33 H 5.510841 6.108045 5.998488 4.906512 3.911568 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391351 4.388036 3.711106 2.720456 37 H 5.619652 6.443308 7.270283 7.651882 7.172026 38 H 7.210896 7.831794 8.375091 8.754581 8.441084 39 H 9.229909 9.681211 9.979960 10.342343 10.178120 40 H 8.337583 8.617636 8.304245 8.276514 8.242144 41 H 5.999799 6.446806 6.264015 6.158134 5.942493 42 H 4.300112 5.231667 5.249865 4.237856 2.939467 43 H 4.683445 5.875084 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049095 9.481730 10.915903 33 H 5.014363 6.460996 8.788463 8.611999 9.788729 34 H 2.959984 3.087633 4.335752 4.719750 6.058496 35 H 4.902220 5.340562 6.806817 6.389188 7.097579 36 H 1.084787 2.123878 4.473734 3.903870 4.933685 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453727 3.723104 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478415 6.206918 7.348786 43 H 3.054079 4.067474 6.032201 6.075726 7.344307 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929676 13.252100 13.650153 12.783015 11.407890 33 H 11.075732 12.195939 12.177826 11.026701 9.779169 34 H 6.969145 8.247135 8.713357 8.012044 6.689548 35 H 8.171682 9.030419 8.948829 7.984108 7.003247 36 H 6.264240 7.322200 7.297140 6.197580 4.909181 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628206 9.735036 9.742245 8.635599 7.371086 43 H 8.468404 9.671495 9.894835 8.958979 7.647890 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464783 4.164851 0.000000 34 H 10.104902 5.615485 6.075244 0.000000 35 H 10.069667 8.092432 6.992956 4.187331 0.000000 36 H 8.611040 6.910829 4.891509 3.968930 5.151657 37 H 6.630389 9.733332 9.761092 5.043113 7.621780 38 H 4.579740 11.774685 11.296362 6.846449 8.506041 39 H 2.672691 14.056941 13.177971 9.017532 9.920872 40 H 2.673503 13.263413 11.200778 8.633015 8.174055 41 H 4.595033 10.788726 8.889314 6.303652 6.364906 42 H 11.044049 5.197641 2.576500 4.785608 6.232284 43 H 11.248729 4.794997 3.549549 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628207 2.245096 0.000000 39 H 8.326083 4.696559 2.451927 0.000000 40 H 6.506370 6.336502 4.950084 4.296197 0.000000 41 H 4.090023 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481376 8.878831 10.711904 8.882096 43 H 3.188510 6.905884 8.532987 10.555662 9.373355 41 42 43 41 H 0.000000 42 H 6.532813 0.000000 43 H 6.992964 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028856852 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2301 1638. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1149 254. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 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 -0.000001051 0.000000191 -0.000000417 2 9 0.000000536 0.000001926 -0.000000411 3 9 0.000001294 -0.000000261 0.000000575 4 8 -0.000000608 -0.000000129 -0.000000092 5 1 -0.000000537 -0.000000083 -0.000000202 6 7 0.000000637 -0.000000480 0.000000424 7 7 -0.000000021 -0.000000400 0.000000062 8 7 0.000000275 -0.000000631 0.000000301 9 7 -0.000000218 -0.000000180 -0.000000043 10 7 -0.000000359 -0.000000176 -0.000000061 11 6 0.000000166 -0.000000272 0.000000095 12 6 0.000000766 -0.000000696 0.000000517 13 6 0.000000217 -0.000000865 0.000000327 14 6 0.000000022 -0.000000261 0.000000070 15 6 0.000000430 0.000000199 0.000000023 16 6 0.000000302 0.000000837 -0.000000147 17 6 0.000000712 0.000001380 -0.000000119 18 6 0.000001306 0.000001181 0.000000065 19 6 0.000001596 0.000000674 0.000000343 20 6 0.000001147 0.000000231 0.000000309 21 6 0.000000093 -0.000000294 0.000000172 22 6 -0.000000337 -0.000000106 -0.000000107 23 6 -0.000001196 0.000000145 -0.000000434 24 6 -0.000000711 -0.000000019 -0.000000262 25 6 -0.000000644 -0.000000057 -0.000000210 26 6 -0.000001143 0.000000116 -0.000000384 27 6 -0.000001039 0.000000105 -0.000000422 28 6 -0.000000483 -0.000000094 -0.000000133 29 6 -0.000000015 -0.000000331 0.000000091 30 6 -0.000000068 -0.000000179 0.000000076 31 6 -0.000000421 -0.000000191 -0.000000163 32 1 -0.000000048 -0.000000019 -0.000000014 33 1 0.000001151 -0.000000939 0.000000688 34 1 -0.000000184 0.000000930 -0.000000341 35 1 0.000001537 0.000001602 0.000000060 36 1 0.000000403 -0.000000611 0.000000308 37 1 -0.000001604 0.000000321 -0.000000662 38 1 -0.000001550 0.000000263 -0.000000625 39 1 -0.000001421 0.000000196 -0.000000569 40 1 0.000000423 -0.000000423 0.000000270 41 1 0.000000285 -0.000000360 0.000000219 42 1 0.000000579 -0.000001040 0.000000518 43 1 -0.000000218 -0.000001199 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000632 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 0.000000045 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 29 33 40 DE= 1.91D-11 DEPred=-7.34D-12 R=-2.60D+00 Trust test=-2.60D+00 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00110 0.00174 0.00263 0.00548 0.00779 Eigenvalues --- 0.01211 0.01490 0.01536 0.01590 0.01808 Eigenvalues --- 0.01864 0.01927 0.01976 0.02045 0.02081 Eigenvalues --- 0.02118 0.02161 0.02170 0.02174 0.02207 Eigenvalues --- 0.02213 0.02229 0.02234 0.02251 0.02410 Eigenvalues --- 0.02441 0.02484 0.02551 0.02581 0.02616 Eigenvalues --- 0.02860 0.03710 0.04398 0.05149 0.05557 Eigenvalues --- 0.05721 0.05854 0.06333 0.06729 0.07441 Eigenvalues --- 0.07946 0.08318 0.09203 0.10079 0.12177 Eigenvalues --- 0.13066 0.13608 0.15652 0.15843 0.15916 Eigenvalues --- 0.15969 0.15999 0.16003 0.16010 0.16098 Eigenvalues --- 0.16500 0.17643 0.19579 0.20056 0.20938 Eigenvalues --- 0.21991 0.22414 0.22865 0.22896 0.23877 Eigenvalues --- 0.23992 0.24265 0.24310 0.24456 0.24986 Eigenvalues --- 0.25225 0.25699 0.25867 0.26542 0.27955 Eigenvalues --- 0.28999 0.29896 0.31235 0.31851 0.32533 Eigenvalues --- 0.33244 0.33994 0.34395 0.34910 0.35033 Eigenvalues --- 0.35091 0.35286 0.35365 0.35408 0.35463 Eigenvalues --- 0.35481 0.35630 0.35643 0.35675 0.35851 Eigenvalues --- 0.36011 0.36193 0.36722 0.40455 0.42260 Eigenvalues --- 0.42753 0.43434 0.44059 0.46050 0.46317 Eigenvalues --- 0.46918 0.48073 0.48293 0.49119 0.49375 Eigenvalues --- 0.50639 0.51449 0.52042 0.52280 0.53009 Eigenvalues --- 0.54312 0.56088 0.56649 0.58908 0.60499 Eigenvalues --- 0.64934 0.67036 1.28526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.61391684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09818151D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 -0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 -0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 -0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 -0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 -0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 -0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A26 2.03505 0.00000 0.00000 0.00000 0.00000 2.03505 A27 2.15078 -0.00000 0.00000 -0.00000 -0.00000 2.15078 A28 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A29 2.08160 -0.00000 0.00000 0.00000 0.00000 2.08161 A30 2.10304 0.00000 0.00000 -0.00000 -0.00000 2.10304 A31 2.10157 0.00000 0.00000 -0.00000 -0.00000 2.10157 A32 2.08177 -0.00000 0.00000 0.00000 0.00000 2.08177 A33 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A34 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A35 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A36 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A37 2.02556 -0.00000 0.00000 -0.00000 -0.00000 2.02556 A38 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 A39 2.17560 -0.00000 0.00000 0.00000 0.00000 2.17560 A40 2.14205 0.00000 0.00000 0.00000 0.00000 2.14205 A41 2.05648 0.00000 0.00000 -0.00000 -0.00000 2.05648 A42 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A43 2.09840 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A44 2.18862 0.00000 0.00000 0.00000 0.00000 2.18862 A45 2.02806 -0.00000 0.00000 -0.00000 -0.00000 2.02805 A46 2.15008 -0.00000 0.00000 0.00000 0.00000 2.15008 A47 1.93212 0.00000 0.00000 -0.00000 -0.00000 1.93212 A48 1.93849 0.00000 0.00000 -0.00000 -0.00000 1.93849 A49 1.98904 -0.00000 0.00000 -0.00000 -0.00000 1.98904 A50 2.19543 0.00000 0.00000 0.00000 0.00000 2.19543 A51 2.09846 0.00000 0.00000 -0.00000 -0.00000 2.09846 A52 1.93426 -0.00000 0.00000 -0.00000 -0.00000 1.93426 A53 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A54 2.24818 0.00000 0.00000 0.00000 0.00000 2.24818 A55 1.99302 0.00000 0.00000 0.00000 0.00000 1.99302 A56 2.07723 -0.00000 0.00000 0.00000 0.00000 2.07723 A57 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A58 2.12092 0.00000 0.00000 -0.00000 -0.00000 2.12092 A59 2.08830 0.00000 0.00000 -0.00000 -0.00000 2.08830 A60 2.07396 -0.00000 0.00000 0.00000 0.00000 2.07396 A61 2.10898 -0.00000 0.00000 -0.00000 -0.00000 2.10898 A62 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A63 2.07323 0.00000 0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A66 2.09291 0.00000 0.00000 -0.00000 -0.00000 2.09291 A67 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A68 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A69 2.09607 -0.00000 0.00000 0.00000 0.00000 2.09607 A70 2.09108 0.00000 0.00000 -0.00000 -0.00000 2.09108 A71 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A72 2.09961 -0.00000 0.00000 0.00000 0.00000 2.09961 A73 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A74 2.07542 0.00000 0.00000 -0.00000 -0.00000 2.07541 A75 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A76 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A77 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.01023 0.00000 0.00000 0.00000 0.00000 0.01023 D2 3.12739 0.00000 0.00000 0.00000 0.00000 3.12739 D3 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00898 D4 3.13821 -0.00000 0.00000 0.00001 0.00001 3.13822 D5 -0.81040 0.00000 0.00000 -0.00001 -0.00001 -0.81040 D6 1.74227 -0.00000 0.00000 -0.00001 -0.00001 1.74226 D7 2.96361 -0.00000 0.00000 -0.00001 -0.00001 2.96361 D8 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D9 3.13374 0.00000 0.00000 -0.00000 -0.00000 3.13374 D10 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D11 -3.12906 0.00000 0.00000 -0.00000 -0.00000 -3.12906 D12 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D13 3.12705 0.00000 0.00000 0.00000 0.00000 3.12705 D14 0.00509 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D15 -3.13706 -0.00000 0.00000 0.00000 0.00000 -3.13706 D16 -0.00572 0.00000 0.00000 -0.00000 -0.00000 -0.00572 D17 3.13175 -0.00000 0.00000 0.00000 0.00000 3.13175 D18 -3.13027 0.00000 0.00000 -0.00000 -0.00000 -3.13027 D19 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D20 -0.87585 -0.00000 0.00000 0.00001 0.00001 -0.87584 D21 -3.03019 -0.00000 0.00000 0.00001 0.00001 -3.03018 D22 1.18214 -0.00000 0.00000 0.00001 0.00001 1.18215 D23 2.24715 -0.00000 0.00000 0.00001 0.00001 2.24716 D24 0.09281 -0.00000 0.00000 0.00001 0.00001 0.09282 D25 -1.97804 -0.00000 0.00000 0.00001 0.00001 -1.97803 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D27 -3.12713 -0.00000 0.00000 -0.00000 -0.00000 -3.12713 D28 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D29 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D30 1.14516 0.00000 0.00000 0.00000 0.00000 1.14516 D31 -1.36189 0.00000 0.00000 0.00000 0.00000 -1.36188 D32 -2.66997 0.00000 0.00000 0.00000 0.00000 -2.66997 D33 -3.02542 -0.00000 0.00000 0.00000 0.00000 -3.02542 D34 0.75071 -0.00000 0.00000 0.00000 0.00000 0.75072 D35 -0.55737 -0.00000 0.00000 0.00000 0.00000 -0.55737 D36 -0.92897 -0.00000 0.00000 0.00000 0.00000 -0.92897 D37 2.84716 -0.00000 0.00000 0.00000 0.00000 2.84717 D38 1.53908 -0.00000 0.00000 0.00000 0.00000 1.53908 D39 -0.04210 0.00000 0.00000 -0.00000 -0.00000 -0.04210 D40 -2.56499 -0.00000 0.00000 -0.00000 -0.00000 -2.56499 D41 2.45232 0.00000 0.00000 -0.00000 -0.00000 2.45231 D42 -0.07057 0.00000 0.00000 -0.00000 -0.00000 -0.07057 D43 0.09847 -0.00000 0.00000 0.00000 0.00000 0.09847 D44 2.66864 -0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35732 -0.00000 0.00000 0.00000 0.00000 -2.35732 D46 0.21285 -0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86659 0.00000 0.00000 0.00000 0.00000 -2.86659 D48 0.28901 0.00000 0.00000 0.00000 0.00000 0.28901 D49 -0.27285 0.00000 0.00000 -0.00000 -0.00000 -0.27285 D50 2.88275 0.00000 0.00000 -0.00000 -0.00000 2.88275 D51 2.30172 0.00000 0.00000 -0.00000 -0.00000 2.30172 D52 -0.82586 0.00000 0.00000 -0.00000 -0.00000 -0.82586 D53 0.05896 0.00000 0.00000 -0.00000 -0.00000 0.05896 D54 3.05693 0.00000 0.00000 0.00000 0.00000 3.05693 D55 -2.49214 -0.00000 0.00000 -0.00000 -0.00000 -2.49214 D56 0.50583 -0.00000 0.00000 0.00000 0.00000 0.50583 D57 1.22439 -0.00000 0.00000 -0.00000 -0.00000 1.22438 D58 -2.06083 -0.00000 0.00000 -0.00000 -0.00000 -2.06083 D59 -0.20589 -0.00000 0.00000 0.00000 0.00000 -0.20589 D60 -2.56108 -0.00000 0.00000 -0.00000 -0.00000 -2.56108 D61 2.31623 -0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 -0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02055 -0.00000 0.00000 0.00000 0.00000 -0.02055 D66 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 D67 -2.83982 -0.00000 0.00000 0.00000 0.00000 -2.83982 D68 0.48938 0.00000 0.00000 0.00000 0.00000 0.48939 D69 0.49329 -0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46068 -0.00000 0.00000 -0.00000 -0.00000 -2.46068 D71 -0.26551 0.00000 0.00000 0.00000 0.00000 -0.26550 D72 2.67514 0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74838 0.00000 0.00000 0.00000 0.00000 2.74838 D74 -0.24435 0.00000 0.00000 -0.00000 -0.00000 -0.24435 D75 -0.10658 -0.00000 0.00000 -0.00002 -0.00002 -0.10660 D76 3.00917 -0.00000 0.00000 -0.00002 -0.00002 3.00915 D77 1.22915 -0.00000 0.00000 -0.00002 -0.00002 1.22913 D78 -1.93828 -0.00000 0.00000 -0.00002 -0.00002 -1.93830 D79 -2.70129 -0.00000 0.00000 -0.00002 -0.00002 -2.70131 D80 0.41446 -0.00000 0.00000 -0.00002 -0.00002 0.41445 D81 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D82 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D83 -3.14138 -0.00000 0.00000 -0.00001 -0.00001 -3.14138 D84 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D85 -3.12569 -0.00000 0.00000 -0.00005 -0.00005 -3.12575 D86 0.01595 -0.00000 0.00000 -0.00006 -0.00006 0.01590 D87 0.01624 -0.00000 0.00000 -0.00006 -0.00006 0.01619 D88 -3.12530 -0.00000 0.00000 -0.00006 -0.00006 -3.12535 D89 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D90 0.00182 -0.00000 0.00000 -0.00001 -0.00001 0.00182 D91 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 0.00000 -0.00001 -0.00001 -3.13983 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.375351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704773 5.287723 7.303578 2 9 0 -1.133239 7.890921 3.766103 3 9 0 3.822571 9.715664 3.919576 4 8 0 3.136774 5.682798 4.877097 5 1 0 3.383861 5.429998 3.961546 6 7 0 5.344264 7.383674 0.976053 7 7 0 4.519337 5.987267 2.532670 8 7 0 5.005893 7.108941 3.116854 9 7 0 2.010125 7.549713 8.469477 10 7 0 -0.422572 9.362514 15.450293 11 6 0 4.742468 6.202943 1.250441 12 6 0 5.487722 7.927074 2.170929 13 6 0 4.928921 7.269574 4.559371 14 6 0 3.522453 6.995635 5.054913 15 6 0 2.376003 8.048008 4.911723 16 6 0 1.037588 7.525802 4.551408 17 6 0 0.081561 8.356559 4.102324 18 6 0 0.274772 9.788453 4.207882 19 6 0 1.550861 10.215977 4.186933 20 6 0 2.585935 9.400611 4.372433 21 6 0 3.025123 7.624243 6.286459 22 6 0 2.275291 6.935014 7.356403 23 6 0 1.066958 5.490207 8.883082 24 6 0 1.322282 6.746510 9.352207 25 6 0 0.939915 7.292741 10.667434 26 6 0 0.257122 6.517399 11.611083 27 6 0 -0.095485 7.044558 12.840471 28 6 0 0.233029 8.368263 13.148874 29 6 0 0.915264 9.152614 12.215217 30 6 0 1.262889 8.615110 10.987778 31 6 0 -0.129839 8.918734 14.422304 32 1 0 4.461247 5.483681 0.494703 33 1 0 5.921489 8.890510 2.393965 34 1 0 0.833433 6.470106 4.665971 35 1 0 -0.580746 10.406693 4.473326 36 1 0 3.628593 8.430207 6.690201 37 1 0 0.550469 4.677675 9.371298 38 1 0 -0.004238 5.489156 11.389774 39 1 0 -0.624232 6.436074 13.564837 40 1 0 1.169627 10.178653 12.454664 41 1 0 1.791172 9.216193 10.258704 42 1 0 5.264823 8.271462 4.807245 43 1 0 5.590741 6.540343 5.033396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229214 0.000000 3 F 5.961812 5.283303 0.000000 4 O 2.845088 4.933876 4.201330 0.000000 5 H 3.742827 5.147672 4.308267 0.981423 0.000000 6 N 7.594504 7.071048 4.051920 4.794177 4.071020 7 N 5.583252 6.090720 4.038556 2.738708 1.908283 8 N 5.634083 6.222697 2.973150 2.936996 2.482609 9 N 2.563037 5.667353 5.355175 4.202370 5.167377 10 N 9.354062 11.797920 12.292411 11.747414 12.725758 11 C 6.834156 6.610731 4.506629 4.000180 3.129433 12 C 6.900795 6.810508 3.004921 4.229311 3.723968 13 C 4.674777 6.145334 2.759838 2.414663 2.475610 14 C 3.358187 4.913048 2.962705 1.379822 1.914649 15 C 3.713582 3.694848 2.420329 2.484792 2.961856 16 C 3.609512 2.337200 3.598727 2.812352 3.200833 17 C 4.722352 1.343727 3.984434 4.133232 4.414721 18 C 5.646664 2.403808 3.560238 5.049289 5.359408 19 C 5.833083 3.575945 2.341465 4.851924 5.129940 20 C 5.126783 4.059440 1.354107 3.792130 4.070784 21 C 2.870049 4.869834 3.257622 2.401662 3.216928 22 C 1.744089 5.042032 4.683788 2.908119 3.875442 23 C 1.715412 6.065291 7.077024 4.513219 5.439960 24 C 2.543862 6.208366 6.676885 4.944742 5.919673 25 C 3.990067 7.230779 7.727473 6.398915 7.376423 26 C 4.707695 8.084762 9.060938 7.371263 8.335127 27 C 6.081495 9.172645 10.102887 8.701564 9.672019 28 C 6.769286 9.493731 9.994010 9.168738 10.147321 29 C 6.299595 8.784973 8.808355 8.415625 9.384824 30 C 4.983984 7.643198 7.597544 7.032093 8.000713 31 C 8.199164 10.752573 11.250064 10.594953 11.573453 32 H 7.348288 6.913402 5.481546 4.582494 3.630791 33 H 7.407096 7.256110 2.722834 4.920366 4.568591 34 H 3.018979 2.587716 4.475008 2.443319 2.843012 35 H 6.279951 2.671053 4.491476 6.024797 6.383379 36 H 3.735308 5.613931 3.060456 3.328287 4.062845 37 H 2.445413 6.676678 8.112291 5.281770 6.153009 38 H 4.433767 8.072389 9.397430 7.233147 8.164635 39 H 6.778372 9.919216 11.115791 9.496811 10.454673 40 H 7.123290 9.275128 8.949871 9.027841 9.979259 41 H 4.916615 7.243093 6.675372 6.577022 7.518385 42 H 5.273361 6.493380 2.225707 3.351813 3.511003 43 H 4.671567 6.974382 3.801274 2.604183 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631973 6.149755 0.000000 10 N 15.705917 14.236564 13.662377 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436850 12 C 1.320452 2.198062 1.340252 7.204706 14.605943 13 C 3.609113 2.433020 1.453472 4.887410 12.313856 14 C 4.484046 2.893492 2.443257 3.775366 11.367905 15 C 4.974074 3.807942 3.319597 3.611064 10.982778 16 C 5.599181 4.308709 4.240185 4.037037 11.148599 17 C 6.198074 5.269840 5.174625 4.841734 11.403618 18 C 6.475139 5.938997 5.545596 5.117089 11.272068 19 C 5.720280 5.424982 4.768227 5.065577 11.466739 20 C 4.817864 4.332861 3.561520 4.532455 11.479179 21 C 5.799716 4.359278 3.772981 2.408598 9.944045 22 C 7.094276 5.403922 5.045812 1.298885 8.870303 23 C 9.187038 7.245255 7.168325 2.302650 7.767993 24 C 9.313553 7.569920 7.251205 1.377489 6.861097 25 C 10.645630 8.982813 8.577717 2.458129 5.386656 26 C 11.820884 10.043162 9.749496 3.742777 4.826613 27 C 13.056427 11.343069 10.980753 4.877947 3.505863 28 C 13.239022 11.693817 11.180677 5.071967 2.591308 29 C 12.209177 10.805576 10.182831 4.218836 3.507075 30 C 10.881576 9.433922 8.844777 2.834656 4.828398 31 C 14.598763 13.098540 12.548478 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203910 33 H 2.148074 3.227087 2.129524 7.349038 14.523691 34 H 5.898957 4.286023 4.496365 4.125145 11.235888 35 H 7.515006 7.021989 6.627649 5.553753 11.027653 36 H 6.057247 4.903718 4.051112 2.561354 9.696409 37 H 10.039076 8.014599 8.054808 3.345517 7.736194 38 H 11.859227 9.957868 9.806443 4.102644 5.627230 39 H 13.964182 12.180576 11.887447 5.843177 3.487071 40 H 12.529885 11.279816 10.551529 4.847626 3.489265 41 H 10.106938 8.806841 8.110546 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952366 12.116573 43 H 4.151384 2.776226 2.082903 5.064217 12.354607 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073181 3.612094 1.516165 0.000000 15 C 4.733858 4.148418 2.692118 1.562799 0.000000 16 C 5.135414 5.062746 3.899768 2.590203 1.481175 17 C 5.873275 5.756850 4.988720 3.820901 2.452508 18 C 6.446910 5.898200 5.303716 4.366318 2.817750 19 C 5.908789 4.980183 4.497921 3.874425 2.430282 20 C 4.962112 3.929160 3.172672 2.669599 1.471204 21 C 5.507345 4.805590 2.594817 1.469419 1.578237 22 C 6.626135 6.180051 3.870022 2.618386 2.688003 23 C 8.501445 8.398480 6.064270 4.790683 4.901799 24 C 8.810888 8.385426 6.021023 4.834206 4.745748 25 C 10.214051 9.657925 7.295282 6.185319 5.980049 26 C 11.294251 10.884064 8.492238 7.339922 7.191234 27 C 12.587411 12.074360 9.688752 8.585265 8.365418 28 C 12.907221 12.178740 9.850791 8.844016 8.517368 29 C 11.982252 11.103920 8.846879 7.919592 7.529604 30 C 10.617993 9.800992 7.521615 6.551887 6.203151 31 C 14.304296 13.514310 11.206616 10.236482 9.873630 32 H 1.080538 3.135850 4.464264 4.895187 5.516709 33 H 3.149724 1.079865 2.881251 4.052971 4.429378 34 H 5.197863 5.478174 4.174150 2.767361 2.220291 35 H 7.509669 6.948083 6.340769 5.367477 3.807618 36 H 5.982676 4.912568 2.752882 2.177942 2.208629 37 H 9.265400 9.315599 7.003101 5.730341 5.880437 38 H 11.218145 11.004189 8.611640 7.405234 7.360599 39 H 13.435035 13.015383 10.612759 9.482980 9.299254 40 H 12.413947 11.378522 9.215785 8.391883 7.930382 41 H 9.946789 8.985455 6.790964 5.916726 5.504261 42 H 4.147587 2.668042 1.085381 2.173690 2.899333 43 H 3.891549 3.182350 1.092924 2.117916 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640149 3.737819 4.070469 3.646717 2.647993 22 C 3.122329 4.174000 4.696529 4.618989 3.883265 23 C 4.786221 5.660621 6.399998 6.679886 6.159911 24 C 4.871962 5.629647 6.067518 6.226516 5.782665 25 C 6.121245 6.705905 6.956782 7.135507 6.839557 26 C 7.173912 7.732710 8.093670 8.394715 8.132302 27 C 8.379977 8.837868 9.065741 9.362269 9.189596 28 C 8.676029 9.047826 9.053178 9.244842 9.144825 29 C 7.835525 8.194376 8.058036 8.123304 8.022587 30 C 6.531785 6.990842 6.951266 6.992653 6.791926 31 C 10.036819 10.337443 10.259364 10.453249 10.421494 32 H 5.687579 6.360032 7.060123 6.670647 5.822020 33 H 5.510851 6.108056 5.998501 4.906525 3.911580 34 H 1.081342 2.107538 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479324 4.391352 4.388036 3.711104 2.720454 37 H 5.619650 6.443304 7.270278 7.651877 7.172022 38 H 7.210865 7.831749 8.375045 8.754546 8.441063 39 H 9.229900 9.681196 9.979943 10.342329 10.178111 40 H 8.337656 8.617744 8.304363 8.276600 8.242192 41 H 5.999878 6.446918 6.264136 6.158223 5.942545 42 H 4.300114 5.231669 5.249868 4.237858 2.939470 43 H 4.683444 5.875083 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445944 6.306961 5.213024 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127296 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339471 7.346271 9.049096 9.481730 10.915903 33 H 5.014368 6.461000 8.788468 8.612002 9.788730 34 H 2.959986 3.087640 4.335754 4.719765 6.058518 35 H 4.902221 5.340566 6.806813 6.389204 7.097611 36 H 1.084787 2.123877 4.473734 3.903868 4.933680 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725980 2.737202 2.160120 39 H 8.228263 6.870286 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761019 4.149892 6.478417 6.206915 7.348778 43 H 3.054080 4.067473 6.032204 6.075720 7.344295 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252099 13.650153 12.783016 11.407891 33 H 11.075738 12.195942 12.177823 11.026694 9.779163 34 H 6.969143 8.247142 8.713388 8.012095 6.689599 35 H 8.171671 9.030423 8.948886 7.984211 7.003345 36 H 6.264242 7.322199 7.297133 6.197566 4.909167 37 H 2.913292 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628210 9.735036 9.742233 8.635575 7.371063 43 H 8.468411 9.671496 9.894814 8.958940 7.647852 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464780 4.164852 0.000000 34 H 10.104935 5.615473 6.075252 0.000000 35 H 10.069732 8.092415 6.992969 4.187331 0.000000 36 H 8.611033 6.910826 4.891512 3.968933 5.151657 37 H 6.630389 9.733333 9.761097 5.043113 7.621774 38 H 4.579740 11.774682 11.296372 6.846421 8.505985 39 H 2.672691 14.056939 13.177978 9.017525 9.920850 40 H 2.673503 13.263415 11.200766 8.633082 8.174201 41 H 4.595034 10.788728 8.889302 6.303723 6.365051 42 H 11.044035 5.197640 2.576500 4.785610 6.232287 43 H 11.248706 4.795000 3.549545 4.771993 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628215 2.245093 0.000000 39 H 8.326086 4.696558 2.451927 0.000000 40 H 6.506352 6.336503 4.950084 4.296198 0.000000 41 H 4.090000 4.788004 4.288778 4.949116 2.476871 42 H 2.499595 7.481379 8.878847 10.711911 8.882062 43 H 3.188513 6.905887 8.533014 10.555674 9.373301 41 42 43 41 H 0.000000 42 H 6.532777 0.000000 43 H 6.992906 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193382 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024653314 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000031 -0.000029 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2003. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2856 2677. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001093 0.000000089 -0.000000430 2 9 0.000000543 0.000001921 -0.000000402 3 9 0.000001191 -0.000000265 0.000000573 4 8 -0.000000535 -0.000000027 -0.000000103 5 1 -0.000000539 -0.000000056 -0.000000165 6 7 0.000000706 -0.000000448 0.000000255 7 7 0.000000028 -0.000000326 0.000000025 8 7 0.000000202 -0.000000692 0.000000254 9 7 -0.000000316 -0.000000164 -0.000000079 10 7 -0.000000293 -0.000000354 -0.000000391 11 6 0.000000080 -0.000000302 0.000000252 12 6 0.000000783 -0.000000763 0.000000651 13 6 0.000000193 -0.000000841 0.000000345 14 6 -0.000000112 -0.000000682 0.000000017 15 6 0.000000609 0.000000481 0.000000127 16 6 0.000000216 0.000000841 -0.000000144 17 6 0.000000721 0.000001375 -0.000000148 18 6 0.000001349 0.000001172 0.000000067 19 6 0.000001535 0.000000701 0.000000330 20 6 0.000001204 0.000000254 0.000000265 21 6 0.000000171 -0.000000271 0.000000093 22 6 -0.000000377 -0.000000114 0.000000000 23 6 -0.000001109 0.000000210 -0.000000486 24 6 -0.000000710 -0.000000009 -0.000000223 25 6 -0.000000609 -0.000000012 -0.000000214 26 6 -0.000001089 0.000000140 -0.000000457 27 6 -0.000000983 0.000000188 -0.000000344 28 6 -0.000000536 -0.000000165 -0.000000080 29 6 -0.000000092 -0.000000301 0.000000146 30 6 -0.000000092 -0.000000310 0.000000022 31 6 -0.000000455 0.000000020 0.000000118 32 1 -0.000000049 -0.000000009 -0.000000044 33 1 0.000001164 -0.000000916 0.000000685 34 1 -0.000000196 0.000000898 -0.000000361 35 1 0.000001553 0.000001618 0.000000079 36 1 0.000000427 -0.000000602 0.000000344 37 1 -0.000001597 0.000000307 -0.000000677 38 1 -0.000001524 0.000000230 -0.000000610 39 1 -0.000001383 0.000000185 -0.000000554 40 1 0.000000380 -0.000000414 0.000000255 41 1 0.000000253 -0.000000337 0.000000183 42 1 0.000000550 -0.000001042 0.000000522 43 1 -0.000000168 -0.000001206 0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000046 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 29 33 41 DE= -2.14D-11 DEPred=-2.38D-11 R= 9.00D-01 Trust test= 9.00D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00076 0.00149 0.00265 0.00388 0.00776 Eigenvalues --- 0.01222 0.01463 0.01559 0.01588 0.01806 Eigenvalues --- 0.01862 0.01927 0.01966 0.02039 0.02078 Eigenvalues --- 0.02119 0.02160 0.02170 0.02199 0.02207 Eigenvalues --- 0.02212 0.02232 0.02235 0.02252 0.02411 Eigenvalues --- 0.02429 0.02451 0.02550 0.02571 0.02617 Eigenvalues --- 0.02819 0.03686 0.04545 0.05199 0.05580 Eigenvalues --- 0.05735 0.05872 0.06363 0.06782 0.07450 Eigenvalues --- 0.07988 0.08381 0.09211 0.10186 0.12216 Eigenvalues --- 0.13093 0.13736 0.15715 0.15846 0.15916 Eigenvalues --- 0.15979 0.15999 0.16003 0.16011 0.16104 Eigenvalues --- 0.16520 0.17669 0.19618 0.20157 0.21029 Eigenvalues --- 0.21998 0.22492 0.22851 0.22928 0.23896 Eigenvalues --- 0.23971 0.24303 0.24312 0.24479 0.24990 Eigenvalues --- 0.25250 0.25705 0.25903 0.26736 0.28078 Eigenvalues --- 0.29030 0.29914 0.31115 0.31915 0.32570 Eigenvalues --- 0.33260 0.34009 0.34400 0.34979 0.35052 Eigenvalues --- 0.35122 0.35287 0.35366 0.35419 0.35460 Eigenvalues --- 0.35483 0.35628 0.35642 0.35732 0.35859 Eigenvalues --- 0.36008 0.36221 0.36737 0.40476 0.42330 Eigenvalues --- 0.42756 0.43531 0.44617 0.46062 0.46287 Eigenvalues --- 0.46883 0.47968 0.48287 0.49149 0.49371 Eigenvalues --- 0.50624 0.51508 0.51863 0.52415 0.53398 Eigenvalues --- 0.54481 0.56329 0.56825 0.58866 0.60626 Eigenvalues --- 0.64984 0.67228 1.32308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.61707412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68248 0.31752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 -0.00000 -0.00000 2.60749 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 -0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 -0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 -0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 -0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 -0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 -0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 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1.79659 -0.00000 -0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 -0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 -0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 -0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 -0.00000 -0.00000 0.00000 0.00000 1.95535 A9 1.99863 0.00000 0.00000 -0.00000 0.00000 1.99863 A10 2.15877 -0.00000 -0.00000 -0.00000 -0.00000 2.15876 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 -0.00000 -0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 -0.00000 0.00000 0.00000 1.90143 A18 1.95976 -0.00000 -0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 -0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 0.00000 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0.00182 D91 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13983 D93 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 D94 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D96 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D97 -0.00059 0.00000 -0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 0.00000 -0.00000 0.00000 0.00000 3.13994 D100 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D104 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.312721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704802 5.287715 7.303582 2 9 0 -1.133246 7.890959 3.766159 3 9 0 3.822578 9.715667 3.919567 4 8 0 3.136772 5.682797 4.877091 5 1 0 3.383865 5.429991 3.961544 6 7 0 5.344236 7.383660 0.976037 7 7 0 4.519357 5.987241 2.532668 8 7 0 5.005890 7.108930 3.116842 9 7 0 2.010129 7.549712 8.469472 10 7 0 -0.422609 9.362520 15.450271 11 6 0 4.742471 6.202916 1.250436 12 6 0 5.487692 7.927070 2.170910 13 6 0 4.928925 7.269567 4.559359 14 6 0 3.522459 6.995632 5.054908 15 6 0 2.376015 8.048012 4.911727 16 6 0 1.037591 7.525818 4.551426 17 6 0 0.081563 8.356586 4.102366 18 6 0 0.274785 9.788477 4.207935 19 6 0 1.550877 10.215993 4.186969 20 6 0 2.585949 9.400618 4.372443 21 6 0 3.025140 7.624239 6.286459 22 6 0 2.275306 6.935010 7.356402 23 6 0 1.066981 5.490199 8.883083 24 6 0 1.322290 6.746506 9.352203 25 6 0 0.939914 7.292740 10.667427 26 6 0 0.257133 6.517392 11.611080 27 6 0 -0.095483 7.044552 12.840465 28 6 0 0.233008 8.368265 13.148859 29 6 0 0.915230 9.152622 12.215197 30 6 0 1.262865 8.615116 10.987762 31 6 0 -0.129869 8.918738 14.422286 32 1 0 4.461261 5.483644 0.494704 33 1 0 5.921436 8.890518 2.393936 34 1 0 0.833433 6.470121 4.665982 35 1 0 -0.580724 10.406722 4.473399 36 1 0 3.628618 8.430198 6.690201 37 1 0 0.550498 4.677663 9.371301 38 1 0 -0.004210 5.489143 11.389777 39 1 0 -0.624219 6.436064 13.564834 40 1 0 1.169575 10.178667 12.454637 41 1 0 1.791138 9.216204 10.258684 42 1 0 5.264828 8.271456 4.807228 43 1 0 5.590749 6.540339 5.033383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229221 0.000000 3 F 5.961820 5.283302 0.000000 4 O 2.845082 4.933883 4.201335 0.000000 5 H 3.742822 5.147701 4.308276 0.981424 0.000000 6 N 7.594491 7.071061 4.051921 4.794168 4.071010 7 N 5.583250 6.090776 4.038582 2.738712 1.908286 8 N 5.634075 6.222714 2.973159 2.936993 2.482604 9 N 2.563037 5.667311 5.355182 4.202368 5.167377 10 N 9.354061 11.797838 12.292415 11.747413 12.725757 11 C 6.834150 6.610779 4.506648 4.000177 3.129429 12 C 6.900781 6.810502 3.004910 4.229302 3.723958 13 C 4.674770 6.145340 2.759844 2.414664 2.475608 14 C 3.358183 4.913051 2.962712 1.379822 1.914650 15 C 3.713589 3.694848 2.420329 2.484792 2.961865 16 C 3.609521 2.337201 3.598726 2.812355 3.200852 17 C 4.722358 1.343727 3.984433 4.133237 4.414747 18 C 5.646667 2.403808 3.560238 5.049292 5.359430 19 C 5.833087 3.575944 2.341464 4.851927 5.129959 20 C 5.126789 4.059441 1.354107 3.792132 4.070797 21 C 2.870048 4.869828 3.257631 2.401661 3.216930 22 C 1.744089 5.042014 4.683795 2.908117 3.875442 23 C 1.715412 6.065275 7.077032 4.513214 5.439956 24 C 2.543862 6.208326 6.676892 4.944739 5.919671 25 C 3.990066 7.230723 7.727480 6.398913 7.376422 26 C 4.707694 8.084715 9.060945 7.371260 8.335124 27 C 6.081494 9.172588 10.102894 8.701561 9.672017 28 C 6.769286 9.493657 9.994015 9.168737 10.147320 29 C 6.299595 8.784890 8.808358 8.415625 9.384825 30 C 4.983984 7.643121 7.597548 7.032093 8.000714 31 C 8.199164 10.752494 11.250068 10.594952 11.573453 32 H 7.348284 6.913472 5.481571 4.582493 3.630790 33 H 7.407079 7.256077 2.722797 4.920354 4.568579 34 H 3.018991 2.587718 4.475007 2.443321 2.843027 35 H 6.279952 2.671054 4.491476 6.024799 6.383401 36 H 3.735305 5.613924 3.060468 3.328286 4.062845 37 H 2.445412 6.676667 8.112299 5.281764 6.153002 38 H 4.433767 8.072360 9.397439 7.233143 8.164631 39 H 6.778371 9.919166 11.115799 9.496807 10.454669 40 H 7.123290 9.275034 8.949873 9.027842 9.979261 41 H 4.916616 7.243009 6.675375 6.577024 7.518389 42 H 5.273356 6.493378 2.225707 3.351814 3.511001 43 H 4.671558 6.974392 3.801279 2.604190 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631982 6.149758 0.000000 10 N 15.705917 14.236573 13.662384 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835434 15.436854 12 C 1.320452 2.198062 1.340252 7.204702 14.605945 13 C 3.609113 2.433019 1.453472 4.887416 12.313868 14 C 4.484041 2.893502 2.443257 3.775367 11.367907 15 C 4.974068 3.807967 3.319598 3.611057 10.982766 16 C 5.599179 4.308746 4.240191 4.037015 11.148564 17 C 6.198084 5.269892 5.174641 4.841697 11.403554 18 C 6.475156 5.939049 5.545612 5.117049 11.271998 19 C 5.720294 5.425028 4.768242 5.065551 11.466693 20 C 4.817867 4.332895 3.561529 4.532446 11.479161 21 C 5.799713 4.359288 3.772981 2.408598 9.944046 22 C 7.094270 5.403928 5.045811 1.298885 8.870303 23 C 9.187028 7.245255 7.168321 2.302650 7.767993 24 C 9.313547 7.569925 7.251205 1.377489 6.861097 25 C 10.645626 8.982819 8.577720 2.458129 5.386656 26 C 11.820878 10.043165 9.749496 3.742777 4.826613 27 C 13.056422 11.343074 10.980755 4.877946 3.505863 28 C 13.239021 11.693826 11.180684 5.071967 2.591308 29 C 12.209178 10.805588 10.182841 4.218836 3.507075 30 C 10.881577 9.433933 8.844785 2.834656 4.828397 31 C 14.598763 13.098549 12.548485 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594976 16.203915 33 H 2.148073 3.227087 2.129525 7.349029 14.523691 34 H 5.898948 4.286051 4.496366 4.125127 11.235859 35 H 7.515024 7.022042 6.627665 5.553704 11.027560 36 H 6.057248 4.903726 4.051113 2.561361 9.696417 37 H 10.039064 8.014595 8.054802 3.345517 7.736194 38 H 11.859218 9.957868 9.806440 4.102644 5.627230 39 H 13.964175 12.180579 11.887448 5.843177 3.487072 40 H 12.529889 11.279830 10.551541 4.847626 3.489265 41 H 10.106941 8.806856 8.110558 2.454879 5.645765 42 H 3.933511 3.308623 2.067829 4.952375 12.116589 43 H 4.151387 2.776216 2.082903 5.064225 12.354624 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073185 3.612086 1.516165 0.000000 15 C 4.733872 4.148402 2.692116 1.562799 0.000000 16 C 5.135439 5.062732 3.899770 2.590204 1.481176 17 C 5.873318 5.756843 4.988725 3.820903 2.452508 18 C 6.446958 5.898195 5.303718 4.366319 2.817749 19 C 5.908831 4.980178 4.497923 3.874427 2.430281 20 C 4.962138 3.929149 3.172673 2.669601 1.471204 21 C 5.507351 4.805582 2.594815 1.469419 1.578239 22 C 6.626136 6.180043 3.870022 2.618385 2.688002 23 C 8.501440 8.398470 6.064268 4.790681 4.901801 24 C 8.810888 8.385420 6.021027 4.834206 4.745744 25 C 10.214052 9.657922 7.295289 6.185320 5.980043 26 C 11.294250 10.884059 8.492242 7.339922 7.191230 27 C 12.587410 12.074356 9.688757 8.585266 8.365412 28 C 12.907225 12.178741 9.850801 8.844018 8.517358 29 C 11.982259 11.103923 8.846892 7.919595 7.529591 30 C 10.617998 9.800993 7.521627 6.551890 6.203138 31 C 14.304300 13.514311 11.206627 10.236484 9.873619 32 H 1.080538 3.135850 4.464263 4.895193 5.516731 33 H 3.149724 1.079865 2.881253 4.052957 4.429345 34 H 5.197877 5.478157 4.174151 2.767361 2.220291 35 H 7.509719 6.948079 6.340770 5.367476 3.807617 36 H 5.982682 4.912564 2.752880 2.177942 2.208631 37 H 9.265391 9.315587 7.003098 5.730339 5.880440 38 H 11.218141 11.004181 8.611640 7.405233 7.360600 39 H 13.435033 13.015378 10.612762 9.482979 9.299250 40 H 12.413956 11.378527 9.215802 8.391887 7.930365 41 H 9.946799 8.985459 6.790980 5.916731 5.504245 42 H 4.147587 2.668041 1.085381 2.173689 2.899325 43 H 3.891544 3.182357 1.092924 2.117918 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737813 4.070460 3.646711 2.647994 22 C 3.122320 4.173984 4.696510 4.618977 3.883263 23 C 4.786216 5.660608 6.399983 6.679878 6.159912 24 C 4.871944 5.629614 6.067483 6.226495 5.782659 25 C 6.121220 6.705860 6.956733 7.135476 6.839547 26 C 7.173893 7.732674 8.093631 8.394691 8.132296 27 C 8.379954 8.837825 9.065693 9.362239 9.189587 28 C 8.675997 9.047768 9.053114 9.244802 9.144810 29 C 7.835487 8.194309 8.057961 8.123254 8.022568 30 C 6.531749 6.990779 6.951197 6.992607 6.791908 31 C 10.036785 10.337382 10.259296 10.453205 10.421478 32 H 5.687617 6.360093 7.060188 6.670703 5.822057 33 H 5.510818 6.108023 5.998466 4.906490 3.911543 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186172 1.088390 2.159199 3.324192 36 H 3.479321 4.391345 4.388025 3.711097 2.720455 37 H 5.619648 6.443295 7.270268 7.651873 7.172025 38 H 7.210856 7.831727 8.375021 8.754533 8.441063 39 H 9.229881 9.681159 9.979902 10.342304 10.178104 40 H 8.337612 8.617667 8.304276 8.276541 8.242168 41 H 5.999836 6.446848 6.264056 6.158168 5.942522 42 H 4.300109 5.231665 5.249861 4.237851 2.939463 43 H 4.683449 5.875090 6.284206 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615093 2.219683 1.365124 0.000000 25 C 4.863223 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117588 4.127296 3.772686 2.484008 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339481 7.346276 9.049093 9.481732 10.915906 33 H 5.014353 6.460987 8.788455 8.611992 9.788724 34 H 2.959985 3.087634 4.335751 4.719750 6.058497 35 H 4.902209 5.340542 6.806794 6.389160 7.097549 36 H 1.084787 2.123879 4.473735 3.903873 4.933687 37 H 4.931776 3.482872 1.079503 2.208198 2.944523 38 H 6.307095 4.853333 2.725980 2.737202 2.160121 39 H 8.228263 6.870285 5.066913 4.650971 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402270 41 H 4.453727 3.723104 4.037301 2.672253 2.142747 42 H 2.761018 4.149894 6.478418 6.206922 7.348789 43 H 3.054077 4.067474 6.032202 6.075726 7.344305 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929674 13.252100 13.650157 12.783024 11.407898 33 H 11.075730 12.195936 12.177821 11.026694 9.779161 34 H 6.969128 8.247123 8.713362 8.012063 6.689569 35 H 8.171620 9.030361 8.948803 7.984114 7.003256 36 H 6.264246 7.322205 7.297141 6.197577 4.909177 37 H 2.913293 4.249065 5.290679 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145953 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628218 9.735046 9.742248 8.635593 7.371080 43 H 8.468416 9.671504 9.894829 8.958959 7.647870 31 32 33 34 35 31 C 0.000000 32 H 15.061736 0.000000 33 H 13.464780 4.164851 0.000000 34 H 10.104907 5.615499 6.075219 0.000000 35 H 10.069643 8.092486 6.992934 4.187332 0.000000 36 H 8.611041 6.910836 4.891503 3.968932 5.151642 37 H 6.630390 9.733327 9.761083 5.043113 7.621760 38 H 4.579740 11.774680 11.296362 6.846415 8.505953 39 H 2.672691 14.056938 13.177971 9.017510 9.920796 40 H 2.673503 13.263425 11.200769 8.633045 8.174088 41 H 4.595033 10.788738 8.889303 6.303689 6.364950 42 H 11.044051 5.197641 2.576499 4.785605 6.232278 43 H 11.248722 4.794993 3.549560 4.771998 7.304079 36 37 38 39 40 36 H 0.000000 37 H 5.544785 0.000000 38 H 6.628217 2.245094 0.000000 39 H 8.326090 4.696557 2.451926 0.000000 40 H 6.506364 6.336503 4.950084 4.296198 0.000000 41 H 4.090014 4.788005 4.288779 4.949116 2.476870 42 H 2.499594 7.481378 8.878851 10.711919 8.882085 43 H 3.188505 6.905883 8.533014 10.555679 9.373325 41 42 43 41 H 0.000000 42 H 6.532798 0.000000 43 H 6.992930 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193388 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029102393 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000010 0.000010 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2238 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1184 247. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001059 -0.000000086 -0.000000520 2 9 0.000000509 0.000001857 -0.000000384 3 9 0.000001788 -0.000000202 0.000000411 4 8 -0.000000359 -0.000000135 -0.000000584 5 1 -0.000000591 0.000000022 0.000000062 6 7 0.000000879 -0.000000533 0.000000577 7 7 -0.000000562 -0.000000433 0.000000193 8 7 0.000000615 -0.000000649 0.000000556 9 7 -0.000000215 -0.000000121 0.000000166 10 7 -0.000000475 -0.000000069 0.000000286 11 6 0.000000300 0.000000050 -0.000000096 12 6 0.000000709 -0.000000821 0.000000001 13 6 -0.000000056 -0.000000775 0.000000248 14 6 -0.000000033 -0.000000353 0.000000242 15 6 0.000000084 0.000000119 0.000000496 16 6 0.000000285 0.000000960 -0.000000233 17 6 0.000001106 0.000001084 -0.000000227 18 6 0.000001447 0.000001649 0.000000115 19 6 0.000001185 0.000000627 0.000000179 20 6 0.000000818 0.000000041 0.000000620 21 6 0.000000028 -0.000000200 -0.000000165 22 6 -0.000000401 -0.000000324 0.000000079 23 6 -0.000001178 0.000000328 -0.000000653 24 6 -0.000000558 0.000000159 -0.000000210 25 6 -0.000000573 0.000000037 -0.000000259 26 6 -0.000001029 0.000000125 -0.000000626 27 6 -0.000001202 0.000000048 -0.000000205 28 6 -0.000000517 -0.000000182 -0.000000123 29 6 0.000000072 -0.000000089 0.000000161 30 6 -0.000000145 -0.000000522 -0.000000131 31 6 -0.000000321 -0.000000201 -0.000000323 32 1 -0.000000137 -0.000000048 0.000000048 33 1 0.000001238 -0.000001065 0.000000813 34 1 -0.000000210 0.000001031 -0.000000349 35 1 0.000001624 0.000001454 0.000000007 36 1 0.000000372 -0.000000578 0.000000404 37 1 -0.000001642 0.000000380 -0.000000666 38 1 -0.000001510 0.000000276 -0.000000664 39 1 -0.000001416 0.000000271 -0.000000538 40 1 0.000000403 -0.000000474 0.000000321 41 1 0.000000319 -0.000000394 0.000000167 42 1 0.000000609 -0.000000953 0.000000548 43 1 -0.000000204 -0.000001310 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001857 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 0.000000467 RMS 0.000000129 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 29 30 33 42 DE= -7.28D-12 DEPred=-1.31D-11 R= 5.54D-01 Trust test= 5.54D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00043 0.00112 0.00316 0.00657 0.00852 Eigenvalues --- 0.01225 0.01470 0.01549 0.01606 0.01809 Eigenvalues --- 0.01860 0.01925 0.02041 0.02069 0.02078 Eigenvalues --- 0.02119 0.02168 0.02171 0.02206 0.02212 Eigenvalues --- 0.02232 0.02235 0.02253 0.02273 0.02415 Eigenvalues --- 0.02430 0.02478 0.02556 0.02572 0.02610 Eigenvalues --- 0.02835 0.03681 0.04537 0.05223 0.05679 Eigenvalues --- 0.05743 0.05851 0.06379 0.06790 0.07466 Eigenvalues --- 0.08124 0.08430 0.09126 0.10047 0.12362 Eigenvalues --- 0.13071 0.13271 0.15690 0.15846 0.15906 Eigenvalues --- 0.15975 0.16000 0.16003 0.16014 0.16123 Eigenvalues --- 0.16613 0.17543 0.19655 0.20235 0.20934 Eigenvalues --- 0.21991 0.22393 0.22812 0.22927 0.23881 Eigenvalues --- 0.24029 0.24308 0.24342 0.24505 0.24986 Eigenvalues --- 0.25208 0.25524 0.25898 0.26766 0.28038 Eigenvalues --- 0.29112 0.29868 0.31274 0.31938 0.32558 Eigenvalues --- 0.33275 0.34016 0.34401 0.34896 0.35068 Eigenvalues --- 0.35111 0.35294 0.35371 0.35412 0.35466 Eigenvalues --- 0.35482 0.35632 0.35651 0.35702 0.35859 Eigenvalues --- 0.36012 0.36191 0.36711 0.40438 0.42405 Eigenvalues --- 0.42758 0.43614 0.43888 0.46053 0.46325 Eigenvalues --- 0.46910 0.48025 0.48303 0.49385 0.49491 Eigenvalues --- 0.50805 0.51609 0.51992 0.52220 0.52973 Eigenvalues --- 0.54899 0.56207 0.56729 0.58926 0.60703 Eigenvalues --- 0.64971 0.67102 1.27104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.53066072D-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= 4.30260286D-04 Quartic linear search produced a step of -0.32128. Iteration 1 RMS(Cart)= 0.00001416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 -0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 -0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 -0.00000 0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 -0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 -0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 -0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 -0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 -0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 -0.00000 0.00000 0.00000 1.87018 A3 1.79659 -0.00000 -0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 -0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28107 0.00000 -0.00000 0.00000 0.00000 2.28107 A8 1.95535 -0.00000 -0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 -0.00000 -0.00000 -0.00000 1.99863 A10 2.15876 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 -0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 -0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 -0.00000 -0.00000 -0.00000 -0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 -0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 -0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 -0.00000 -0.00000 0.00000 -0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12809 0.00000 0.00000 0.00000 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2.09840 -0.00000 0.00000 0.00000 0.00000 2.09840 A44 2.18862 0.00000 0.00000 0.00000 0.00000 2.18862 A45 2.02806 0.00000 -0.00000 -0.00000 -0.00000 2.02805 A46 2.15008 -0.00000 0.00000 -0.00000 -0.00000 2.15008 A47 1.93212 0.00000 -0.00000 0.00000 0.00000 1.93212 A48 1.93849 -0.00000 -0.00000 -0.00000 -0.00000 1.93849 A49 1.98904 0.00000 0.00000 0.00000 0.00000 1.98904 A50 2.19543 0.00000 0.00000 -0.00000 0.00000 2.19543 A51 2.09846 -0.00000 -0.00000 -0.00000 -0.00000 2.09846 A52 1.93426 0.00000 0.00000 0.00000 0.00000 1.93426 A53 2.10073 -0.00000 0.00000 -0.00000 0.00000 2.10073 A54 2.24818 -0.00000 -0.00000 -0.00000 -0.00000 2.24818 A55 1.99302 -0.00000 -0.00000 -0.00000 -0.00000 1.99302 A56 2.07723 -0.00000 0.00000 -0.00000 -0.00000 2.07723 A57 2.21294 0.00000 -0.00000 0.00000 0.00000 2.21294 A58 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A59 2.08830 -0.00000 -0.00000 -0.00000 -0.00000 2.08830 A60 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A61 2.10898 0.00000 0.00000 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0.00000 3.14124 D94 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 -0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D99 3.13994 -0.00000 -0.00000 0.00000 0.00000 3.13994 D100 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 -0.00000 0.00000 -0.00008 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 0.000014 0.000004 NO Predicted change in Energy=-2.000823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704816 5.287708 7.303590 2 9 0 -1.133244 7.890943 3.766148 3 9 0 3.822574 9.715669 3.919576 4 8 0 3.136771 5.682799 4.877086 5 1 0 3.383871 5.429994 3.961541 6 7 0 5.344236 7.383667 0.976038 7 7 0 4.519356 5.987246 2.532667 8 7 0 5.005890 7.108934 3.116842 9 7 0 2.010126 7.549712 8.469472 10 7 0 -0.422604 9.362522 15.450274 11 6 0 4.742471 6.202922 1.250435 12 6 0 5.487691 7.927076 2.170910 13 6 0 4.928922 7.269570 4.559359 14 6 0 3.522456 6.995633 5.054908 15 6 0 2.376011 8.048014 4.911731 16 6 0 1.037590 7.525815 4.551428 17 6 0 0.081561 8.356577 4.102358 18 6 0 0.274778 9.788469 4.207921 19 6 0 1.550869 10.215989 4.186959 20 6 0 2.585942 9.400619 4.372445 21 6 0 3.025139 7.624238 6.286460 22 6 0 2.275308 6.935008 7.356405 23 6 0 1.066992 5.490194 8.883089 24 6 0 1.322292 6.746505 9.352205 25 6 0 0.939913 7.292740 10.667428 26 6 0 0.257112 6.517401 11.611072 27 6 0 -0.095503 7.044562 12.840458 28 6 0 0.233010 8.368267 13.148860 29 6 0 0.915252 9.152616 12.215207 30 6 0 1.262885 8.615110 10.987772 31 6 0 -0.129865 8.918741 14.422288 32 1 0 4.461261 5.483651 0.494703 33 1 0 5.921436 8.890524 2.393939 34 1 0 0.833434 6.470118 4.665987 35 1 0 -0.580735 10.406711 4.473376 36 1 0 3.628619 8.430195 6.690202 37 1 0 0.550516 4.677656 9.371311 38 1 0 -0.004250 5.489158 11.389763 39 1 0 -0.624256 6.436080 13.564820 40 1 0 1.169615 10.178655 12.454654 41 1 0 1.791174 9.216190 10.258700 42 1 0 5.264828 8.271458 4.807230 43 1 0 5.590744 6.540340 5.033383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229237 0.000000 3 F 5.961820 5.283303 0.000000 4 O 2.845087 4.933874 4.201332 0.000000 5 H 3.742829 5.147696 4.308275 0.981423 0.000000 6 N 7.594495 7.071053 4.051926 4.794166 4.071007 7 N 5.583252 6.090766 4.038584 2.738710 1.908282 8 N 5.634076 6.222709 2.973161 2.936992 2.482600 9 N 2.563037 5.667316 5.355174 4.202372 5.167381 10 N 9.354062 11.797854 12.292406 11.747418 12.725762 11 C 6.834153 6.610768 4.506652 4.000174 3.129426 12 C 6.900783 6.810497 3.004915 4.229301 3.723954 13 C 4.674767 6.145336 2.759842 2.414663 2.475603 14 C 3.358184 4.913047 2.962709 1.379821 1.914650 15 C 3.713594 3.694848 2.420329 2.484793 2.961870 16 C 3.609530 2.337200 3.598727 2.812351 3.200854 17 C 4.722372 1.343727 3.984434 4.133231 4.414744 18 C 5.646683 2.403808 3.560238 5.049288 5.359428 19 C 5.833100 3.575945 2.341465 4.851925 5.129957 20 C 5.126795 4.059441 1.354107 3.792131 4.070798 21 C 2.870049 4.869831 3.257626 2.401662 3.216931 22 C 1.744090 5.042021 4.683791 2.908121 3.875446 23 C 1.715412 6.065289 7.077029 4.513219 5.439963 24 C 2.543862 6.208336 6.676886 4.944744 5.919677 25 C 3.990067 7.230733 7.727472 6.398918 7.376427 26 C 4.707695 8.084711 9.060936 7.371267 8.335131 27 C 6.081495 9.172588 10.102884 8.701568 9.672023 28 C 6.769286 9.493671 9.994006 9.168741 10.147325 29 C 6.299595 8.784916 8.808350 8.415628 9.384828 30 C 4.983984 7.643147 7.597541 7.032096 8.000716 31 C 8.199165 10.752509 11.250059 10.594957 11.573458 32 H 7.348288 6.913457 5.481574 4.582490 3.630787 33 H 7.407081 7.256075 2.722803 4.920353 4.568575 34 H 3.018998 2.587717 4.475007 2.443316 2.843032 35 H 6.279972 2.671054 4.491477 6.024797 6.383400 36 H 3.735303 5.613931 3.060463 3.328286 4.062844 37 H 2.445412 6.676685 8.112296 5.281770 6.153010 38 H 4.433767 8.072342 9.397429 7.233151 8.164640 39 H 6.778372 9.919157 11.115788 9.496815 10.454677 40 H 7.123290 9.275070 8.949866 9.027844 9.979263 41 H 4.916615 7.243047 6.675369 6.577024 7.518389 42 H 5.273354 6.493379 2.225707 3.351814 3.510998 43 H 4.671549 6.974384 3.801277 2.604187 2.692954 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631983 6.149759 0.000000 10 N 15.705917 14.236574 13.662384 7.611573 0.000000 11 C 1.353357 1.319247 2.091345 7.835435 15.436855 12 C 1.320452 2.198062 1.340252 7.204703 14.605944 13 C 3.609113 2.433019 1.453472 4.887416 12.313867 14 C 4.484042 2.893502 2.443258 3.775367 11.367907 15 C 4.974073 3.807971 3.319603 3.611052 10.982762 16 C 5.599181 4.308746 4.240193 4.037012 11.148565 17 C 6.198079 5.269885 5.174637 4.841702 11.403565 18 C 6.475148 5.939041 5.545609 5.117059 11.272013 19 C 5.720289 5.425023 4.768240 5.065557 11.466702 20 C 4.817870 4.332896 3.561532 4.532444 11.479159 21 C 5.799714 4.359288 3.772982 2.408598 9.944046 22 C 7.094272 5.403930 5.045812 1.298885 8.870303 23 C 9.187030 7.245257 7.168322 2.302650 7.767994 24 C 9.313549 7.569927 7.251207 1.377489 6.861097 25 C 10.645627 8.982821 8.577721 2.458129 5.386657 26 C 11.820880 10.043169 9.749500 3.742777 4.826614 27 C 13.056424 11.343077 10.980758 4.877947 3.505863 28 C 13.239021 11.693827 11.180684 5.071967 2.591308 29 C 12.209177 10.805587 10.182838 4.218836 3.507076 30 C 10.881576 9.433932 8.844783 2.834656 4.828398 31 C 14.598763 13.098550 12.548485 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594976 16.203916 33 H 2.148074 3.227087 2.129524 7.349029 14.523688 34 H 5.898952 4.286052 4.496368 4.125121 11.235857 35 H 7.515015 7.022034 6.627662 5.553718 11.027585 36 H 6.057247 4.903725 4.051112 2.561361 9.696417 37 H 10.039067 8.014598 8.054803 3.345517 7.736195 38 H 11.859222 9.957874 9.806446 4.102644 5.627230 39 H 13.964178 12.180583 11.887452 5.843177 3.487071 40 H 12.529886 11.279827 10.551536 4.847626 3.489266 41 H 10.106938 8.806852 8.110552 2.454878 5.645766 42 H 3.933512 3.308623 2.067830 4.952375 12.116587 43 H 4.151387 2.776214 2.082902 5.064224 12.354622 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481591 2.539532 0.000000 14 C 4.073185 3.612087 1.516165 0.000000 15 C 4.733876 4.148407 2.692118 1.562800 0.000000 16 C 5.135440 5.062734 3.899768 2.590202 1.481175 17 C 5.873310 5.756839 4.988722 3.820900 2.452508 18 C 6.446948 5.898190 5.303717 4.366318 2.817749 19 C 5.908824 4.980175 4.497923 3.874427 2.430282 20 C 4.962139 3.929152 3.172674 2.669601 1.471203 21 C 5.507351 4.805583 2.594814 1.469419 1.578238 22 C 6.626138 6.180045 3.870022 2.618386 2.688001 23 C 8.501443 8.398471 6.064267 4.790682 4.901802 24 C 8.810890 8.385421 6.021026 4.834207 4.745741 25 C 10.214054 9.657923 7.295289 6.185320 5.980038 26 C 11.294253 10.884062 8.492246 7.339923 7.191223 27 C 12.587413 12.074358 9.688760 8.585267 8.365405 28 C 12.907226 12.178740 9.850800 8.844018 8.517354 29 C 11.982258 11.103920 8.846887 7.919594 7.529589 30 C 10.617998 9.800991 7.521622 6.551888 6.203138 31 C 14.304301 13.514310 11.206626 10.236484 9.873615 32 H 1.080538 3.135850 4.464263 4.895193 5.516735 33 H 3.149724 1.079865 2.881252 4.052957 4.429350 34 H 5.197880 5.478160 4.174149 2.767357 2.220290 35 H 7.509708 6.948074 6.340771 5.367477 3.807618 36 H 5.982681 4.912563 2.752877 2.177941 2.208631 37 H 9.265395 9.315589 7.003096 5.730339 5.880442 38 H 11.218145 11.004185 8.611648 7.405236 7.360590 39 H 13.435036 13.015381 10.612768 9.482982 9.299241 40 H 12.413954 11.378522 9.215794 8.391885 7.930366 41 H 9.946797 8.985454 6.790970 5.916727 5.504248 42 H 4.147588 2.668042 1.085381 2.173690 2.899330 43 H 3.891543 3.182358 1.092924 2.117916 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349249 1.330643 0.000000 21 C 2.640147 3.737816 4.070468 3.646718 2.647995 22 C 3.122321 4.173991 4.696521 4.618986 3.883264 23 C 4.786220 5.660619 6.399998 6.679889 6.159914 24 C 4.871944 5.629621 6.067495 6.226503 5.782658 25 C 6.121218 6.705867 6.956745 7.135484 6.839544 26 C 7.173884 7.732669 8.093631 8.394690 8.132288 27 C 8.379947 8.837823 9.065695 9.362239 9.189580 28 C 8.675996 9.047777 9.053128 9.244810 9.144807 29 C 7.835493 8.194329 8.057987 8.123271 8.022569 30 C 6.531756 6.990800 6.951223 6.992625 6.791910 31 C 10.036785 10.337392 10.259311 10.453213 10.421475 32 H 5.687616 6.360082 7.060176 6.670694 5.822057 33 H 5.510820 6.108022 5.998464 4.906489 3.911548 34 H 1.081342 2.107539 3.396083 3.843922 3.427139 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391352 4.388038 3.711109 2.720459 37 H 5.619655 6.443309 7.270285 7.651885 7.172028 38 H 7.210840 7.831712 8.375010 8.754525 8.441052 39 H 9.229869 9.681150 9.979897 10.342300 10.178095 40 H 8.337624 8.617695 8.304311 8.276565 8.242173 41 H 5.999850 6.446879 6.264095 6.158196 5.942530 42 H 4.300111 5.231667 5.249866 4.237857 2.939468 43 H 4.683445 5.875085 6.284204 5.526973 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623452 5.703780 4.229335 32 H 6.339481 7.346277 9.049096 9.481734 10.915907 33 H 5.014353 6.460987 8.788455 8.611992 9.788723 34 H 2.959982 3.087631 4.335752 4.719747 6.058493 35 H 4.902220 5.340558 6.806814 6.389178 7.097567 36 H 1.084787 2.123879 4.473733 3.903872 4.933686 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307096 4.853333 2.725981 2.737202 2.160120 39 H 8.228264 6.870286 5.066915 4.650972 3.402260 40 H 6.929259 6.142959 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149894 6.478417 6.206921 7.348788 43 H 3.054074 4.067470 6.032195 6.075723 7.344304 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929676 13.252102 13.650158 12.783024 11.407898 33 H 11.075731 12.195937 12.177819 11.026689 9.779157 34 H 6.969117 8.247113 8.713359 8.012066 6.689572 35 H 8.171624 9.030368 8.948825 7.984151 7.003293 36 H 6.264248 7.322206 7.297140 6.197574 4.909174 37 H 2.913293 4.249065 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401634 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628221 9.735048 9.742246 8.635587 7.371074 43 H 8.468421 9.671508 9.894827 8.958951 7.647861 31 32 33 34 35 31 C 0.000000 32 H 15.061736 0.000000 33 H 13.464777 4.164852 0.000000 34 H 10.104905 5.615501 6.075222 0.000000 35 H 10.069666 8.092471 6.992933 4.187332 0.000000 36 H 8.611041 6.910834 4.891502 3.968930 5.151659 37 H 6.630390 9.733331 9.761084 5.043117 7.621782 38 H 4.579740 11.774683 11.296366 6.846397 8.505943 39 H 2.672691 14.056941 13.177973 9.017497 9.920794 40 H 2.673503 13.263424 11.200762 8.633053 8.174137 41 H 4.595034 10.788737 8.889296 6.303698 6.365003 42 H 11.044049 5.197642 2.576500 4.785606 6.232284 43 H 11.248720 4.794991 3.549561 4.771992 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544782 0.000000 38 H 6.628220 2.245094 0.000000 39 H 8.326092 4.696558 2.451926 0.000000 40 H 6.506359 6.336503 4.950084 4.296198 0.000000 41 H 4.090008 4.788004 4.288778 4.949116 2.476871 42 H 2.499592 7.481376 8.878857 10.711924 8.882075 43 H 3.188501 6.905876 8.533024 10.555687 9.373313 41 42 43 41 H 0.000000 42 H 6.532787 0.000000 43 H 6.992914 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193384 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024694604 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000022 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 912 274. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2821 127. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001148 0.000000182 -0.000000550 2 9 0.000000584 0.000001948 -0.000000335 3 9 0.000001093 -0.000000313 0.000000683 4 8 -0.000000461 -0.000000251 0.000000002 5 1 -0.000000678 -0.000000028 -0.000000285 6 7 0.000000579 -0.000000544 0.000000224 7 7 -0.000000088 -0.000000186 0.000000227 8 7 0.000000115 -0.000000794 0.000000237 9 7 -0.000000242 -0.000000125 0.000000172 10 7 -0.000000334 -0.000000281 -0.000000291 11 6 0.000000230 -0.000000109 0.000000063 12 6 0.000000877 -0.000000840 0.000000781 13 6 0.000000200 -0.000000934 0.000000280 14 6 0.000000290 -0.000000229 -0.000000010 15 6 0.000000383 0.000000130 0.000000325 16 6 0.000000185 0.000000757 -0.000000254 17 6 0.000000749 0.000001467 -0.000000286 18 6 0.000001298 0.000001320 0.000000069 19 6 0.000001458 0.000000477 0.000000477 20 6 0.000001535 0.000000415 -0.000000014 21 6 -0.000000028 -0.000000248 0.000000044 22 6 -0.000000228 -0.000000349 -0.000000047 23 6 -0.000001165 0.000000193 -0.000000399 24 6 -0.000000645 0.000000008 -0.000000346 25 6 -0.000000593 -0.000000050 -0.000000204 26 6 -0.000001146 0.000000147 -0.000000363 27 6 -0.000000977 0.000000149 -0.000000391 28 6 -0.000000509 -0.000000090 -0.000000115 29 6 -0.000000128 -0.000000350 0.000000162 30 6 -0.000000082 -0.000000236 0.000000051 31 6 -0.000000409 -0.000000097 -0.000000009 32 1 -0.000000048 -0.000000045 -0.000000012 33 1 0.000001192 -0.000000916 0.000000661 34 1 -0.000000219 0.000000883 -0.000000276 35 1 0.000001594 0.000001599 0.000000070 36 1 0.000000293 -0.000000469 0.000000289 37 1 -0.000001617 0.000000345 -0.000000690 38 1 -0.000001488 0.000000231 -0.000000633 39 1 -0.000001385 0.000000208 -0.000000547 40 1 0.000000365 -0.000000417 0.000000255 41 1 0.000000251 -0.000000346 0.000000173 42 1 0.000000453 -0.000001043 0.000000553 43 1 -0.000000108 -0.000001170 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000640 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 0.000000061 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 29 33 43 DE= -3.09D-11 DEPred=-2.00D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00078 0.00228 0.00243 0.00325 0.00577 Eigenvalues --- 0.01200 0.01395 0.01495 0.01591 0.01796 Eigenvalues --- 0.01836 0.01930 0.01960 0.02057 0.02081 Eigenvalues --- 0.02120 0.02159 0.02171 0.02202 0.02210 Eigenvalues --- 0.02221 0.02233 0.02234 0.02258 0.02384 Eigenvalues --- 0.02422 0.02507 0.02544 0.02574 0.02618 Eigenvalues --- 0.02820 0.03709 0.04199 0.05253 0.05616 Eigenvalues --- 0.05725 0.05894 0.06400 0.06725 0.07461 Eigenvalues --- 0.07902 0.08353 0.09081 0.09948 0.12183 Eigenvalues --- 0.12961 0.13977 0.15719 0.15833 0.15923 Eigenvalues --- 0.15981 0.15998 0.16003 0.16012 0.16099 Eigenvalues --- 0.16529 0.17613 0.19529 0.19941 0.20984 Eigenvalues --- 0.21990 0.22445 0.22885 0.22904 0.23899 Eigenvalues --- 0.24008 0.24297 0.24321 0.24472 0.24997 Eigenvalues --- 0.25257 0.25685 0.25883 0.26629 0.27995 Eigenvalues --- 0.28996 0.29870 0.30857 0.31919 0.32552 Eigenvalues --- 0.33248 0.33988 0.34386 0.34974 0.35059 Eigenvalues --- 0.35166 0.35290 0.35369 0.35427 0.35451 Eigenvalues --- 0.35478 0.35620 0.35642 0.35773 0.35866 Eigenvalues --- 0.36005 0.36223 0.36779 0.40295 0.42273 Eigenvalues --- 0.42756 0.43330 0.44650 0.46078 0.46242 Eigenvalues --- 0.46851 0.47820 0.48273 0.49117 0.49371 Eigenvalues --- 0.50608 0.51492 0.51585 0.52416 0.53470 Eigenvalues --- 0.54472 0.56241 0.56911 0.58902 0.60579 Eigenvalues --- 0.64944 0.67290 1.31640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.14397016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80020 0.19980 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 -0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 -0.00000 0.00000 0.00000 2.95327 R22 2.77680 0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 0.00000 -0.00000 -0.00000 2.79901 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 -0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 -0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 -0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 -0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 -0.00000 -0.00000 0.00000 0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 -0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 -0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 0.00000 -0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 -0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 -0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 0.00000 -0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28107 -0.00000 -0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 0.00000 -0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 -0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 -0.00000 0.00000 0.00000 2.21142 A14 2.14510 0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 -0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 -0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 -0.00000 -0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 -0.00000 0.00000 0.00000 1.90651 A21 1.97043 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00068 D92 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D93 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D94 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D96 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D97 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 0.00000 -0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 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=-1.333421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704780 5.287716 7.303582 2 9 0 -1.133235 7.890931 3.766104 3 9 0 3.822580 9.715663 3.919588 4 8 0 3.136770 5.682795 4.877093 5 1 0 3.383854 5.429998 3.961541 6 7 0 5.344256 7.383679 0.976051 7 7 0 4.519331 5.987268 2.532665 8 7 0 5.005890 7.108939 3.116852 9 7 0 2.010125 7.549710 8.469477 10 7 0 -0.422583 9.362519 15.450287 11 6 0 4.742459 6.202948 1.250437 12 6 0 5.487718 7.927074 2.170929 13 6 0 4.928920 7.269566 4.559369 14 6 0 3.522453 6.995630 5.054914 15 6 0 2.376005 8.048009 4.911728 16 6 0 1.037589 7.525808 4.551413 17 6 0 0.081566 8.356567 4.102325 18 6 0 0.274781 9.788460 4.207881 19 6 0 1.550871 10.215982 4.186935 20 6 0 2.585942 9.400612 4.372439 21 6 0 3.025126 7.624238 6.286461 22 6 0 2.275294 6.935008 7.356405 23 6 0 1.066965 5.490202 8.883085 24 6 0 1.322285 6.746506 9.352208 25 6 0 0.939916 7.292740 10.667435 26 6 0 0.257135 6.517394 11.611089 27 6 0 -0.095474 7.044555 12.840476 28 6 0 0.233024 8.368265 13.148871 29 6 0 0.915246 9.152620 12.215207 30 6 0 1.262874 8.615114 10.987771 31 6 0 -0.129847 8.918739 14.422299 32 1 0 4.461235 5.483689 0.494697 33 1 0 5.921488 8.890509 2.393968 34 1 0 0.833431 6.470112 4.665977 35 1 0 -0.580737 10.406703 4.473321 36 1 0 3.628600 8.430199 6.690204 37 1 0 0.550478 4.677669 9.371303 38 1 0 -0.004213 5.489147 11.389786 39 1 0 -0.624211 6.436069 13.564847 40 1 0 1.169597 10.178664 12.454648 41 1 0 1.791148 9.216199 10.258691 42 1 0 5.264826 8.271452 4.807247 43 1 0 5.590740 6.540332 5.033390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229227 0.000000 3 F 5.961812 5.283305 0.000000 4 O 2.845090 4.933873 4.201330 0.000000 5 H 3.742829 5.147667 4.308267 0.981423 0.000000 6 N 7.594505 7.071039 4.051920 4.794176 4.071019 7 N 5.583254 6.090714 4.038557 2.738707 1.908283 8 N 5.634083 6.222692 2.973150 2.936995 2.482608 9 N 2.563038 5.667351 5.355169 4.202371 5.167378 10 N 9.354062 11.797912 12.292401 11.747416 12.725760 11 C 6.834158 6.610722 4.506630 4.000179 3.129432 12 C 6.900794 6.810500 3.004920 4.229310 3.723966 13 C 4.674775 6.145331 2.759836 2.414662 2.475609 14 C 3.358187 4.913046 2.962704 1.379821 1.914648 15 C 3.713587 3.694847 2.420328 2.484793 2.961857 16 C 3.609520 2.337199 3.598728 2.812352 3.200832 17 C 4.722364 1.343727 3.984435 4.133230 4.414717 18 C 5.646677 2.403808 3.560238 5.049288 5.359404 19 C 5.833094 3.575946 2.341464 4.851925 5.129939 20 C 5.126788 4.059440 1.354107 3.792130 4.070783 21 C 2.870049 4.869835 3.257619 2.401662 3.216928 22 C 1.744090 5.042035 4.683785 2.908121 3.875443 23 C 1.715412 6.065301 7.077022 4.513221 5.439963 24 C 2.543863 6.208369 6.676880 4.944744 5.919675 25 C 3.990067 7.230778 7.727467 6.398918 7.376425 26 C 4.707696 8.084771 9.060933 7.371266 8.335130 27 C 6.081496 9.172651 10.102881 8.701567 9.672022 28 C 6.769287 9.493725 9.994000 9.168741 10.147323 29 C 6.299596 8.784958 8.808343 8.415627 9.384825 30 C 4.983984 7.643183 7.597533 7.032095 8.000714 31 C 8.199165 10.752566 11.250053 10.594955 11.573455 32 H 7.348290 6.913393 5.481547 4.582493 3.630791 33 H 7.407095 7.256103 2.722831 4.920364 4.568589 34 H 3.018985 2.587715 4.475010 2.443320 2.843014 35 H 6.279967 2.671052 4.491476 6.024798 6.383376 36 H 3.735307 5.613933 3.060450 3.328287 4.062845 37 H 2.445412 6.676691 8.112289 5.281772 6.153011 38 H 4.433768 8.072409 9.397428 7.233150 8.164639 39 H 6.778374 9.919229 11.115786 9.496814 10.454676 40 H 7.123291 9.275104 8.949856 9.027843 9.979260 41 H 4.916615 7.243068 6.675358 6.577023 7.518385 42 H 5.273358 6.493378 2.225703 3.351812 3.511002 43 H 4.671563 6.974380 3.801272 2.604183 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355049 0.000000 9 N 8.203379 6.631974 6.149755 0.000000 10 N 15.705914 14.236565 13.662377 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835430 15.436849 12 C 1.320452 2.198062 1.340252 7.204704 14.605941 13 C 3.609113 2.433019 1.453472 4.887412 12.313859 14 C 4.484046 2.893492 2.443257 3.775366 11.367905 15 C 4.974073 3.807944 3.319597 3.611059 10.982771 16 C 5.599178 4.308709 4.240184 4.037032 11.148591 17 C 6.198064 5.269835 5.174621 4.841733 11.403611 18 C 6.475128 5.938991 5.545590 5.117091 11.272064 19 C 5.720270 5.424978 4.768223 5.065579 11.466735 20 C 4.817860 4.332860 3.561519 4.532452 11.479171 21 C 5.799715 4.359278 3.772980 2.408597 9.944045 22 C 7.094276 5.403922 5.045812 1.298885 8.870303 23 C 9.187038 7.245256 7.168325 2.302649 7.767994 24 C 9.313552 7.569922 7.251205 1.377489 6.861097 25 C 10.645628 8.982814 8.577717 2.458129 5.386656 26 C 11.820884 10.043163 9.749496 3.742776 4.826613 27 C 13.056426 11.343071 10.980753 4.877947 3.505862 28 C 13.239020 11.693819 11.180678 5.071967 2.591308 29 C 12.209174 10.805578 10.182832 4.218836 3.507076 30 C 10.881574 9.433923 8.844778 2.834655 4.828398 31 C 14.598760 13.098541 12.548478 6.472233 1.157322 32 H 2.149742 2.100067 3.132695 8.594969 16.203909 33 H 2.148074 3.227086 2.129524 7.349035 14.523687 34 H 5.898959 4.286026 4.496366 4.125137 11.235876 35 H 7.514993 7.021982 6.627643 5.553759 11.027652 36 H 6.057246 4.903717 4.051111 2.561354 9.696409 37 H 10.039077 8.014600 8.054808 3.345516 7.736194 38 H 11.859227 9.957870 9.806442 4.102644 5.627229 39 H 13.964181 12.180578 11.887447 5.843177 3.487069 40 H 12.529881 11.279817 10.551530 4.847626 3.489267 41 H 10.106934 8.806841 8.110547 2.454877 5.645767 42 H 3.933511 3.308622 2.067830 4.952365 12.116573 43 H 4.151384 2.776225 2.082902 5.064222 12.354615 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073181 3.612094 1.516165 0.000000 15 C 4.733858 4.148417 2.692119 1.562801 0.000000 16 C 5.135412 5.062743 3.899767 2.590203 1.481175 17 C 5.873267 5.756842 4.988717 3.820900 2.452507 18 C 6.446900 5.898190 5.303714 4.366319 2.817750 19 C 5.908782 4.980175 4.497920 3.874427 2.430284 20 C 4.962109 3.929156 3.172672 2.669600 1.471204 21 C 5.507344 4.805588 2.594816 1.469419 1.578237 22 C 6.626135 6.180050 3.870022 2.618386 2.688003 23 C 8.501446 8.398479 6.064269 4.790682 4.901800 24 C 8.810888 8.385425 6.021023 4.834206 4.745746 25 C 10.214051 9.657924 7.295283 6.185319 5.980045 26 C 11.294252 10.884063 8.492238 7.339922 7.191233 27 C 12.587411 12.074358 9.688752 8.585265 8.365416 28 C 12.907220 12.178738 9.850793 8.844016 8.517362 29 C 11.982250 11.103918 8.846883 7.919592 7.529595 30 C 10.617991 9.800990 7.521618 6.551887 6.203142 31 C 14.304295 13.514307 11.206618 10.236481 9.873623 32 H 1.080538 3.135849 4.464263 4.895186 5.516709 33 H 3.149723 1.079865 2.881251 4.052969 4.429375 34 H 5.197865 5.478175 4.174150 2.767360 2.220290 35 H 7.509657 6.948072 6.340769 5.367479 3.807619 36 H 5.982675 4.912565 2.752882 2.177942 2.208629 37 H 9.265401 9.315598 7.003099 5.730341 5.880438 38 H 11.218147 11.004187 8.611638 7.405234 7.360602 39 H 13.435036 13.015381 10.612757 9.482980 9.299254 40 H 12.413944 11.378519 9.215790 8.391883 7.930369 41 H 9.946787 8.985453 6.790969 5.916726 5.504247 42 H 4.147587 2.668042 1.085381 2.173689 2.899332 43 H 3.891548 3.182350 1.092924 2.117917 3.552803 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762850 2.371379 1.345964 0.000000 20 C 2.438097 2.726699 2.349249 1.330643 0.000000 21 C 2.640149 3.737821 4.070473 3.646721 2.647993 22 C 3.122329 4.174004 4.696535 4.618995 3.883266 23 C 4.786224 5.660630 6.400009 6.679894 6.159912 24 C 4.871961 5.629650 6.067524 6.226521 5.782664 25 C 6.121241 6.705905 6.956785 7.135509 6.839554 26 C 7.173914 7.732718 8.093681 8.394722 8.132302 27 C 8.379977 8.837874 9.065749 9.362274 9.189595 28 C 8.676021 9.047821 9.053176 9.244840 9.144819 29 C 7.835511 8.194363 8.058025 8.123294 8.022577 30 C 6.531772 6.990830 6.951257 6.992645 6.791916 31 C 10.036810 10.337437 10.259360 10.453244 10.421487 32 H 5.687577 6.360023 7.060112 6.670640 5.822018 33 H 5.510848 6.108049 5.998491 4.906516 3.911575 34 H 1.081342 2.107538 3.396083 3.843923 3.427140 35 H 3.305243 2.186170 1.088390 2.159200 3.324191 36 H 3.479323 4.391354 4.388041 3.711109 2.720454 37 H 5.619655 6.443315 7.270290 7.651887 7.172025 38 H 7.210874 7.831766 8.375064 8.754560 8.441068 39 H 9.229903 9.681207 9.979956 10.342338 10.178112 40 H 8.337638 8.617723 8.304343 8.276583 8.242178 41 H 5.999858 6.446897 6.264116 6.158207 5.942530 42 H 4.300112 5.231667 5.249867 4.237858 2.939469 43 H 4.683444 5.875082 6.284204 5.526973 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889853 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863221 3.588053 2.539525 1.474584 0.000000 26 C 6.102339 4.727548 3.025385 2.507903 1.399226 27 C 7.282122 5.975582 4.407746 3.777154 2.419863 28 C 7.445944 6.306961 5.213025 4.269806 2.795349 29 C 6.475923 5.511397 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772685 2.484007 1.398425 31 C 8.821646 7.723131 6.623452 5.703780 4.229335 32 H 6.339470 7.346271 9.049097 9.481730 10.915903 33 H 5.014365 6.460997 8.788465 8.611999 9.788727 34 H 2.959984 3.087637 4.335754 4.719760 6.058510 35 H 4.902228 5.340575 6.806829 6.389215 7.097618 36 H 1.084787 2.123877 4.473733 3.903867 4.933680 37 H 4.931775 3.482870 1.079503 2.208197 2.944522 38 H 6.307094 4.853332 2.725982 2.737202 2.160120 39 H 8.228263 6.870286 5.066916 4.650972 3.402261 40 H 6.929258 6.142959 5.894766 4.629056 3.402271 41 H 4.453723 3.723102 4.037299 2.672251 2.142747 42 H 2.761017 4.149890 6.478414 6.206913 7.348777 43 H 3.054081 4.067474 6.032202 6.075723 7.344300 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398294 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408415 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929676 13.252100 13.650152 12.783014 11.407889 33 H 11.075734 12.195938 12.177819 11.026690 9.779160 34 H 6.969141 8.247138 8.713378 8.012080 6.689583 35 H 8.171688 9.030437 8.948888 7.984202 7.003338 36 H 6.264241 7.322198 7.297133 6.197568 4.909168 37 H 2.913293 4.249066 5.290680 5.314700 4.315547 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386107 3.865358 3.391147 2.144575 1.082559 42 H 8.628207 9.735033 9.742232 8.635577 7.371065 43 H 8.468411 9.671498 9.894821 8.958950 7.647862 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464776 4.164852 0.000000 34 H 10.104924 5.615476 6.075251 0.000000 35 H 10.069732 8.092403 6.992959 4.187330 0.000000 36 H 8.611033 6.910825 4.891509 3.968930 5.151665 37 H 6.630390 9.733336 9.761095 5.043115 7.621791 38 H 4.579740 11.774686 11.296369 6.846426 8.506011 39 H 2.672690 14.056942 13.177973 9.017525 9.920870 40 H 2.673502 13.263412 11.200763 8.633062 8.174181 41 H 4.595034 10.788724 8.889299 6.303702 6.365032 42 H 11.044035 5.197640 2.576499 4.785609 6.232287 43 H 11.248713 4.794999 3.549545 4.771993 7.304083 36 37 38 39 40 36 H 0.000000 37 H 5.544782 0.000000 38 H 6.628212 2.245095 0.000000 39 H 8.326084 4.696560 2.451927 0.000000 40 H 6.506354 6.336503 4.950084 4.296197 0.000000 41 H 4.090003 4.788003 4.288778 4.949116 2.476872 42 H 2.499593 7.481375 8.878842 10.711907 8.882066 43 H 3.188514 6.905885 8.533010 10.555674 9.373315 41 42 43 41 H 0.000000 42 H 6.532781 0.000000 43 H 6.992920 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193383 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8025234414 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000015 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1954 67. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2848 2041. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000000954 0.000000354 -0.000000330 2 9 0.000000581 0.000001974 -0.000000432 3 9 0.000001313 -0.000000272 0.000000543 4 8 -0.000000802 -0.000000049 0.000000193 5 1 -0.000000453 -0.000000219 -0.000000428 6 7 0.000000548 -0.000000563 0.000000403 7 7 0.000000096 -0.000000371 -0.000000102 8 7 0.000000072 -0.000000758 0.000000245 9 7 -0.000000202 -0.000000277 -0.000000257 10 7 -0.000000305 -0.000000203 -0.000000240 11 6 0.000000110 -0.000000446 0.000000194 12 6 0.000000924 -0.000000466 0.000000668 13 6 0.000000321 -0.000000871 0.000000484 14 6 0.000000014 -0.000000186 -0.000000014 15 6 0.000000753 0.000000097 -0.000000075 16 6 0.000000276 0.000000756 -0.000000137 17 6 0.000000535 0.000001617 -0.000000076 18 6 0.000001366 0.000001100 0.000000050 19 6 0.000001450 0.000000378 0.000000423 20 6 0.000001121 0.000000525 0.000000248 21 6 0.000000077 -0.000000311 0.000000269 22 6 -0.000000310 0.000000116 -0.000000147 23 6 -0.000001265 0.000000007 -0.000000246 24 6 -0.000000785 -0.000000089 -0.000000284 25 6 -0.000000736 -0.000000132 -0.000000188 26 6 -0.000001129 0.000000086 -0.000000196 27 6 -0.000000986 0.000000020 -0.000000654 28 6 -0.000000462 0.000000008 -0.000000132 29 6 0.000000009 -0.000000485 -0.000000065 30 6 -0.000000086 0.000000095 0.000000162 31 6 -0.000000485 -0.000000196 0.000000005 32 1 -0.000000035 0.000000016 -0.000000054 33 1 0.000001133 -0.000000861 0.000000617 34 1 -0.000000172 0.000000880 -0.000000348 35 1 0.000001549 0.000001629 0.000000099 36 1 0.000000450 -0.000000685 0.000000280 37 1 -0.000001615 0.000000291 -0.000000645 38 1 -0.000001564 0.000000254 -0.000000605 39 1 -0.000001452 0.000000149 -0.000000577 40 1 0.000000454 -0.000000374 0.000000254 41 1 0.000000290 -0.000000363 0.000000290 42 1 0.000000636 -0.000001051 0.000000486 43 1 -0.000000282 -0.000001126 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 RMS 0.000000642 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 0.000000092 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 29 30 33 44 DE= 5.82D-11 DEPred=-1.33D-11 R=-4.37D+00 Trust test=-4.37D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00099 0.00191 0.00242 0.00548 0.00888 Eigenvalues --- 0.01092 0.01471 0.01582 0.01651 0.01806 Eigenvalues --- 0.01854 0.01904 0.01992 0.02062 0.02113 Eigenvalues --- 0.02129 0.02171 0.02173 0.02197 0.02211 Eigenvalues --- 0.02224 0.02232 0.02235 0.02260 0.02412 Eigenvalues --- 0.02444 0.02532 0.02563 0.02617 0.02651 Eigenvalues --- 0.02889 0.03730 0.04482 0.05125 0.05601 Eigenvalues --- 0.05719 0.05838 0.06419 0.06619 0.07469 Eigenvalues --- 0.08023 0.08366 0.09180 0.10041 0.11938 Eigenvalues --- 0.12959 0.13144 0.15729 0.15829 0.15911 Eigenvalues --- 0.15974 0.15998 0.16003 0.16009 0.16092 Eigenvalues --- 0.16362 0.17672 0.19630 0.20098 0.20942 Eigenvalues --- 0.22004 0.22445 0.22826 0.22882 0.23893 Eigenvalues --- 0.23990 0.24298 0.24349 0.24498 0.24979 Eigenvalues --- 0.25257 0.25630 0.25891 0.26513 0.28042 Eigenvalues --- 0.28927 0.29890 0.31376 0.31818 0.32566 Eigenvalues --- 0.33238 0.33961 0.34392 0.34870 0.35049 Eigenvalues --- 0.35074 0.35286 0.35366 0.35425 0.35465 Eigenvalues --- 0.35482 0.35617 0.35646 0.35680 0.35879 Eigenvalues --- 0.36021 0.36199 0.36703 0.40421 0.42252 Eigenvalues --- 0.42755 0.43397 0.44004 0.46044 0.46359 Eigenvalues --- 0.46918 0.48075 0.48280 0.49141 0.49437 Eigenvalues --- 0.50817 0.51478 0.51973 0.52519 0.53214 Eigenvalues --- 0.54333 0.56309 0.56620 0.58867 0.60559 Eigenvalues --- 0.64856 0.67036 1.28509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.24092192D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.89899594D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95327 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79901 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 -0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 -0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95975 -0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 -0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.18862 A45 2.02806 -0.00000 0.00000 -0.00000 -0.00000 2.02805 A46 2.15008 -0.00000 0.00000 -0.00000 -0.00000 2.15008 A47 1.93211 0.00000 0.00000 0.00000 0.00000 1.93212 A48 1.93849 0.00000 0.00000 0.00000 0.00000 1.93849 A49 1.98905 -0.00000 0.00000 -0.00000 -0.00000 1.98904 A50 2.19543 -0.00000 0.00000 -0.00000 -0.00000 2.19543 A51 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A52 1.93426 -0.00000 0.00000 -0.00000 -0.00000 1.93426 A53 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A54 2.24818 0.00000 0.00000 0.00000 0.00000 2.24818 A55 1.99302 0.00000 0.00000 0.00000 0.00000 1.99302 A56 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A57 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A58 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A59 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A60 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A61 2.10898 -0.00000 0.00000 -0.00000 -0.00000 2.10898 A62 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A63 2.07323 -0.00000 0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A65 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A66 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A68 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 -0.00000 0.00000 -0.00000 -0.00000 2.09607 A70 2.09108 0.00000 0.00000 0.00000 0.00000 2.09108 A71 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A74 2.07541 0.00000 0.00000 0.00000 0.00000 2.07542 A75 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A76 3.14121 0.00000 0.00000 0.00000 0.00000 3.14122 A77 3.14197 -0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.01023 0.00000 0.00000 -0.00000 -0.00000 0.01023 D2 3.12739 0.00000 0.00000 -0.00000 -0.00000 3.12739 D3 -0.00897 -0.00000 0.00000 0.00000 0.00000 -0.00897 D4 3.13822 -0.00000 0.00000 0.00000 0.00000 3.13822 D5 -0.81040 0.00000 0.00000 0.00001 0.00001 -0.81040 D6 1.74226 0.00000 0.00000 0.00001 0.00001 1.74227 D7 2.96360 -0.00000 0.00000 0.00001 0.00001 2.96361 D8 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D9 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D10 0.00822 -0.00000 0.00000 -0.00000 -0.00000 0.00822 D11 -3.12906 0.00000 0.00000 0.00000 0.00000 -3.12906 D12 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D13 3.12705 0.00000 0.00000 0.00000 0.00000 3.12705 D14 0.00509 -0.00000 0.00000 0.00000 0.00000 0.00509 D15 -3.13706 0.00000 0.00000 0.00000 0.00000 -3.13706 D16 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00572 D17 3.13175 -0.00000 0.00000 -0.00000 -0.00000 3.13175 D18 -3.13026 0.00000 0.00000 -0.00000 -0.00000 -3.13027 D19 0.00721 -0.00000 0.00000 -0.00000 -0.00000 0.00721 D20 -0.87585 -0.00000 0.00000 -0.00001 -0.00001 -0.87585 D21 -3.03018 -0.00000 0.00000 -0.00001 -0.00001 -3.03019 D22 1.18215 -0.00000 0.00000 -0.00001 -0.00001 1.18214 D23 2.24716 -0.00000 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0.00000 0.00001 0.00001 2.45232 D42 -0.07057 0.00000 0.00000 0.00000 0.00000 -0.07057 D43 0.09847 -0.00000 0.00000 -0.00001 -0.00001 0.09847 D44 2.66864 -0.00000 0.00000 -0.00000 -0.00000 2.66864 D45 -2.35732 -0.00000 0.00000 -0.00000 -0.00000 -2.35732 D46 0.21285 -0.00000 0.00000 -0.00000 -0.00000 0.21285 D47 -2.86659 -0.00000 0.00000 -0.00001 -0.00001 -2.86660 D48 0.28902 -0.00000 0.00000 -0.00001 -0.00001 0.28901 D49 -0.27284 -0.00000 0.00000 -0.00001 -0.00001 -0.27285 D50 2.88276 0.00000 0.00000 -0.00000 -0.00000 2.88275 D51 2.30173 -0.00000 0.00000 -0.00001 -0.00001 2.30172 D52 -0.82585 -0.00000 0.00000 -0.00001 -0.00001 -0.82586 D53 0.05895 0.00000 0.00000 0.00001 0.00001 0.05896 D54 3.05692 0.00000 0.00000 0.00001 0.00001 3.05693 D55 -2.49215 -0.00000 0.00000 0.00001 0.00001 -2.49214 D56 0.50583 -0.00000 0.00000 0.00000 0.00000 0.50583 D57 1.22438 0.00000 0.00000 0.00001 0.00001 1.22439 D58 -2.06084 0.00000 0.00000 0.00001 0.00001 -2.06083 D59 -0.20589 0.00000 0.00000 0.00000 0.00000 -0.20589 D60 -2.56108 0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 -0.00000 0.00000 -0.00000 -0.00000 2.31623 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02054 -0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 D67 -2.83982 0.00000 0.00000 0.00000 0.00000 -2.83982 D68 0.48938 0.00000 0.00000 0.00000 0.00000 0.48939 D69 0.49329 -0.00000 0.00000 0.00000 0.00000 0.49329 D70 -2.46069 -0.00000 0.00000 0.00000 0.00000 -2.46068 D71 -0.26550 -0.00000 0.00000 -0.00000 -0.00000 -0.26551 D72 2.67514 -0.00000 0.00000 -0.00000 -0.00000 2.67514 D73 2.74838 0.00000 0.00000 -0.00000 -0.00000 2.74838 D74 -0.24435 -0.00000 0.00000 -0.00000 -0.00000 -0.24435 D75 -0.10659 0.00000 0.00000 0.00001 0.00001 -0.10658 D76 3.00916 0.00000 0.00000 0.00001 0.00001 3.00917 D77 1.22914 -0.00000 0.00000 0.00001 0.00001 1.22915 D78 -1.93829 0.00000 0.00000 0.00001 0.00001 -1.93828 D79 -2.70130 -0.00000 0.00000 0.00001 0.00001 -2.70129 D80 0.41445 0.00000 0.00000 0.00001 0.00001 0.41446 D81 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D82 -3.13551 -0.00000 0.00000 0.00000 0.00000 -3.13551 D83 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D84 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D85 -3.12574 -0.00000 0.00000 -0.00002 -0.00002 -3.12576 D86 0.01591 -0.00000 0.00000 -0.00002 -0.00002 0.01588 D87 0.01620 -0.00000 0.00000 -0.00002 -0.00002 0.01617 D88 -3.12534 -0.00000 0.00000 -0.00002 -0.00002 -3.12537 D89 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D90 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D91 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000019 0.000004 NO Predicted change in Energy=-2.150488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704808 5.287712 7.303588 2 9 0 -1.133244 7.890936 3.766147 3 9 0 3.822573 9.715665 3.919571 4 8 0 3.136776 5.682797 4.877092 5 1 0 3.383861 5.429996 3.961542 6 7 0 5.344245 7.383670 0.976039 7 7 0 4.519339 5.987259 2.532663 8 7 0 5.005889 7.108937 3.116843 9 7 0 2.010130 7.549712 8.469475 10 7 0 -0.422607 9.362523 15.450274 11 6 0 4.742461 6.202934 1.250433 12 6 0 5.487706 7.927073 2.170914 13 6 0 4.928924 7.269571 4.559360 14 6 0 3.522459 6.995632 5.054910 15 6 0 2.376011 8.048010 4.911730 16 6 0 1.037591 7.525809 4.551427 17 6 0 0.081561 8.356570 4.102356 18 6 0 0.274777 9.788463 4.207916 19 6 0 1.550868 10.215983 4.186955 20 6 0 2.585942 9.400614 4.372441 21 6 0 3.025138 7.624239 6.286461 22 6 0 2.275308 6.935009 7.356406 23 6 0 1.066987 5.490197 8.883088 24 6 0 1.322293 6.746505 9.352206 25 6 0 0.939915 7.292741 10.667430 26 6 0 0.257115 6.517400 11.611074 27 6 0 -0.095501 7.044561 12.840459 28 6 0 0.233011 8.368267 13.148861 29 6 0 0.915252 9.152616 12.215208 30 6 0 1.262886 8.615111 10.987773 31 6 0 -0.129866 8.918741 14.422288 32 1 0 4.461242 5.483670 0.494697 33 1 0 5.921466 8.890514 2.393946 34 1 0 0.833435 6.470112 4.665990 35 1 0 -0.580736 10.406705 4.473373 36 1 0 3.628615 8.430199 6.690201 37 1 0 0.550507 4.677661 9.371308 38 1 0 -0.004246 5.489158 11.389765 39 1 0 -0.624254 6.436079 13.564822 40 1 0 1.169613 10.178657 12.454654 41 1 0 1.791175 9.216192 10.258701 42 1 0 5.264827 8.271459 4.807231 43 1 0 5.590748 6.540341 5.033382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229226 0.000000 3 F 5.961817 5.283303 0.000000 4 O 2.845084 4.933878 4.201332 0.000000 5 H 3.742825 5.147683 4.308269 0.981424 0.000000 6 N 7.594499 7.071059 4.051921 4.794174 4.071016 7 N 5.583250 6.090744 4.038565 2.738709 1.908284 8 N 5.634078 6.222706 2.973153 2.936995 2.482606 9 N 2.563037 5.667321 5.355177 4.202370 5.167378 10 N 9.354062 11.797855 12.292411 11.747415 12.725759 11 C 6.834154 6.610754 4.506636 4.000178 3.129431 12 C 6.900788 6.810510 3.004917 4.229308 3.723963 13 C 4.674770 6.145336 2.759840 2.414663 2.475609 14 C 3.358184 4.913049 2.962708 1.379822 1.914649 15 C 3.713589 3.694848 2.420329 2.484793 2.961860 16 C 3.609522 2.337200 3.598727 2.812354 3.200841 17 C 4.722363 1.343727 3.984434 4.133234 4.414731 18 C 5.646675 2.403808 3.560238 5.049290 5.359416 19 C 5.833092 3.575944 2.341465 4.851925 5.129946 20 C 5.126791 4.059441 1.354107 3.792131 4.070789 21 C 2.870048 4.869831 3.257626 2.401662 3.216929 22 C 1.744089 5.042021 4.683792 2.908119 3.875443 23 C 1.715412 6.065283 7.077029 4.513217 5.439959 24 C 2.543862 6.208336 6.676888 4.944742 5.919673 25 C 3.990067 7.230735 7.727475 6.398916 7.376423 26 C 4.707695 8.084713 9.060938 7.371263 8.335127 27 C 6.081494 9.172589 10.102887 8.701565 9.672019 28 C 6.769286 9.493673 9.994010 9.168739 10.147322 29 C 6.299595 8.784919 8.808355 8.415626 9.384825 30 C 4.983984 7.643151 7.597545 7.032094 8.000714 31 C 8.199164 10.752511 11.250063 10.594954 11.573454 32 H 7.348287 6.913435 5.481555 4.582494 3.630791 33 H 7.407089 7.256102 2.722822 4.920362 4.568586 34 H 3.018988 2.587717 4.475008 2.443320 2.843021 35 H 6.279962 2.671054 4.491476 6.024798 6.383387 36 H 3.735305 5.613929 3.060463 3.328286 4.062845 37 H 2.445412 6.676675 8.112296 5.281767 6.153006 38 H 4.433767 8.072343 9.397430 7.233147 8.164635 39 H 6.778372 9.919158 11.115791 9.496811 10.454672 40 H 7.123290 9.275073 8.949872 9.027842 9.979260 41 H 4.916615 7.243051 6.675374 6.577023 7.518387 42 H 5.273355 6.493379 2.225706 3.351813 3.511002 43 H 4.671557 6.974386 3.801276 2.604186 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631978 6.149758 0.000000 10 N 15.705919 14.236569 13.662384 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204707 14.605947 13 C 3.609113 2.433020 1.453472 4.887416 12.313868 14 C 4.484045 2.893496 2.443257 3.775367 11.367907 15 C 4.974075 3.807954 3.319599 3.611055 10.982764 16 C 5.599185 4.308726 4.240189 4.037016 11.148567 17 C 6.198083 5.269862 5.174633 4.841707 11.403568 18 C 6.475149 5.939018 5.545603 5.117063 11.272017 19 C 5.720287 5.424999 4.768233 5.065560 11.466706 20 C 4.817867 4.332875 3.561524 4.532448 11.479163 21 C 5.799716 4.359282 3.772981 2.408598 9.944046 22 C 7.094275 5.403925 5.045812 1.298885 8.870303 23 C 9.187034 7.245254 7.168323 2.302650 7.767993 24 C 9.313552 7.569923 7.251206 1.377489 6.861097 25 C 10.645630 8.982816 8.577720 2.458129 5.386656 26 C 11.820883 10.043165 9.749499 3.742777 4.826613 27 C 13.056427 11.343073 10.980758 4.877947 3.505863 28 C 13.239023 11.693823 11.180683 5.071967 2.591308 29 C 12.209179 10.805582 10.182838 4.218836 3.507075 30 C 10.881578 9.433927 8.844782 2.834656 4.828398 31 C 14.598765 13.098545 12.548485 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594973 16.203911 33 H 2.148073 3.227087 2.129525 7.349037 14.523696 34 H 5.898961 4.286038 4.496368 4.125123 11.235856 35 H 7.515017 7.022010 6.627656 5.553722 11.027587 36 H 6.057248 4.903720 4.051112 2.561360 9.696417 37 H 10.039071 8.014596 8.054805 3.345517 7.736194 38 H 11.859224 9.957870 9.806446 4.102644 5.627230 39 H 13.964181 12.180579 11.887452 5.843177 3.487071 40 H 12.529888 11.279823 10.551536 4.847626 3.489265 41 H 10.106941 8.806847 8.110552 2.454878 5.645765 42 H 3.933511 3.308623 2.067830 4.952373 12.116587 43 H 4.151385 2.776223 2.082903 5.064226 12.354626 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612092 1.516165 0.000000 15 C 4.733866 4.148415 2.692118 1.562800 0.000000 16 C 5.135429 5.062745 3.899769 2.590203 1.481175 17 C 5.873296 5.756851 4.988722 3.820902 2.452508 18 C 6.446931 5.898201 5.303717 4.366319 2.817750 19 C 5.908806 4.980183 4.497921 3.874426 2.430281 20 C 4.962123 3.929157 3.172672 2.669600 1.471204 21 C 5.507348 4.805587 2.594816 1.469419 1.578237 22 C 6.626136 6.180049 3.870022 2.618386 2.688001 23 C 8.501443 8.398476 6.064269 4.790682 4.901799 24 C 8.810888 8.385425 6.021027 4.834206 4.745742 25 C 10.214052 9.657927 7.295289 6.185320 5.980040 26 C 11.294251 10.884065 8.492246 7.339923 7.191224 27 C 12.587411 12.074362 9.688761 8.585267 8.365406 28 C 12.907223 12.178744 9.850801 8.844018 8.517356 29 C 11.982256 11.103924 8.846888 7.919594 7.529592 30 C 10.617996 9.800995 7.521623 6.551889 6.203140 31 C 14.304298 13.514314 11.206627 10.236484 9.873616 32 H 1.080538 3.135850 4.464264 4.895190 5.516721 33 H 3.149724 1.079865 2.881252 4.052967 4.429368 34 H 5.197875 5.478173 4.174151 2.767360 2.220291 35 H 7.509691 6.948084 6.340769 5.367477 3.807617 36 H 5.982679 4.912566 2.752880 2.177941 2.208630 37 H 9.265396 9.315594 7.003098 5.730339 5.880438 38 H 11.218144 11.004189 8.611647 7.405235 7.360589 39 H 13.435035 13.015385 10.612768 9.482981 9.299242 40 H 12.413952 11.378526 9.215795 8.391886 7.930369 41 H 9.946794 8.985459 6.790972 5.916728 5.504251 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891547 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737816 4.070467 3.646716 2.647994 22 C 3.122322 4.173991 4.696521 4.618985 3.883265 23 C 4.786216 5.660615 6.399994 6.679885 6.159913 24 C 4.871945 5.629623 6.067496 6.226503 5.782660 25 C 6.121221 6.705870 6.956748 7.135486 6.839548 26 C 7.173886 7.732672 8.093634 8.394692 8.132291 27 C 8.379949 8.837826 9.065699 9.362242 9.189583 28 C 8.675999 9.047781 9.053132 9.244813 9.144812 29 C 7.835496 8.194333 8.057991 8.123275 8.022574 30 C 6.531759 6.990804 6.951228 6.992629 6.791915 31 C 10.036787 10.337395 10.259315 10.453217 10.421480 32 H 5.687599 6.360060 7.060151 6.670670 5.822036 33 H 5.510842 6.108048 5.998491 4.906514 3.911568 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391350 4.388034 3.711105 2.720457 37 H 5.619649 6.443302 7.270278 7.651879 7.172026 38 H 7.210841 7.831714 8.375012 8.754526 8.441054 39 H 9.229871 9.681153 9.979900 10.342302 10.178098 40 H 8.337627 8.617700 8.304317 8.276570 8.242179 41 H 5.999855 6.446884 6.264100 6.158201 5.942535 42 H 4.300112 5.231667 5.249865 4.237855 2.939466 43 H 4.683446 5.875086 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615093 2.219683 1.365124 0.000000 25 C 4.863223 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339476 7.346273 9.049095 9.481731 10.915904 33 H 5.014363 6.460996 8.788463 8.612000 9.788731 34 H 2.959983 3.087631 4.335747 4.719745 6.058492 35 H 4.902217 5.340556 6.806808 6.389178 7.097570 36 H 1.084787 2.123879 4.473735 3.903872 4.933687 37 H 4.931776 3.482872 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725980 2.737202 2.160120 39 H 8.228264 6.870285 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402270 41 H 4.453726 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478417 6.206920 7.348787 43 H 3.054078 4.067474 6.032202 6.075727 7.344307 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929674 13.252099 13.650154 12.783019 11.407894 33 H 11.075739 12.195945 12.177827 11.026698 9.779166 34 H 6.969116 8.247112 8.713358 8.012066 6.689573 35 H 8.171626 9.030371 8.948828 7.984155 7.003297 36 H 6.264248 7.322206 7.297140 6.197574 4.909174 37 H 2.913292 4.249065 5.290679 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628220 9.735047 9.742245 8.635587 7.371074 43 H 8.468424 9.671511 9.894830 8.958955 7.647864 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464785 4.164851 0.000000 34 H 10.104904 5.615491 6.075244 0.000000 35 H 10.069669 8.092445 6.992959 4.187331 0.000000 36 H 8.611041 6.910830 4.891509 3.968930 5.151654 37 H 6.630389 9.733331 9.761092 5.043109 7.621774 38 H 4.579740 11.774681 11.296373 6.846395 8.505945 39 H 2.672691 14.056938 13.177980 9.017495 9.920797 40 H 2.673503 13.263420 11.200771 8.633053 8.174141 41 H 4.595033 10.788733 8.889305 6.303700 6.365007 42 H 11.044049 5.197641 2.576499 4.785607 6.232282 43 H 11.248723 4.794997 3.549550 4.771995 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628220 2.245093 0.000000 39 H 8.326092 4.696557 2.451926 0.000000 40 H 6.506360 6.336503 4.950084 4.296198 0.000000 41 H 4.090008 4.788004 4.288779 4.949116 2.476871 42 H 2.499593 7.481377 8.878856 10.711923 8.882076 43 H 3.188507 6.905883 8.533027 10.555690 9.373316 41 42 43 41 H 0.000000 42 H 6.532787 0.000000 43 H 6.992917 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193389 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028432785 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000020 -0.000014 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2102 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3408 2665. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001111 -0.000000016 -0.000000415 2 9 0.000000537 0.000001913 -0.000000386 3 9 0.000001365 -0.000000249 0.000000505 4 8 -0.000000473 -0.000000138 -0.000000461 5 1 -0.000000589 -0.000000026 0.000000060 6 7 0.000000788 -0.000000365 0.000000412 7 7 -0.000000171 -0.000000368 0.000000114 8 7 0.000000473 -0.000000541 0.000000339 9 7 -0.000000232 -0.000000115 0.000000140 10 7 -0.000000367 -0.000000211 -0.000000092 11 6 0.000000136 -0.000000307 0.000000104 12 6 0.000000670 -0.000000822 0.000000451 13 6 0.000000114 -0.000000793 0.000000212 14 6 -0.000000135 -0.000000438 0.000000131 15 6 0.000000421 0.000000181 0.000000033 16 6 0.000000218 0.000000965 -0.000000183 17 6 0.000000831 0.000001065 -0.000000147 18 6 0.000001346 0.000001389 0.000000091 19 6 0.000001528 0.000000854 0.000000264 20 6 0.000001128 0.000000077 0.000000468 21 6 0.000000112 -0.000000189 0.000000134 22 6 -0.000000348 -0.000000271 -0.000000045 23 6 -0.000001123 0.000000291 -0.000000636 24 6 -0.000000656 0.000000044 -0.000000225 25 6 -0.000000576 0.000000024 -0.000000257 26 6 -0.000001036 0.000000116 -0.000000545 27 6 -0.000001062 0.000000265 -0.000000169 28 6 -0.000000540 -0.000000171 -0.000000060 29 6 -0.000000092 -0.000000208 0.000000249 30 6 -0.000000141 -0.000000432 -0.000000067 31 6 -0.000000388 -0.000000166 -0.000000195 32 1 -0.000000091 -0.000000034 -0.000000024 33 1 0.000001163 -0.000001011 0.000000752 34 1 -0.000000193 0.000000965 -0.000000384 35 1 0.000001550 0.000001557 0.000000049 36 1 0.000000369 -0.000000548 0.000000396 37 1 -0.000001607 0.000000347 -0.000000671 38 1 -0.000001493 0.000000231 -0.000000625 39 1 -0.000001368 0.000000218 -0.000000558 40 1 0.000000369 -0.000000453 0.000000263 41 1 0.000000278 -0.000000352 0.000000148 42 1 0.000000577 -0.000001000 0.000000549 43 1 -0.000000182 -0.000001276 0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000056 Search for a local minimum. Step number 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 29 33 45 DE= -4.87D-11 DEPred=-2.15D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00085 0.00232 0.00257 0.00384 0.00784 Eigenvalues --- 0.01235 0.01440 0.01522 0.01569 0.01805 Eigenvalues --- 0.01853 0.01907 0.01985 0.02067 0.02090 Eigenvalues --- 0.02121 0.02160 0.02170 0.02196 0.02209 Eigenvalues --- 0.02226 0.02234 0.02235 0.02260 0.02409 Eigenvalues --- 0.02426 0.02500 0.02544 0.02582 0.02618 Eigenvalues --- 0.02843 0.03699 0.04054 0.05238 0.05561 Eigenvalues --- 0.05690 0.05878 0.06431 0.06606 0.07381 Eigenvalues --- 0.07896 0.08189 0.09186 0.09970 0.11812 Eigenvalues --- 0.13096 0.13338 0.15682 0.15776 0.15911 Eigenvalues --- 0.15980 0.15996 0.16003 0.16012 0.16080 Eigenvalues --- 0.16330 0.17626 0.19621 0.20036 0.20941 Eigenvalues --- 0.21994 0.22439 0.22809 0.22890 0.23874 Eigenvalues --- 0.23967 0.24302 0.24318 0.24440 0.24984 Eigenvalues --- 0.25219 0.25704 0.25869 0.26315 0.27808 Eigenvalues --- 0.29126 0.29878 0.31023 0.31826 0.32566 Eigenvalues --- 0.33235 0.33854 0.34411 0.34931 0.35062 Eigenvalues --- 0.35171 0.35299 0.35362 0.35426 0.35456 Eigenvalues --- 0.35482 0.35602 0.35631 0.35731 0.35882 Eigenvalues --- 0.36038 0.36232 0.36708 0.40168 0.42134 Eigenvalues --- 0.42756 0.43609 0.44090 0.46029 0.46193 Eigenvalues --- 0.46855 0.47846 0.48194 0.48779 0.49152 Eigenvalues --- 0.50640 0.51350 0.51865 0.52509 0.53430 Eigenvalues --- 0.54241 0.56398 0.56781 0.58912 0.60580 Eigenvalues --- 0.64883 0.67367 1.33413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.42350724D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68816 0.31184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 -0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 -0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 0.00000 2.95326 R22 2.77680 0.00000 -0.00000 0.00000 0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 -0.00000 0.00000 -0.00000 2.78017 R25 2.98244 0.00000 -0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 0.00000 0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00068 D92 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D93 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D94 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D96 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 -0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.773335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704800 5.287713 7.303585 2 9 0 -1.133241 7.890941 3.766136 3 9 0 3.822577 9.715666 3.919577 4 8 0 3.136773 5.682797 4.877091 5 1 0 3.383863 5.429994 3.961543 6 7 0 5.344240 7.383670 0.976041 7 7 0 4.519345 5.987254 2.532666 8 7 0 5.005890 7.108935 3.116845 9 7 0 2.010130 7.549711 8.469475 10 7 0 -0.422602 9.362521 15.450276 11 6 0 4.742464 6.202931 1.250435 12 6 0 5.487700 7.927074 2.170916 13 6 0 4.928924 7.269569 4.559362 14 6 0 3.522458 6.995632 5.054910 15 6 0 2.376011 8.048011 4.911729 16 6 0 1.037591 7.525812 4.551423 17 6 0 0.081564 8.356574 4.102349 18 6 0 0.274781 9.788467 4.207911 19 6 0 1.550872 10.215986 4.186954 20 6 0 2.585944 9.400615 4.372442 21 6 0 3.025136 7.624239 6.286461 22 6 0 2.275305 6.935009 7.356405 23 6 0 1.066980 5.490199 8.883086 24 6 0 1.322290 6.746505 9.352206 25 6 0 0.939915 7.292740 10.667430 26 6 0 0.257124 6.517397 11.611079 27 6 0 -0.095490 7.044558 12.840465 28 6 0 0.233013 8.368266 13.148863 29 6 0 0.915245 9.152618 12.215206 30 6 0 1.262878 8.615112 10.987770 31 6 0 -0.129862 8.918740 14.422290 32 1 0 4.461247 5.483664 0.494700 33 1 0 5.921454 8.890517 2.393947 34 1 0 0.833434 6.470115 4.665983 35 1 0 -0.580732 10.406710 4.473364 36 1 0 3.628612 8.430198 6.690202 37 1 0 0.550496 4.677664 9.371305 38 1 0 -0.004229 5.489151 11.389773 39 1 0 -0.624236 6.436073 13.564831 40 1 0 1.169601 10.178660 12.454649 41 1 0 1.791160 9.216196 10.258695 42 1 0 5.264828 8.271456 4.807234 43 1 0 5.590746 6.540338 5.033385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229227 0.000000 3 F 5.961817 5.283303 0.000000 4 O 2.845086 4.933877 4.201332 0.000000 5 H 3.742826 5.147686 4.308272 0.981423 0.000000 6 N 7.594497 7.071047 4.051921 4.794171 4.071013 7 N 5.583251 6.090747 4.038572 2.738710 1.908284 8 N 5.634078 6.222703 2.973155 2.936994 2.482605 9 N 2.563037 5.667329 5.355176 4.202370 5.167378 10 N 9.354062 11.797868 12.292408 11.747415 12.725759 11 C 6.834153 6.610751 4.506641 4.000177 3.129430 12 C 6.900786 6.810498 3.004914 4.229305 3.723960 13 C 4.674771 6.145335 2.759840 2.414663 2.475608 14 C 3.358185 4.913048 2.962708 1.379822 1.914649 15 C 3.713589 3.694848 2.420329 2.484793 2.961863 16 C 3.609522 2.337200 3.598727 2.812353 3.200844 17 C 4.722363 1.343727 3.984434 4.133233 4.414734 18 C 5.646674 2.403808 3.560238 5.049289 5.359419 19 C 5.833091 3.575945 2.341465 4.851925 5.129950 20 C 5.126790 4.059441 1.354107 3.792131 4.070792 21 C 2.870049 4.869832 3.257625 2.401662 3.216930 22 C 1.744089 5.042025 4.683791 2.908119 3.875443 23 C 1.715412 6.065287 7.077027 4.513218 5.439960 24 C 2.543862 6.208345 6.676886 4.944742 5.919674 25 C 3.990067 7.230746 7.727473 6.398916 7.376424 26 C 4.707695 8.084731 9.060938 7.371264 8.335128 27 C 6.081495 9.172607 10.102886 8.701565 9.672020 28 C 6.769286 9.493685 9.994008 9.168739 10.147323 29 C 6.299595 8.784924 8.808352 8.415626 9.384826 30 C 4.983984 7.643154 7.597542 7.032095 8.000714 31 C 8.199164 10.752523 11.250060 10.594954 11.573454 32 H 7.348286 6.913434 5.481561 4.582492 3.630790 33 H 7.407086 7.256085 2.722811 4.920358 4.568582 34 H 3.018989 2.587717 4.475008 2.443319 2.843022 35 H 6.279962 2.671054 4.491476 6.024798 6.383390 36 H 3.735305 5.613930 3.060460 3.328287 4.062845 37 H 2.445412 6.676679 8.112294 5.281768 6.153007 38 H 4.433767 8.072367 9.397431 7.233147 8.164636 39 H 6.778372 9.919180 11.115790 9.496811 10.454673 40 H 7.123290 9.275074 8.949867 9.027843 9.979261 41 H 4.916615 7.243048 6.675369 6.577024 7.518388 42 H 5.273357 6.493378 2.225705 3.351814 3.511001 43 H 4.671559 6.974385 3.801275 2.604187 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631979 6.149757 0.000000 10 N 15.705916 14.236570 13.662383 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204703 14.605943 13 C 3.609113 2.433019 1.453472 4.887415 12.313866 14 C 4.484043 2.893498 2.443257 3.775367 11.367906 15 C 4.974070 3.807958 3.319599 3.611057 10.982766 16 C 5.599177 4.308730 4.240188 4.037021 11.148573 17 C 6.198073 5.269866 5.174631 4.841713 11.403577 18 C 6.475140 5.939023 5.545602 5.117069 11.272025 19 C 5.720281 5.425005 4.768233 5.065563 11.466710 20 C 4.817863 4.332881 3.561525 4.532448 11.479164 21 C 5.799713 4.359284 3.772981 2.408598 9.944045 22 C 7.094273 5.403926 5.045812 1.298885 8.870303 23 C 9.187032 7.245256 7.168323 2.302650 7.767993 24 C 9.313549 7.569924 7.251206 1.377489 6.861097 25 C 10.645627 8.982817 8.577720 2.458129 5.386656 26 C 11.820881 10.043165 9.749498 3.742777 4.826613 27 C 13.056424 11.343073 10.980756 4.877947 3.505863 28 C 13.239021 11.693824 11.180682 5.071967 2.591308 29 C 12.209176 10.805584 10.182837 4.218836 3.507075 30 C 10.881575 9.433929 8.844782 2.834656 4.828397 31 C 14.598762 13.098546 12.548483 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594973 16.203912 33 H 2.148073 3.227087 2.129525 7.349032 14.523690 34 H 5.898951 4.286040 4.496366 4.125130 11.235863 35 H 7.515007 7.022015 6.627655 5.553730 11.027599 36 H 6.057247 4.903722 4.051113 2.561358 9.696415 37 H 10.039069 8.014598 8.054805 3.345517 7.736194 38 H 11.859222 9.957870 9.806443 4.102644 5.627230 39 H 13.964178 12.180580 11.887450 5.843177 3.487071 40 H 12.529885 11.279824 10.551536 4.847626 3.489265 41 H 10.106938 8.806849 8.110552 2.454878 5.645765 42 H 3.933511 3.308623 2.067830 4.952372 12.116585 43 H 4.151386 2.776220 2.082903 5.064224 12.354623 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612089 1.516165 0.000000 15 C 4.733866 4.148408 2.692118 1.562800 0.000000 16 C 5.135427 5.062736 3.899768 2.590203 1.481175 17 C 5.873294 5.756840 4.988721 3.820901 2.452508 18 C 6.446931 5.898191 5.303716 4.366319 2.817750 19 C 5.908808 4.980175 4.497922 3.874427 2.430282 20 C 4.962126 3.929151 3.172673 2.669600 1.471204 21 C 5.507348 4.805584 2.594816 1.469419 1.578237 22 C 6.626136 6.180046 3.870022 2.618386 2.688002 23 C 8.501443 8.398474 6.064269 4.790682 4.901800 24 C 8.810888 8.385422 6.021026 4.834206 4.745743 25 C 10.214052 9.657923 7.295288 6.185320 5.980042 26 C 11.294251 10.884062 8.492243 7.339923 7.191228 27 C 12.587411 12.074358 9.688758 8.585266 8.365410 28 C 12.907223 12.178740 9.850799 8.844017 8.517358 29 C 11.982255 11.103921 8.846888 7.919594 7.529592 30 C 10.617996 9.800992 7.521623 6.551889 6.203140 31 C 14.304298 13.514310 11.206625 10.236483 9.873619 32 H 1.080538 3.135850 4.464263 4.895190 5.516722 33 H 3.149724 1.079865 2.881252 4.052962 4.429358 34 H 5.197872 5.478164 4.174150 2.767360 2.220290 35 H 7.509690 6.948074 6.340770 5.367478 3.807618 36 H 5.982679 4.912565 2.752881 2.177942 2.208630 37 H 9.265396 9.315592 7.003099 5.730340 5.880439 38 H 11.218144 11.004185 8.611643 7.405234 7.360595 39 H 13.435034 13.015381 10.612764 9.482980 9.299247 40 H 12.413951 11.378523 9.215796 8.391886 7.930368 41 H 9.946794 8.985456 6.790973 5.916728 5.504249 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891546 3.182355 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070467 3.646716 2.647994 22 C 3.122324 4.173994 4.696523 4.618986 3.883265 23 C 4.786219 5.660618 6.399996 6.679886 6.159912 24 C 4.871950 5.629629 6.067502 6.226506 5.782661 25 C 6.121226 6.705878 6.956756 7.135490 6.839548 26 C 7.173896 7.732686 8.093647 8.394700 8.132295 27 C 8.379958 8.837839 9.065711 9.362250 9.189586 28 C 8.676005 9.047789 9.053140 9.244817 9.144812 29 C 7.835498 8.194337 8.057994 8.123275 8.022573 30 C 6.531761 6.990806 6.951229 6.992628 6.791913 31 C 10.036793 10.337404 10.259323 10.453221 10.421480 32 H 5.687599 6.360060 7.060152 6.670674 5.822040 33 H 5.510829 6.108032 5.998475 4.906499 3.911556 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391350 4.388035 3.711105 2.720455 37 H 5.619651 6.443305 7.270279 7.651880 7.172025 38 H 7.210854 7.831732 8.375029 8.754537 8.441059 39 H 9.229882 9.681169 9.979916 10.342312 10.178102 40 H 8.337627 8.617699 8.304315 8.276566 8.242175 41 H 5.999852 6.446880 6.264095 6.158195 5.942530 42 H 4.300111 5.231666 5.249865 4.237855 2.939466 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339476 7.346274 9.049095 9.481731 10.915904 33 H 5.014358 6.460991 8.788459 8.611995 9.788726 34 H 2.959984 3.087635 4.335751 4.719752 6.058500 35 H 4.902219 5.340560 6.806811 6.389185 7.097579 36 H 1.084787 2.123878 4.473734 3.903871 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725980 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402270 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478417 6.206919 7.348786 43 H 3.054079 4.067474 6.032202 6.075725 7.344304 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929674 13.252099 13.650155 12.783020 11.407894 33 H 11.075733 12.195939 12.177821 11.026692 9.779160 34 H 6.969127 8.247123 8.713365 8.012071 6.689576 35 H 8.171642 9.030387 8.948839 7.984159 7.003300 36 H 6.264246 7.322204 7.297139 6.197573 4.909173 37 H 2.913293 4.249065 5.290679 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628217 9.735044 9.742244 8.635587 7.371074 43 H 8.468419 9.671506 9.894828 8.958955 7.647865 31 32 33 34 35 31 C 0.000000 32 H 15.061733 0.000000 33 H 13.464779 4.164851 0.000000 34 H 10.104911 5.615489 6.075232 0.000000 35 H 10.069681 8.092447 6.992943 4.187331 0.000000 36 H 8.611039 6.910831 4.891506 3.968931 5.151655 37 H 6.630390 9.733330 9.761088 5.043113 7.621776 38 H 4.579740 11.774681 11.296367 6.846410 8.505966 39 H 2.672691 14.056939 13.177974 9.017508 9.920817 40 H 2.673502 13.263420 11.200766 8.633055 8.174141 41 H 4.595033 10.788733 8.889300 6.303699 6.365002 42 H 11.044046 5.197641 2.576499 4.785607 6.232283 43 H 11.248720 4.794995 3.549555 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628217 2.245094 0.000000 39 H 8.326090 4.696558 2.451927 0.000000 40 H 6.506359 6.336503 4.950084 4.296198 0.000000 41 H 4.090008 4.788004 4.288779 4.949116 2.476871 42 H 2.499594 7.481378 8.878851 10.711919 8.882076 43 H 3.188508 6.905884 8.533019 10.555683 9.373318 41 42 43 41 H 0.000000 42 H 6.532789 0.000000 43 H 6.992921 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193387 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027321933 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000013 0.000009 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 912 274. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2861 1859. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001063 0.000000066 -0.000000441 2 9 0.000000627 0.000001948 -0.000000346 3 9 0.000001409 -0.000000253 0.000000515 4 8 -0.000000487 -0.000000125 -0.000000206 5 1 -0.000000576 -0.000000033 -0.000000134 6 7 0.000000771 -0.000000493 0.000000363 7 7 -0.000000181 -0.000000289 0.000000066 8 7 0.000000302 -0.000000689 0.000000402 9 7 -0.000000294 -0.000000145 0.000000001 10 7 -0.000000376 -0.000000206 -0.000000090 11 6 0.000000124 -0.000000212 0.000000141 12 6 0.000000784 -0.000000793 0.000000424 13 6 0.000000152 -0.000000852 0.000000273 14 6 -0.000000036 -0.000000308 0.000000127 15 6 0.000000469 0.000000211 0.000000174 16 6 0.000000255 0.000000902 -0.000000200 17 6 0.000000655 0.000001280 -0.000000235 18 6 0.000001401 0.000001344 0.000000134 19 6 0.000001454 0.000000654 0.000000305 20 6 0.000001031 0.000000193 0.000000332 21 6 0.000000127 -0.000000298 0.000000072 22 6 -0.000000359 -0.000000154 -0.000000050 23 6 -0.000001147 0.000000219 -0.000000521 24 6 -0.000000671 0.000000025 -0.000000219 25 6 -0.000000610 -0.000000037 -0.000000205 26 6 -0.000001100 0.000000136 -0.000000511 27 6 -0.000001081 0.000000014 -0.000000369 28 6 -0.000000499 -0.000000149 -0.000000155 29 6 0.000000028 -0.000000194 0.000000046 30 6 -0.000000080 -0.000000339 0.000000007 31 6 -0.000000442 -0.000000071 0.000000024 32 1 -0.000000068 -0.000000026 -0.000000011 33 1 0.000001205 -0.000000944 0.000000736 34 1 -0.000000197 0.000000900 -0.000000338 35 1 0.000001576 0.000001540 0.000000068 36 1 0.000000388 -0.000000595 0.000000342 37 1 -0.000001600 0.000000338 -0.000000658 38 1 -0.000001526 0.000000274 -0.000000623 39 1 -0.000001421 0.000000217 -0.000000544 40 1 0.000000401 -0.000000430 0.000000292 41 1 0.000000285 -0.000000365 0.000000197 42 1 0.000000563 -0.000001029 0.000000533 43 1 -0.000000192 -0.000001230 0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000038 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 29 33 46 DE= -1.41D-11 DEPred=-3.77D-12 R= 3.74D+00 Trust test= 3.74D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00111 0.00253 0.00307 0.00331 0.00815 Eigenvalues --- 0.01195 0.01506 0.01558 0.01586 0.01814 Eigenvalues --- 0.01876 0.01912 0.02008 0.02063 0.02097 Eigenvalues --- 0.02122 0.02168 0.02171 0.02201 0.02210 Eigenvalues --- 0.02227 0.02233 0.02239 0.02260 0.02411 Eigenvalues --- 0.02427 0.02511 0.02544 0.02571 0.02615 Eigenvalues --- 0.02845 0.03731 0.04023 0.05270 0.05614 Eigenvalues --- 0.05693 0.05856 0.06445 0.06567 0.07430 Eigenvalues --- 0.08045 0.08393 0.09207 0.10218 0.11935 Eigenvalues --- 0.13057 0.13298 0.15722 0.15783 0.15928 Eigenvalues --- 0.15973 0.15996 0.16001 0.16011 0.16107 Eigenvalues --- 0.16310 0.17704 0.19648 0.20207 0.21053 Eigenvalues --- 0.22012 0.22487 0.22674 0.22908 0.23895 Eigenvalues --- 0.23932 0.24274 0.24375 0.24462 0.24991 Eigenvalues --- 0.25276 0.25700 0.25872 0.26659 0.28398 Eigenvalues --- 0.29166 0.29892 0.31578 0.32239 0.32715 Eigenvalues --- 0.33243 0.34091 0.34438 0.34963 0.35063 Eigenvalues --- 0.35118 0.35286 0.35374 0.35418 0.35468 Eigenvalues --- 0.35511 0.35579 0.35659 0.35749 0.35922 Eigenvalues --- 0.36039 0.36293 0.36569 0.40085 0.42244 Eigenvalues --- 0.42760 0.43951 0.44360 0.46043 0.46350 Eigenvalues --- 0.46913 0.47998 0.48343 0.49340 0.49721 Eigenvalues --- 0.50814 0.51412 0.52250 0.52738 0.53778 Eigenvalues --- 0.55218 0.56676 0.57514 0.58923 0.60608 Eigenvalues --- 0.65126 0.66745 1.29056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.94604178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11101786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 0.00000 0.00000 2.74667 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 -0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 -0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 -0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 -0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 -0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.18862 A45 2.02805 0.00000 0.00000 0.00000 0.00000 2.02806 A46 2.15008 -0.00000 0.00000 -0.00000 -0.00000 2.15008 A47 1.93212 0.00000 0.00000 0.00000 0.00000 1.93212 A48 1.93849 -0.00000 0.00000 0.00000 0.00000 1.93849 A49 1.98904 0.00000 0.00000 -0.00000 -0.00000 1.98904 A50 2.19543 0.00000 0.00000 -0.00000 -0.00000 2.19543 A51 2.09846 -0.00000 0.00000 0.00000 0.00000 2.09846 A52 1.93426 0.00000 0.00000 -0.00000 -0.00000 1.93426 A53 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A54 2.24818 -0.00000 0.00000 0.00000 0.00000 2.24818 A55 1.99302 -0.00000 0.00000 0.00000 0.00000 1.99302 A56 2.07723 -0.00000 0.00000 0.00000 0.00000 2.07723 A57 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A58 2.12092 0.00000 0.00000 -0.00000 -0.00000 2.12092 A59 2.08830 -0.00000 0.00000 0.00000 0.00000 2.08830 A60 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A61 2.10898 0.00000 0.00000 -0.00000 -0.00000 2.10898 A62 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 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0.00000 3.13822 D5 -0.81039 -0.00000 0.00000 -0.00001 -0.00001 -0.81040 D6 1.74227 0.00000 0.00000 -0.00001 -0.00001 1.74226 D7 2.96362 -0.00000 0.00000 -0.00001 -0.00001 2.96361 D8 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D9 3.13374 -0.00000 0.00000 0.00000 0.00000 3.13374 D10 0.00822 0.00000 0.00000 -0.00000 -0.00000 0.00822 D11 -3.12906 -0.00000 0.00000 -0.00000 -0.00000 -3.12906 D12 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D13 3.12705 -0.00000 0.00000 0.00000 0.00000 3.12705 D14 0.00509 0.00000 0.00000 0.00000 0.00000 0.00510 D15 -3.13706 -0.00000 0.00000 0.00000 0.00000 -3.13706 D16 -0.00572 -0.00000 0.00000 0.00000 0.00000 -0.00572 D17 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D18 -3.13026 -0.00000 0.00000 -0.00000 -0.00000 -3.13027 D19 0.00721 0.00000 0.00000 -0.00000 -0.00000 0.00721 D20 -0.87586 0.00000 0.00000 0.00001 0.00001 -0.87585 D21 -3.03020 0.00000 0.00000 0.00001 0.00001 -3.03018 D22 1.18213 0.00000 0.00000 0.00001 0.00001 1.18215 D23 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0.00000 0.00000 2.45232 D42 -0.07057 0.00000 0.00000 0.00000 0.00000 -0.07057 D43 0.09847 -0.00000 0.00000 -0.00000 -0.00000 0.09847 D44 2.66864 -0.00000 0.00000 -0.00000 -0.00000 2.66864 D45 -2.35732 0.00000 0.00000 -0.00000 -0.00000 -2.35732 D46 0.21285 0.00000 0.00000 -0.00000 -0.00000 0.21285 D47 -2.86660 -0.00000 0.00000 -0.00000 -0.00000 -2.86660 D48 0.28901 0.00000 0.00000 -0.00000 -0.00000 0.28900 D49 -0.27285 -0.00000 0.00000 -0.00000 -0.00000 -0.27285 D50 2.88275 -0.00000 0.00000 -0.00000 -0.00000 2.88275 D51 2.30172 0.00000 0.00000 -0.00000 -0.00000 2.30172 D52 -0.82586 0.00000 0.00000 -0.00000 -0.00000 -0.82586 D53 0.05896 -0.00000 0.00000 0.00001 0.00001 0.05897 D54 3.05693 -0.00000 0.00000 0.00000 0.00000 3.05694 D55 -2.49214 0.00000 0.00000 0.00001 0.00001 -2.49213 D56 0.50583 0.00000 0.00000 0.00000 0.00000 0.50583 D57 1.22439 0.00000 0.00000 0.00001 0.00001 1.22440 D58 -2.06083 0.00000 0.00000 0.00001 0.00001 -2.06082 D59 -0.20589 -0.00000 0.00000 0.00000 0.00000 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3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 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=-1.343318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704809 5.287714 7.303588 2 9 0 -1.133249 7.890917 3.766147 3 9 0 3.822559 9.715665 3.919558 4 8 0 3.136782 5.682797 4.877095 5 1 0 3.383867 5.429997 3.961545 6 7 0 5.344255 7.383672 0.976042 7 7 0 4.519339 5.987266 2.532664 8 7 0 5.005891 7.108943 3.116844 9 7 0 2.010130 7.549714 8.469475 10 7 0 -0.422600 9.362522 15.450277 11 6 0 4.742465 6.202939 1.250434 12 6 0 5.487715 7.927076 2.170916 13 6 0 4.928923 7.269579 4.559361 14 6 0 3.522459 6.995635 5.054910 15 6 0 2.376007 8.048007 4.911727 16 6 0 1.037588 7.525799 4.551425 17 6 0 0.081555 8.356556 4.102354 18 6 0 0.274764 9.788450 4.207914 19 6 0 1.550853 10.215975 4.186950 20 6 0 2.585931 9.400611 4.372435 21 6 0 3.025135 7.624243 6.286459 22 6 0 2.275308 6.935011 7.356405 23 6 0 1.066988 5.490199 8.883089 24 6 0 1.322294 6.746507 9.352207 25 6 0 0.939917 7.292742 10.667430 26 6 0 0.257090 6.517411 11.611063 27 6 0 -0.095524 7.044572 12.840449 28 6 0 0.233015 8.368267 13.148864 29 6 0 0.915283 9.152608 12.215221 30 6 0 1.262915 8.615102 10.987786 31 6 0 -0.129860 8.918741 14.422291 32 1 0 4.461245 5.483675 0.494699 33 1 0 5.921478 8.890515 2.393948 34 1 0 0.833437 6.470102 4.665987 35 1 0 -0.580751 10.406689 4.473371 36 1 0 3.628607 8.430206 6.690199 37 1 0 0.550511 4.677661 9.371310 38 1 0 -0.004294 5.489177 11.389743 39 1 0 -0.624299 6.436097 13.564802 40 1 0 1.169666 10.178640 12.454678 41 1 0 1.791224 9.216176 10.258723 42 1 0 5.264822 8.271469 4.807231 43 1 0 5.590750 6.540354 5.033386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229219 0.000000 3 F 5.961818 5.283301 0.000000 4 O 2.845085 4.933879 4.201331 0.000000 5 H 3.742825 5.147683 4.308267 0.981424 0.000000 6 N 7.594502 7.071071 4.051918 4.794177 4.071019 7 N 5.583249 6.090740 4.038556 2.738708 1.908283 8 N 5.634079 6.222710 2.973150 2.936996 2.482608 9 N 2.563037 5.667323 5.355183 4.202370 5.167377 10 N 9.354061 11.797862 12.292419 11.747414 12.725758 11 C 6.834155 6.610756 4.506628 4.000180 3.129433 12 C 6.900792 6.810523 3.004920 4.229311 3.723967 13 C 4.674771 6.145338 2.759841 2.414664 2.475610 14 C 3.358184 4.913049 2.962709 1.379822 1.914649 15 C 3.713586 3.694848 2.420330 2.484792 2.961858 16 C 3.609517 2.337200 3.598726 2.812354 3.200840 17 C 4.722356 1.343727 3.984433 4.133234 4.414731 18 C 5.646667 2.403808 3.560238 5.049290 5.359415 19 C 5.833086 3.575944 2.341465 4.851924 5.129945 20 C 5.126788 4.059441 1.354107 3.792131 4.070787 21 C 2.870048 4.869830 3.257630 2.401662 3.216929 22 C 1.744089 5.042020 4.683795 2.908119 3.875442 23 C 1.715412 6.065277 7.077031 4.513217 5.439959 24 C 2.543862 6.208335 6.676892 4.944741 5.919672 25 C 3.990067 7.230736 7.727480 6.398915 7.376423 26 C 4.707694 8.084694 9.060941 7.371264 8.335127 27 C 6.081494 9.172575 10.102891 8.701565 9.672019 28 C 6.769286 9.493678 9.994017 9.168738 10.147321 29 C 6.299595 8.784942 8.808366 8.415625 9.384824 30 C 4.983984 7.643175 7.597556 7.032093 8.000713 31 C 8.199164 10.752517 11.250071 10.594953 11.573454 32 H 7.348287 6.913432 5.481544 4.582494 3.630791 33 H 7.407094 7.256122 2.722833 4.920366 4.568590 34 H 3.018985 2.587717 4.475007 2.443320 2.843018 35 H 6.279954 2.671054 4.491476 6.024798 6.383387 36 H 3.735305 5.613928 3.060468 3.328287 4.062845 37 H 2.445413 6.676669 8.112298 5.281767 6.153006 38 H 4.433766 8.072306 9.397429 7.233148 8.164636 39 H 6.778372 9.919132 11.115792 9.496812 10.454673 40 H 7.123290 9.275110 8.949886 9.027840 9.979259 41 H 4.916615 7.243093 6.675389 6.577021 7.518385 42 H 5.273357 6.493380 2.225710 3.351814 3.511003 43 H 4.671559 6.974387 3.801277 2.604186 2.692966 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203383 6.631975 6.149758 0.000000 10 N 15.705921 14.236567 13.662383 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204709 14.605949 13 C 3.609113 2.433020 1.453473 4.887414 12.313865 14 C 4.484047 2.893493 2.443258 3.775367 11.367907 15 C 4.974079 3.807947 3.319599 3.611057 10.982768 16 C 5.599192 4.308720 4.240191 4.037020 11.148573 17 C 6.198093 5.269857 5.174636 4.841708 11.403573 18 C 6.475160 5.939013 5.545606 5.117063 11.272021 19 C 5.720295 5.424993 4.768235 5.065560 11.466710 20 C 4.817871 4.332868 3.561524 4.532450 11.479168 21 C 5.799718 4.359279 3.772982 2.408598 9.944046 22 C 7.094278 5.403922 5.045812 1.298885 8.870303 23 C 9.187037 7.245254 7.168324 2.302650 7.767993 24 C 9.313554 7.569921 7.251207 1.377489 6.861097 25 C 10.645632 8.982814 8.577720 2.458129 5.386656 26 C 11.820886 10.043165 9.749502 3.742777 4.826613 27 C 13.056429 11.343072 10.980759 4.877947 3.505863 28 C 13.239026 11.693820 11.180682 5.071967 2.591308 29 C 12.209181 10.805578 10.182834 4.218836 3.507076 30 C 10.881580 9.433923 8.844779 2.834656 4.828398 31 C 14.598767 13.098543 12.548483 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594972 16.203911 33 H 2.148073 3.227087 2.129525 7.349042 14.523699 34 H 5.898965 4.286032 4.496369 4.125129 11.235864 35 H 7.515028 7.022005 6.627659 5.553721 11.027591 36 H 6.057250 4.903719 4.051112 2.561359 9.696415 37 H 10.039075 8.014596 8.054806 3.345517 7.736194 38 H 11.859228 9.957872 9.806450 4.102644 5.627230 39 H 13.964184 12.180580 11.887455 5.843177 3.487071 40 H 12.529889 11.279817 10.551531 4.847626 3.489266 41 H 10.106942 8.806841 8.110545 2.454878 5.645766 42 H 3.933510 3.308623 2.067829 4.952371 12.116583 43 H 4.151384 2.776227 2.082903 5.064223 12.354620 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612095 1.516165 0.000000 15 C 4.733864 4.148421 2.692117 1.562799 0.000000 16 C 5.135427 5.062753 3.899769 2.590204 1.481176 17 C 5.873296 5.756863 4.988723 3.820902 2.452508 18 C 6.446932 5.898213 5.303718 4.366318 2.817750 19 C 5.908805 4.980194 4.497921 3.874425 2.430281 20 C 4.962120 3.929165 3.172672 2.669600 1.471204 21 C 5.507348 4.805591 2.594815 1.469419 1.578237 22 C 6.626136 6.180052 3.870022 2.618386 2.688002 23 C 8.501444 8.398479 6.064269 4.790682 4.901799 24 C 8.810889 8.385428 6.021026 4.834206 4.745743 25 C 10.214052 9.657929 7.295288 6.185320 5.980042 26 C 11.294252 10.884069 8.492249 7.339924 7.191220 27 C 12.587412 12.074365 9.688763 8.585267 8.365404 28 C 12.907223 12.178746 9.850798 8.844017 8.517359 29 C 11.982255 11.103924 8.846881 7.919593 7.529601 30 C 10.617995 9.800995 7.521615 6.551887 6.203150 31 C 14.304298 13.514316 11.206624 10.236484 9.873620 32 H 1.080538 3.135850 4.464264 4.895188 5.516716 33 H 3.149724 1.079865 2.881252 4.052972 4.429379 34 H 5.197873 5.478180 4.174151 2.767360 2.220291 35 H 7.509691 6.948097 6.340770 5.367476 3.807618 36 H 5.982678 4.912569 2.752880 2.177942 2.208630 37 H 9.265397 9.315597 7.003099 5.730340 5.880438 38 H 11.218145 11.004194 8.611655 7.405236 7.360581 39 H 13.435035 13.015389 10.612772 9.482982 9.299237 40 H 12.413951 11.378525 9.215784 8.391884 7.930383 41 H 9.946793 8.985457 6.790959 5.916726 5.504267 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891550 3.182349 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762847 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737815 4.070464 3.646714 2.647994 22 C 3.122322 4.173989 4.696518 4.618983 3.883265 23 C 4.786215 5.660610 6.399988 6.679881 6.159912 24 C 4.871946 5.629622 6.067494 6.226501 5.782661 25 C 6.121224 6.705871 6.956748 7.135485 6.839550 26 C 7.173878 7.732657 8.093617 8.394680 8.132287 27 C 8.379943 8.837814 9.065685 9.362232 9.189580 28 C 8.676004 9.047785 9.053135 9.244815 9.144816 29 C 7.835512 8.194352 8.058011 8.123290 8.022585 30 C 6.531776 6.990824 6.951248 6.992644 6.791927 31 C 10.036793 10.337400 10.259318 10.453220 10.421484 32 H 5.687594 6.360056 7.060147 6.670665 5.822029 33 H 5.510856 6.108066 5.998511 4.906533 3.911583 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391349 4.388032 3.711103 2.720457 37 H 5.619647 6.443297 7.270272 7.651875 7.172025 38 H 7.210822 7.831684 8.374981 8.754504 8.441043 39 H 9.229859 9.681132 9.979877 10.342285 10.178091 40 H 8.337651 8.617731 8.304349 8.276594 8.242196 41 H 5.999883 6.446921 6.264139 6.158230 5.942555 42 H 4.300112 5.231668 5.249865 4.237855 2.939467 43 H 4.683446 5.875087 6.284205 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025383 2.507903 1.399226 27 C 7.282123 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049095 9.481730 10.915903 33 H 5.014369 6.461001 8.788468 8.612005 9.788735 34 H 2.959984 3.087633 4.335747 4.719749 6.058498 35 H 4.902214 5.340552 6.806800 6.389174 7.097568 36 H 1.084787 2.123878 4.473735 3.903871 4.933685 37 H 4.931776 3.482872 1.079503 2.208198 2.944522 38 H 6.307096 4.853333 2.725979 2.737202 2.160120 39 H 8.228264 6.870286 5.066913 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478417 6.206919 7.348785 43 H 3.054078 4.067472 6.032202 6.075725 7.344303 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929673 13.252098 13.650154 12.783019 11.407893 33 H 11.075745 12.195950 12.177831 11.026699 9.779167 34 H 6.969110 8.247109 8.713365 8.012083 6.689590 35 H 8.171604 9.030352 8.948829 7.984177 7.003320 36 H 6.264250 7.322207 7.297139 6.197570 4.909169 37 H 2.913292 4.249064 5.290679 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628223 9.735049 9.742242 8.635579 7.371065 43 H 8.468429 9.671514 9.894825 8.958941 7.647851 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464788 4.164851 0.000000 34 H 10.104911 5.615485 6.075255 0.000000 35 H 10.069672 8.092442 6.992980 4.187332 0.000000 36 H 8.611039 6.910829 4.891514 3.968931 5.151650 37 H 6.630389 9.733331 9.761097 5.043110 7.621766 38 H 4.579740 11.774679 11.296381 6.846379 8.505906 39 H 2.672691 14.056937 13.177987 9.017486 9.920767 40 H 2.673503 13.263419 11.200771 8.633076 8.174180 41 H 4.595034 10.788732 8.889305 6.303727 6.365051 42 H 11.044045 5.197640 2.576499 4.785608 6.232282 43 H 11.248717 4.795000 3.549545 4.771995 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628224 2.245092 0.000000 39 H 8.326095 4.696557 2.451926 0.000000 40 H 6.506353 6.336503 4.950084 4.296198 0.000000 41 H 4.089999 4.788005 4.288779 4.949116 2.476871 42 H 2.499593 7.481377 8.878863 10.711927 8.882063 43 H 3.188507 6.905883 8.533040 10.555698 9.373297 41 42 43 41 H 0.000000 42 H 6.532773 0.000000 43 H 6.992894 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193387 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027603025 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000032 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2515 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2144. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2861 1859. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 4 cycles NFock= 4 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 -0.000001102 -0.000000068 -0.000000427 2 9 0.000000542 0.000001888 -0.000000384 3 9 0.000001277 -0.000000290 0.000000581 4 8 -0.000000437 -0.000000208 -0.000000455 5 1 -0.000000622 -0.000000015 0.000000026 6 7 0.000000746 -0.000000366 0.000000182 7 7 -0.000000061 -0.000000319 0.000000135 8 7 0.000000309 -0.000000668 0.000000322 9 7 -0.000000279 -0.000000121 0.000000100 10 7 -0.000000401 -0.000000151 0.000000042 11 6 0.000000134 -0.000000281 0.000000269 12 6 0.000000674 -0.000000853 0.000000568 13 6 0.000000120 -0.000000865 0.000000223 14 6 0.000000007 -0.000000302 0.000000111 15 6 0.000000399 0.000000259 0.000000099 16 6 0.000000266 0.000000961 -0.000000153 17 6 0.000000757 0.000001249 -0.000000207 18 6 0.000001347 0.000001288 0.000000115 19 6 0.000001601 0.000000778 0.000000251 20 6 0.000001130 0.000000166 0.000000362 21 6 0.000000153 -0.000000274 0.000000112 22 6 -0.000000405 -0.000000204 -0.000000018 23 6 -0.000001128 0.000000303 -0.000000618 24 6 -0.000000650 0.000000049 -0.000000214 25 6 -0.000000575 0.000000033 -0.000000228 26 6 -0.000001061 0.000000130 -0.000000575 27 6 -0.000001059 0.000000179 -0.000000194 28 6 -0.000000523 -0.000000190 -0.000000107 29 6 -0.000000063 -0.000000155 0.000000191 30 6 -0.000000115 -0.000000466 -0.000000049 31 6 -0.000000375 -0.000000191 -0.000000263 32 1 -0.000000061 -0.000000020 -0.000000016 33 1 0.000001167 -0.000000940 0.000000744 34 1 -0.000000205 0.000000918 -0.000000372 35 1 0.000001570 0.000001569 0.000000081 36 1 0.000000380 -0.000000559 0.000000354 37 1 -0.000001591 0.000000339 -0.000000688 38 1 -0.000001498 0.000000257 -0.000000606 39 1 -0.000001367 0.000000218 -0.000000551 40 1 0.000000366 -0.000000453 0.000000268 41 1 0.000000259 -0.000000346 0.000000162 42 1 0.000000549 -0.000001028 0.000000539 43 1 -0.000000178 -0.000001248 0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000635 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 0.000000054 Search for a local minimum. Step number 47 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 29 33 47 DE= 4.09D-11 DEPred=-1.34D-11 R=-3.05D+00 Trust test=-3.05D+00 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00092 0.00197 0.00283 0.00418 0.00693 Eigenvalues --- 0.01240 0.01465 0.01498 0.01591 0.01808 Eigenvalues --- 0.01868 0.01898 0.01959 0.02045 0.02079 Eigenvalues --- 0.02119 0.02163 0.02171 0.02204 0.02214 Eigenvalues --- 0.02230 0.02234 0.02238 0.02264 0.02397 Eigenvalues --- 0.02432 0.02490 0.02543 0.02569 0.02621 Eigenvalues --- 0.02817 0.03698 0.04010 0.05269 0.05600 Eigenvalues --- 0.05695 0.05887 0.06462 0.06608 0.07436 Eigenvalues --- 0.07977 0.08305 0.09220 0.10156 0.11858 Eigenvalues --- 0.13043 0.13446 0.15700 0.15814 0.15917 Eigenvalues --- 0.15980 0.15993 0.15999 0.16010 0.16090 Eigenvalues --- 0.16346 0.17715 0.19700 0.20229 0.20969 Eigenvalues --- 0.21991 0.22506 0.22858 0.22902 0.23888 Eigenvalues --- 0.23912 0.24287 0.24364 0.24421 0.24988 Eigenvalues --- 0.25301 0.25639 0.25899 0.26454 0.28156 Eigenvalues --- 0.29072 0.29853 0.30926 0.31885 0.32600 Eigenvalues --- 0.33240 0.33960 0.34410 0.34947 0.35071 Eigenvalues --- 0.35132 0.35305 0.35362 0.35423 0.35459 Eigenvalues --- 0.35482 0.35619 0.35645 0.35753 0.35887 Eigenvalues --- 0.36022 0.36248 0.36687 0.40040 0.42150 Eigenvalues --- 0.42757 0.43823 0.44397 0.46058 0.46275 Eigenvalues --- 0.46859 0.47861 0.48248 0.48987 0.49375 Eigenvalues --- 0.50705 0.51430 0.51746 0.52455 0.53533 Eigenvalues --- 0.54394 0.56465 0.56925 0.58917 0.60633 Eigenvalues --- 0.64922 0.67200 1.32254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.47662962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62071 0.37929 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74667 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 -0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 -0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 -0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 -0.00000 0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 -0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 -0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 0.00000 2.04804 R41 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 -0.00000 0.00000 0.00000 2.64046 R44 2.70984 -0.00000 -0.00000 0.00000 -0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 -0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 0.00000 1.87018 A3 1.79659 -0.00000 -0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 -0.00000 0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 -0.00000 0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28106 A8 1.95535 -0.00000 -0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 -0.00000 0.00000 -0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 -0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 -0.00000 0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 -0.00000 -0.00000 -0.00000 -0.00000 1.90143 A18 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 -0.00000 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0.00068 -0.00000 0.00000 -0.00000 0.00000 0.00068 D92 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D93 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D94 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D96 3.14156 0.00000 -0.00000 0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 -0.00000 0.00000 0.00000 -0.00059 D98 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D105 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 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=-5.953892D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704804 5.287712 7.303588 2 9 0 -1.133243 7.890923 3.766135 3 9 0 3.822568 9.715664 3.919571 4 8 0 3.136778 5.682797 4.877094 5 1 0 3.383864 5.429997 3.961543 6 7 0 5.344250 7.383676 0.976043 7 7 0 4.519336 5.987266 2.532663 8 7 0 5.005890 7.108941 3.116845 9 7 0 2.010130 7.549712 8.469476 10 7 0 -0.422600 9.362523 15.450278 11 6 0 4.742461 6.202942 1.250434 12 6 0 5.487711 7.927076 2.170919 13 6 0 4.928923 7.269574 4.559362 14 6 0 3.522458 6.995633 5.054911 15 6 0 2.376007 8.048008 4.911728 16 6 0 1.037589 7.525803 4.551422 17 6 0 0.081560 8.356561 4.102346 18 6 0 0.274772 9.788455 4.207905 19 6 0 1.550861 10.215978 4.186947 20 6 0 2.585936 9.400611 4.372438 21 6 0 3.025134 7.624240 6.286460 22 6 0 2.275305 6.935009 7.356406 23 6 0 1.066985 5.490198 8.883089 24 6 0 1.322293 6.746506 9.352208 25 6 0 0.939917 7.292741 10.667432 26 6 0 0.257104 6.517406 11.611071 27 6 0 -0.095510 7.044567 12.840457 28 6 0 0.233016 8.368268 13.148865 29 6 0 0.915269 9.152612 12.215216 30 6 0 1.262902 8.615106 10.987780 31 6 0 -0.129860 8.918742 14.422291 32 1 0 4.461240 5.483679 0.494697 33 1 0 5.921475 8.890515 2.393953 34 1 0 0.833435 6.470106 4.665985 35 1 0 -0.580744 10.406695 4.473357 36 1 0 3.628607 8.430203 6.690201 37 1 0 0.550505 4.677662 9.371310 38 1 0 -0.004268 5.489167 11.389757 39 1 0 -0.624273 6.436089 13.564816 40 1 0 1.169641 10.178648 12.454667 41 1 0 1.791200 9.216183 10.258712 42 1 0 5.264824 8.271462 4.807235 43 1 0 5.590747 6.540345 5.033385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229226 0.000000 3 F 5.961817 5.283303 0.000000 4 O 2.845087 4.933876 4.201331 0.000000 5 H 3.742827 5.147679 4.308268 0.981423 0.000000 6 N 7.594502 7.071056 4.051919 4.794175 4.071018 7 N 5.583251 6.090732 4.038559 2.738708 1.908283 8 N 5.634080 6.222703 2.973151 2.936995 2.482607 9 N 2.563037 5.667331 5.355177 4.202371 5.167378 10 N 9.354062 11.797873 12.292411 11.747416 12.725759 11 C 6.834155 6.610744 4.506630 4.000179 3.129432 12 C 6.900792 6.810511 3.004918 4.229310 3.723965 13 C 4.674772 6.145335 2.759839 2.414663 2.475609 14 C 3.358185 4.913048 2.962707 1.379822 1.914648 15 C 3.713588 3.694848 2.420329 2.484793 2.961859 16 C 3.609521 2.337200 3.598727 2.812353 3.200838 17 C 4.722362 1.343727 3.984434 4.133232 4.414727 18 C 5.646674 2.403808 3.560238 5.049289 5.359413 19 C 5.833091 3.575944 2.341465 4.851924 5.129944 20 C 5.126790 4.059441 1.354107 3.792130 4.070787 21 C 2.870049 4.869832 3.257626 2.401662 3.216929 22 C 1.744089 5.042026 4.683791 2.908120 3.875443 23 C 1.715412 6.065287 7.077028 4.513218 5.439960 24 C 2.543862 6.208346 6.676887 4.944743 5.919674 25 C 3.990067 7.230748 7.727475 6.398917 7.376424 26 C 4.707695 8.084717 9.060937 7.371265 8.335128 27 C 6.081495 9.172597 10.102886 8.701566 9.672021 28 C 6.769286 9.493690 9.994010 9.168740 10.147323 29 C 6.299595 8.784944 8.808356 8.415626 9.384825 30 C 4.983984 7.643175 7.597546 7.032094 8.000713 31 C 8.199165 10.752528 11.250063 10.594955 11.573455 32 H 7.348288 6.913419 5.481547 4.582493 3.630790 33 H 7.407092 7.256109 2.722828 4.920364 4.568588 34 H 3.018988 2.587717 4.475008 2.443320 2.843018 35 H 6.279962 2.671054 4.491476 6.024798 6.383384 36 H 3.735305 5.613930 3.060462 3.328287 4.062845 37 H 2.445412 6.676679 8.112295 5.281769 6.153008 38 H 4.433767 8.072338 9.397428 7.233150 8.164638 39 H 6.778373 9.919160 11.115789 9.496813 10.454675 40 H 7.123290 9.275104 8.949874 9.027842 9.979260 41 H 4.916615 7.243082 6.675377 6.577022 7.518386 42 H 5.273356 6.493379 2.225707 3.351813 3.511002 43 H 4.671559 6.974384 3.801275 2.604185 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631975 6.149757 0.000000 10 N 15.705918 14.236567 13.662382 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204707 14.605946 13 C 3.609113 2.433020 1.453472 4.887414 12.313865 14 C 4.484046 2.893493 2.443258 3.775367 11.367906 15 C 4.974075 3.807948 3.319598 3.611057 10.982767 16 C 5.599185 4.308718 4.240188 4.037022 11.148575 17 C 6.198080 5.269851 5.174630 4.841715 11.403582 18 C 6.475146 5.939007 5.545600 5.117071 11.272031 19 C 5.720284 5.424989 4.768230 5.065565 11.466715 20 C 4.817865 4.332867 3.561522 4.532450 11.479167 21 C 5.799716 4.359280 3.772981 2.408598 9.944045 22 C 7.094276 5.403923 5.045812 1.298885 8.870303 23 C 9.187036 7.245255 7.168324 2.302650 7.767994 24 C 9.313553 7.569922 7.251206 1.377489 6.861097 25 C 10.645630 8.982815 8.577719 2.458129 5.386656 26 C 11.820884 10.043165 9.749500 3.742777 4.826613 27 C 13.056428 11.343073 10.980758 4.877947 3.505863 28 C 13.239023 11.693821 11.180681 5.071967 2.591308 29 C 12.209177 10.805579 10.182834 4.218836 3.507076 30 C 10.881577 9.433924 8.844779 2.834656 4.828398 31 C 14.598764 13.098543 12.548482 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203910 33 H 2.148074 3.227087 2.129524 7.349038 14.523694 34 H 5.898961 4.286031 4.496368 4.125130 11.235865 35 H 7.515012 7.021999 6.627653 5.553732 11.027605 36 H 6.057248 4.903719 4.051112 2.561358 9.696414 37 H 10.039074 8.014597 8.054806 3.345516 7.736194 38 H 11.859227 9.957872 9.806448 4.102644 5.627230 39 H 13.964182 12.180580 11.887453 5.843177 3.487070 40 H 12.529886 11.279818 10.551531 4.847626 3.489266 41 H 10.106938 8.806842 8.110546 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952370 12.116582 43 H 4.151384 2.776225 2.082903 5.064224 12.354622 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612093 1.516165 0.000000 15 C 4.733862 4.148417 2.692118 1.562799 0.000000 16 C 5.135422 5.062747 3.899768 2.590203 1.481175 17 C 5.873286 5.756852 4.988721 3.820901 2.452508 18 C 6.446921 5.898202 5.303716 4.366318 2.817750 19 C 5.908797 4.980184 4.497921 3.874426 2.430282 20 C 4.962117 3.929159 3.172672 2.669600 1.471204 21 C 5.507346 4.805589 2.594816 1.469419 1.578237 22 C 6.626136 6.180051 3.870022 2.618386 2.688002 23 C 8.501444 8.398478 6.064269 4.790682 4.901799 24 C 8.810888 8.385426 6.021025 4.834206 4.745743 25 C 10.214052 9.657927 7.295287 6.185320 5.980042 26 C 11.294252 10.884067 8.492246 7.339923 7.191223 27 C 12.587411 12.074362 9.688760 8.585267 8.365406 28 C 12.907222 12.178743 9.850798 8.844017 8.517358 29 C 11.982253 11.103921 8.846883 7.919593 7.529597 30 C 10.617994 9.800992 7.521617 6.551887 6.203145 31 C 14.304297 13.514312 11.206623 10.236483 9.873619 32 H 1.080538 3.135850 4.464264 4.895188 5.516714 33 H 3.149724 1.079865 2.881251 4.052969 4.429374 34 H 5.197870 5.478175 4.174151 2.767360 2.220291 35 H 7.509680 6.948085 6.340769 5.367477 3.807618 36 H 5.982677 4.912567 2.752881 2.177942 2.208630 37 H 9.265398 9.315596 7.003098 5.730340 5.880439 38 H 11.218146 11.004191 8.611650 7.405236 7.360587 39 H 13.435036 13.015386 10.612769 9.482982 9.299241 40 H 12.413948 11.378522 9.215787 8.391884 7.930376 41 H 9.946790 8.985455 6.790963 5.916726 5.504259 42 H 4.147587 2.668041 1.085381 2.173689 2.899330 43 H 3.891549 3.182350 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646717 2.647994 22 C 3.122325 4.173995 4.696525 4.618987 3.883265 23 C 4.786219 5.660619 6.399997 6.679886 6.159912 24 C 4.871950 5.629631 6.067504 6.226508 5.782662 25 C 6.121228 6.705881 6.956758 7.135492 6.839550 26 C 7.173888 7.732675 8.093636 8.394693 8.132290 27 C 8.379952 8.837831 9.065703 9.362244 9.189583 28 C 8.676007 9.047793 9.053145 9.244821 9.144814 29 C 7.835509 8.194353 8.058012 8.123289 8.022580 30 C 6.531772 6.990824 6.951249 6.992642 6.791921 31 C 10.036796 10.337408 10.259328 10.453225 10.421483 32 H 5.687589 6.360046 7.060136 6.670657 5.822027 33 H 5.510849 6.108054 5.998498 4.906521 3.911576 34 H 1.081342 2.107538 3.396083 3.843921 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391351 4.388036 3.711106 2.720456 37 H 5.619651 6.443306 7.270281 7.651881 7.172026 38 H 7.210838 7.831710 8.375007 8.754521 8.441050 39 H 9.229871 9.681154 9.979900 10.342301 10.178096 40 H 8.337643 8.617725 8.304343 8.276588 8.242187 41 H 5.999872 6.446911 6.264129 6.158221 5.942545 42 H 4.300112 5.231667 5.249866 4.237856 2.939467 43 H 4.683445 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623452 5.703780 4.229335 32 H 6.339473 7.346272 9.049095 9.481730 10.915903 33 H 5.014366 6.460998 8.788465 8.612001 9.788731 34 H 2.959984 3.087634 4.335750 4.719752 6.058500 35 H 4.902219 5.340561 6.806812 6.389187 7.097582 36 H 1.084787 2.123878 4.473734 3.903870 4.933684 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402271 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478416 6.206917 7.348784 43 H 3.054079 4.067473 6.032202 6.075725 7.344304 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252098 13.650153 12.783017 11.407892 33 H 11.075740 12.195945 12.177826 11.026695 9.779163 34 H 6.969119 8.247116 8.713367 8.012079 6.689586 35 H 8.171629 9.030377 8.948844 7.984181 7.003323 36 H 6.264247 7.322205 7.297137 6.197569 4.909169 37 H 2.913292 4.249065 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628219 9.735045 9.742241 8.635579 7.371066 43 H 8.468425 9.671511 9.894827 8.958946 7.647856 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464783 4.164851 0.000000 34 H 10.104913 5.615483 6.075250 0.000000 35 H 10.069687 8.092430 6.992967 4.187331 0.000000 36 H 8.611038 6.910828 4.891511 3.968931 5.151656 37 H 6.630390 9.733332 9.761094 5.043113 7.621777 38 H 4.579740 11.774681 11.296376 6.846393 8.505939 39 H 2.672691 14.056938 13.177982 9.017497 9.920797 40 H 2.673503 13.263417 11.200767 8.633069 8.174176 41 H 4.595034 10.788729 8.889301 6.303716 6.365042 42 H 11.044043 5.197640 2.576499 4.785608 6.232284 43 H 11.248719 4.794999 3.549547 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628220 2.245093 0.000000 39 H 8.326092 4.696558 2.451927 0.000000 40 H 6.506354 6.336503 4.950084 4.296197 0.000000 41 H 4.090000 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481376 8.878857 10.711922 8.882066 43 H 3.188510 6.905883 8.533032 10.555693 9.373305 41 42 43 41 H 0.000000 42 H 6.532776 0.000000 43 H 6.992904 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193387 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027118909 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000010 0.000009 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3332 3225. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3332 3225. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001055 0.000000172 -0.000000410 2 9 0.000000594 0.000001942 -0.000000388 3 9 0.000001418 -0.000000245 0.000000512 4 8 -0.000000572 -0.000000118 -0.000000102 5 1 -0.000000555 -0.000000089 -0.000000221 6 7 0.000000697 -0.000000476 0.000000424 7 7 -0.000000116 -0.000000412 0.000000036 8 7 0.000000252 -0.000000650 0.000000267 9 7 -0.000000205 -0.000000186 -0.000000079 10 7 -0.000000373 -0.000000155 -0.000000017 11 6 0.000000160 -0.000000264 0.000000176 12 6 0.000000813 -0.000000685 0.000000464 13 6 0.000000184 -0.000000887 0.000000367 14 6 -0.000000008 -0.000000261 0.000000112 15 6 0.000000506 0.000000106 0.000000081 16 6 0.000000258 0.000000855 -0.000000179 17 6 0.000000671 0.000001454 -0.000000161 18 6 0.000001335 0.000001180 0.000000105 19 6 0.000001386 0.000000710 0.000000313 20 6 0.000001103 0.000000226 0.000000374 21 6 0.000000117 -0.000000309 0.000000150 22 6 -0.000000352 -0.000000075 -0.000000109 23 6 -0.000001197 0.000000140 -0.000000458 24 6 -0.000000712 -0.000000020 -0.000000244 25 6 -0.000000650 -0.000000048 -0.000000206 26 6 -0.000001131 0.000000103 -0.000000371 27 6 -0.000001028 0.000000144 -0.000000397 28 6 -0.000000491 -0.000000089 -0.000000113 29 6 -0.000000040 -0.000000335 0.000000123 30 6 -0.000000084 -0.000000173 0.000000082 31 6 -0.000000386 -0.000000237 -0.000000272 32 1 -0.000000054 -0.000000015 -0.000000015 33 1 0.000001167 -0.000000943 0.000000696 34 1 -0.000000180 0.000000923 -0.000000349 35 1 0.000001601 0.000001568 0.000000071 36 1 0.000000406 -0.000000611 0.000000304 37 1 -0.000001609 0.000000320 -0.000000661 38 1 -0.000001547 0.000000264 -0.000000624 39 1 -0.000001417 0.000000199 -0.000000578 40 1 0.000000423 -0.000000437 0.000000265 41 1 0.000000291 -0.000000360 0.000000215 42 1 0.000000580 -0.000001029 0.000000520 43 1 -0.000000202 -0.000001199 0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000634 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 0.000000038 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 29 33 48 DE= -4.55D-12 DEPred=-5.95D-12 R= 7.64D-01 Trust test= 7.64D-01 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00069 0.00193 0.00285 0.00398 0.00746 Eigenvalues --- 0.01254 0.01478 0.01540 0.01601 0.01808 Eigenvalues --- 0.01879 0.01896 0.01964 0.02057 0.02077 Eigenvalues --- 0.02120 0.02164 0.02171 0.02198 0.02210 Eigenvalues --- 0.02224 0.02234 0.02237 0.02268 0.02418 Eigenvalues --- 0.02432 0.02500 0.02548 0.02573 0.02625 Eigenvalues --- 0.02794 0.03709 0.04020 0.05310 0.05620 Eigenvalues --- 0.05694 0.05890 0.06473 0.06575 0.07440 Eigenvalues --- 0.08048 0.08345 0.09203 0.10257 0.11600 Eigenvalues --- 0.13002 0.13257 0.15706 0.15806 0.15926 Eigenvalues --- 0.15966 0.15994 0.16000 0.16010 0.16085 Eigenvalues --- 0.16389 0.17737 0.19664 0.20280 0.21009 Eigenvalues --- 0.21989 0.22503 0.22807 0.22903 0.23884 Eigenvalues --- 0.23935 0.24279 0.24347 0.24470 0.24979 Eigenvalues --- 0.25267 0.25504 0.25891 0.26401 0.28148 Eigenvalues --- 0.28929 0.29828 0.30921 0.31880 0.32624 Eigenvalues --- 0.33232 0.34014 0.34386 0.34901 0.35053 Eigenvalues --- 0.35085 0.35280 0.35364 0.35425 0.35461 Eigenvalues --- 0.35488 0.35609 0.35656 0.35752 0.35888 Eigenvalues --- 0.36016 0.36236 0.36727 0.40202 0.42160 Eigenvalues --- 0.42757 0.43596 0.44428 0.46046 0.46329 Eigenvalues --- 0.46900 0.47977 0.48271 0.49003 0.49428 Eigenvalues --- 0.50830 0.51483 0.51711 0.52499 0.53632 Eigenvalues --- 0.54276 0.56355 0.56938 0.58963 0.60632 Eigenvalues --- 0.64892 0.67186 1.28261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.46354600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30607 0.69393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 -0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 -0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 0.00000 -0.00000 0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 0.00000 2.74666 R13 2.45454 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0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 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=-6.591151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704801 5.287715 7.303586 2 9 0 -1.133246 7.890920 3.766138 3 9 0 3.822563 9.715666 3.919566 4 8 0 3.136781 5.682797 4.877095 5 1 0 3.383869 5.429996 3.961545 6 7 0 5.344249 7.383673 0.976043 7 7 0 4.519347 5.987261 2.532667 8 7 0 5.005891 7.108942 3.116846 9 7 0 2.010129 7.549713 8.469475 10 7 0 -0.422593 9.362521 15.450280 11 6 0 4.742469 6.202935 1.250437 12 6 0 5.487706 7.927079 2.170917 13 6 0 4.928923 7.269578 4.559362 14 6 0 3.522459 6.995635 5.054911 15 6 0 2.376007 8.048007 4.911726 16 6 0 1.037589 7.525801 4.551421 17 6 0 0.081557 8.356559 4.102349 18 6 0 0.274768 9.788452 4.207910 19 6 0 1.550856 10.215977 4.186950 20 6 0 2.585933 9.400612 4.372436 21 6 0 3.025133 7.624242 6.286459 22 6 0 2.275304 6.935011 7.356405 23 6 0 1.066982 5.490200 8.883087 24 6 0 1.322291 6.746507 9.352206 25 6 0 0.939916 7.292742 10.667430 26 6 0 0.257095 6.517409 11.611067 27 6 0 -0.095517 7.044569 12.840453 28 6 0 0.233018 8.368267 13.148865 29 6 0 0.915279 9.152609 12.215220 30 6 0 1.262910 8.615103 10.987784 31 6 0 -0.129856 8.918740 14.422293 32 1 0 4.461254 5.483669 0.494702 33 1 0 5.921462 8.890521 2.393948 34 1 0 0.833437 6.470103 4.665982 35 1 0 -0.580748 10.406691 4.473366 36 1 0 3.628605 8.430206 6.690200 37 1 0 0.550501 4.677664 9.371307 38 1 0 -0.004285 5.489173 11.389749 39 1 0 -0.624286 6.436093 13.564809 40 1 0 1.169659 10.178643 12.454674 41 1 0 1.791214 9.216179 10.258718 42 1 0 5.264822 8.271468 4.807233 43 1 0 5.590750 6.540352 5.033387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229218 0.000000 3 F 5.961817 5.283302 0.000000 4 O 2.845086 4.933879 4.201332 0.000000 5 H 3.742826 5.147685 4.308270 0.981423 0.000000 6 N 7.594500 7.071059 4.051919 4.794174 4.071016 7 N 5.583251 6.090744 4.038564 2.738709 1.908284 8 N 5.634080 6.222706 2.973153 2.936995 2.482606 9 N 2.563037 5.667328 5.355179 4.202370 5.167378 10 N 9.354062 11.797873 12.292413 11.747415 12.725758 11 C 6.834155 6.610754 4.506635 4.000178 3.129431 12 C 6.900790 6.810510 3.004916 4.229308 3.723964 13 C 4.674773 6.145337 2.759841 2.414663 2.475609 14 C 3.358185 4.913049 2.962709 1.379822 1.914649 15 C 3.713586 3.694848 2.420329 2.484793 2.961860 16 C 3.609517 2.337200 3.598726 2.812354 3.200841 17 C 4.722356 1.343727 3.984433 4.133234 4.414732 18 C 5.646667 2.403808 3.560238 5.049290 5.359417 19 C 5.833086 3.575944 2.341465 4.851925 5.129947 20 C 5.126788 4.059441 1.354107 3.792131 4.070789 21 C 2.870049 4.869831 3.257628 2.401662 3.216929 22 C 1.744089 5.042022 4.683793 2.908119 3.875443 23 C 1.715412 6.065280 7.077029 4.513218 5.439960 24 C 2.543862 6.208341 6.676889 4.944742 5.919673 25 C 3.990067 7.230744 7.727477 6.398916 7.376424 26 C 4.707695 8.084707 9.060938 7.371265 8.335128 27 C 6.081495 9.172588 10.102888 8.701566 9.672020 28 C 6.769286 9.493687 9.994013 9.168739 10.147322 29 C 6.299595 8.784947 8.808360 8.415625 9.384824 30 C 4.983984 7.643178 7.597550 7.032093 8.000713 31 C 8.199165 10.752527 11.250066 10.594954 11.573454 32 H 7.348287 6.913434 5.481553 4.582493 3.630791 33 H 7.407090 7.256102 2.722821 4.920362 4.568586 34 H 3.018985 2.587717 4.475007 2.443320 2.843019 35 H 6.279952 2.671054 4.491476 6.024798 6.383389 36 H 3.735306 5.613928 3.060464 3.328287 4.062845 37 H 2.445412 6.676671 8.112296 5.281769 6.153007 38 H 4.433767 8.072322 9.397428 7.233149 8.164637 39 H 6.778372 9.919148 11.115790 9.496813 10.454674 40 H 7.123290 9.275112 8.949878 9.027840 9.979259 41 H 4.916615 7.243091 6.675382 6.577021 7.518385 42 H 5.273358 6.493378 2.225707 3.351813 3.511002 43 H 4.671562 6.974386 3.801277 2.604187 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631977 6.149757 0.000000 10 N 15.705918 14.236568 13.662381 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204705 14.605944 13 C 3.609113 2.433020 1.453472 4.887414 12.313863 14 C 4.484045 2.893495 2.443257 3.775367 11.367906 15 C 4.974073 3.807953 3.319598 3.611058 10.982769 16 C 5.599183 4.308725 4.240189 4.037023 11.148578 17 C 6.198082 5.269862 5.174633 4.841712 11.403581 18 C 6.475150 5.939019 5.545604 5.117066 11.272027 19 C 5.720288 5.425000 4.768234 5.065562 11.466712 20 C 4.817866 4.332875 3.561524 4.532450 11.479168 21 C 5.799715 4.359282 3.772981 2.408598 9.944045 22 C 7.094275 5.403925 5.045812 1.298885 8.870303 23 C 9.187035 7.245255 7.168324 2.302650 7.767993 24 C 9.313552 7.569923 7.251206 1.377489 6.861097 25 C 10.645629 8.982816 8.577719 2.458129 5.386656 26 C 11.820883 10.043166 9.749501 3.742777 4.826613 27 C 13.056427 11.343073 10.980758 4.877947 3.505863 28 C 13.239022 11.693822 11.180681 5.071967 2.591308 29 C 12.209177 10.805580 10.182833 4.218836 3.507076 30 C 10.881577 9.433925 8.844778 2.834656 4.828398 31 C 14.598763 13.098544 12.548482 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594972 16.203912 33 H 2.148073 3.227087 2.129525 7.349035 14.523692 34 H 5.898956 4.286035 4.496366 4.125132 11.235870 35 H 7.515018 7.022011 6.627657 5.553724 11.027599 36 H 6.057248 4.903721 4.051112 2.561358 9.696413 37 H 10.039072 8.014598 8.054806 3.345517 7.736195 38 H 11.859225 9.957873 9.806449 4.102644 5.627230 39 H 13.964181 12.180581 11.887453 5.843177 3.487070 40 H 12.529886 11.279819 10.551530 4.847625 3.489266 41 H 10.106938 8.806843 8.110545 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952370 12.116581 43 H 4.151385 2.776223 2.082903 5.064223 12.354618 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612091 1.516165 0.000000 15 C 4.733865 4.148413 2.692117 1.562799 0.000000 16 C 5.135427 5.062743 3.899769 2.590204 1.481176 17 C 5.873295 5.756851 4.988722 3.820902 2.452508 18 C 6.446932 5.898202 5.303717 4.366318 2.817750 19 C 5.908807 4.980184 4.497921 3.874426 2.430281 20 C 4.962123 3.929157 3.172672 2.669600 1.471204 21 C 5.507348 4.805587 2.594816 1.469419 1.578238 22 C 6.626136 6.180049 3.870022 2.618386 2.688002 23 C 8.501444 8.398477 6.064270 4.790682 4.901799 24 C 8.810888 8.385425 6.021026 4.834206 4.745743 25 C 10.214052 9.657925 7.295287 6.185320 5.980043 26 C 11.294252 10.884066 8.492247 7.339924 7.191222 27 C 12.587412 12.074361 9.688761 8.585267 8.365406 28 C 12.907223 12.178741 9.850797 8.844017 8.517360 29 C 11.982254 11.103920 8.846881 7.919593 7.529601 30 C 10.617995 9.800991 7.521615 6.551887 6.203149 31 C 14.304298 13.514311 11.206622 10.236483 9.873621 32 H 1.080538 3.135850 4.464264 4.895189 5.516719 33 H 3.149724 1.079865 2.881252 4.052966 4.429367 34 H 5.197871 5.478170 4.174151 2.767361 2.220291 35 H 7.509692 6.948085 6.340769 5.367477 3.807617 36 H 5.982679 4.912567 2.752881 2.177942 2.208630 37 H 9.265397 9.315595 7.003100 5.730340 5.880438 38 H 11.218145 11.004191 8.611653 7.405236 7.360584 39 H 13.435036 13.015385 10.612770 9.482982 9.299240 40 H 12.413950 11.378521 9.215784 8.391883 7.930381 41 H 9.946792 8.985453 6.790960 5.916725 5.504265 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891548 3.182352 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737816 4.070465 3.646714 2.647994 22 C 3.122324 4.173991 4.696519 4.618983 3.883264 23 C 4.786216 5.660612 6.399989 6.679881 6.159911 24 C 4.871949 5.629626 6.067497 6.226503 5.782661 25 C 6.121228 6.705877 6.956752 7.135487 6.839549 26 C 7.173885 7.732666 8.093625 8.394685 8.132288 27 C 8.379950 8.837824 9.065693 9.362237 9.189582 28 C 8.676009 9.047791 9.053140 9.244818 9.144815 29 C 7.835514 8.194355 8.058012 8.123289 8.022583 30 C 6.531777 6.990826 6.951249 6.992642 6.791924 31 C 10.036798 10.337407 10.259324 10.453223 10.421484 32 H 5.687596 6.360059 7.060152 6.670671 5.822035 33 H 5.510841 6.108047 5.998491 4.906515 3.911568 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391349 4.388032 3.711102 2.720456 37 H 5.619648 6.443299 7.270272 7.651874 7.172024 38 H 7.210831 7.831697 8.374992 8.754511 8.441046 39 H 9.229867 9.681144 9.979888 10.342292 10.178093 40 H 8.337651 8.617731 8.304348 8.276592 8.242192 41 H 5.999880 6.446918 6.264135 6.158225 5.942550 42 H 4.300111 5.231667 5.249864 4.237854 2.939466 43 H 4.683447 5.875086 6.284205 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346273 9.049095 9.481731 10.915904 33 H 5.014363 6.460996 8.788463 8.611999 9.788729 34 H 2.959985 3.087636 4.335750 4.719753 6.058503 35 H 4.902215 5.340553 6.806801 6.389177 7.097573 36 H 1.084787 2.123878 4.473735 3.903870 4.933684 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307096 4.853333 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402271 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478418 6.206919 7.348784 43 H 3.054079 4.067474 6.032204 6.075725 7.344303 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929674 13.252099 13.650155 12.783019 11.407894 33 H 11.075739 12.195944 12.177824 11.026692 9.779160 34 H 6.969118 8.247117 8.713371 8.012086 6.689592 35 H 8.171614 9.030363 8.948837 7.984179 7.003321 36 H 6.264248 7.322205 7.297137 6.197568 4.909168 37 H 2.913293 4.249065 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628221 9.735047 9.742240 8.635578 7.371065 43 H 8.468427 9.671512 9.894824 8.958941 7.647851 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464781 4.164851 0.000000 34 H 10.104917 5.615486 6.075241 0.000000 35 H 10.069680 8.092447 6.992960 4.187331 0.000000 36 H 8.611037 6.910830 4.891509 3.968932 5.151650 37 H 6.630390 9.733331 9.761092 5.043112 7.621766 38 H 4.579740 11.774681 11.296375 6.846389 8.505919 39 H 2.672691 14.056938 13.177980 9.017496 9.920780 40 H 2.673502 13.263420 11.200763 8.633078 8.174179 41 H 4.595033 10.788733 8.889298 6.303726 6.365047 42 H 11.044043 5.197641 2.576499 4.785607 6.232282 43 H 11.248716 4.794998 3.549550 4.771996 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628222 2.245093 0.000000 39 H 8.326093 4.696558 2.451927 0.000000 40 H 6.506352 6.336504 4.950084 4.296197 0.000000 41 H 4.089998 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481378 8.878861 10.711925 8.882062 43 H 3.188508 6.905886 8.533037 10.555695 9.373297 41 42 43 41 H 0.000000 42 H 6.532773 0.000000 43 H 6.992897 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193386 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027377348 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1266 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1155 256. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001062 0.000000085 -0.000000414 2 9 0.000000574 0.000001933 -0.000000380 3 9 0.000001404 -0.000000260 0.000000536 4 8 -0.000000521 -0.000000090 -0.000000272 5 1 -0.000000564 -0.000000051 -0.000000097 6 7 0.000000751 -0.000000459 0.000000387 7 7 -0.000000185 -0.000000321 0.000000074 8 7 0.000000371 -0.000000669 0.000000339 9 7 -0.000000259 -0.000000153 0.000000006 10 7 -0.000000406 -0.000000142 0.000000022 11 6 0.000000125 -0.000000261 0.000000131 12 6 0.000000770 -0.000000756 0.000000460 13 6 0.000000138 -0.000000803 0.000000282 14 6 -0.000000068 -0.000000386 0.000000135 15 6 0.000000482 0.000000266 0.000000143 16 6 0.000000285 0.000000883 -0.000000153 17 6 0.000000715 0.000001274 -0.000000203 18 6 0.000001376 0.000001317 0.000000094 19 6 0.000001474 0.000000718 0.000000288 20 6 0.000001046 0.000000118 0.000000401 21 6 0.000000118 -0.000000256 0.000000042 22 6 -0.000000339 -0.000000145 -0.000000063 23 6 -0.000001160 0.000000203 -0.000000505 24 6 -0.000000676 0.000000009 -0.000000229 25 6 -0.000000616 -0.000000040 -0.000000212 26 6 -0.000001058 0.000000104 -0.000000467 27 6 -0.000001038 0.000000034 -0.000000336 28 6 -0.000000498 -0.000000131 -0.000000151 29 6 -0.000000028 -0.000000198 0.000000053 30 6 -0.000000119 -0.000000289 0.000000002 31 6 -0.000000400 -0.000000174 -0.000000143 32 1 -0.000000085 -0.000000021 -0.000000016 33 1 0.000001198 -0.000000971 0.000000732 34 1 -0.000000197 0.000000938 -0.000000349 35 1 0.000001564 0.000001553 0.000000047 36 1 0.000000384 -0.000000613 0.000000355 37 1 -0.000001604 0.000000338 -0.000000663 38 1 -0.000001495 0.000000261 -0.000000605 39 1 -0.000001374 0.000000198 -0.000000535 40 1 0.000000362 -0.000000420 0.000000264 41 1 0.000000244 -0.000000352 0.000000186 42 1 0.000000585 -0.000001039 0.000000527 43 1 -0.000000212 -0.000001233 0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000631 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 0.000000045 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 29 33 49 DE= -2.18D-11 DEPred=-6.59D-12 R= 3.31D+00 Trust test= 3.31D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00084 0.00178 0.00264 0.00403 0.00717 Eigenvalues --- 0.01237 0.01483 0.01530 0.01577 0.01814 Eigenvalues --- 0.01881 0.01907 0.01937 0.02048 0.02075 Eigenvalues --- 0.02119 0.02161 0.02170 0.02205 0.02215 Eigenvalues --- 0.02222 0.02234 0.02239 0.02272 0.02407 Eigenvalues --- 0.02428 0.02497 0.02548 0.02575 0.02626 Eigenvalues --- 0.02808 0.03724 0.04111 0.05268 0.05613 Eigenvalues --- 0.05713 0.05911 0.06485 0.06610 0.07373 Eigenvalues --- 0.07922 0.08196 0.09212 0.10095 0.11765 Eigenvalues --- 0.13087 0.13393 0.15683 0.15792 0.15913 Eigenvalues --- 0.15975 0.15990 0.16001 0.16012 0.16082 Eigenvalues --- 0.16337 0.17673 0.19684 0.20156 0.20873 Eigenvalues --- 0.21993 0.22530 0.22828 0.22897 0.23868 Eigenvalues --- 0.23895 0.24280 0.24319 0.24458 0.24976 Eigenvalues --- 0.25285 0.25589 0.25889 0.26478 0.27760 Eigenvalues --- 0.28936 0.29868 0.30762 0.31873 0.32567 Eigenvalues --- 0.33223 0.33949 0.34399 0.34919 0.35051 Eigenvalues --- 0.35090 0.35294 0.35361 0.35429 0.35457 Eigenvalues --- 0.35483 0.35602 0.35642 0.35755 0.35889 Eigenvalues --- 0.36014 0.36236 0.36700 0.40199 0.42084 Eigenvalues --- 0.42755 0.43716 0.44234 0.46063 0.46302 Eigenvalues --- 0.46841 0.47850 0.48203 0.48687 0.49370 Eigenvalues --- 0.50683 0.51406 0.51517 0.52497 0.53450 Eigenvalues --- 0.54267 0.56279 0.56791 0.58920 0.60564 Eigenvalues --- 0.64874 0.67316 1.32748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-5.45971611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49618 0.50382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 -0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 -0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 -0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 -0.00000 0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 -0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 0.00000 0.00000 -0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 -0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 -0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 -0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 -0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 0.00000 -0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 -0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 -0.00000 -0.00000 0.00000 0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 -0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 -0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 0.00000 1.88839 A17 1.90143 0.00000 -0.00000 0.00000 -0.00000 1.90143 A18 1.95975 0.00000 0.00000 -0.00000 0.00000 1.95975 A19 1.87489 -0.00000 -0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 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0.00000 0.00068 D92 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D93 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D94 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D96 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D97 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D99 3.13994 0.00000 -0.00000 0.00000 -0.00000 3.13994 D100 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 -0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.253588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704806 5.287711 7.303589 2 9 0 -1.133244 7.890921 3.766138 3 9 0 3.822566 9.715664 3.919569 4 8 0 3.136780 5.682796 4.877093 5 1 0 3.383863 5.429997 3.961542 6 7 0 5.344253 7.383676 0.976043 7 7 0 4.519335 5.987268 2.532662 8 7 0 5.005890 7.108942 3.116845 9 7 0 2.010130 7.549711 8.469476 10 7 0 -0.422601 9.362525 15.450276 11 6 0 4.742461 6.202944 1.250433 12 6 0 5.487714 7.927077 2.170919 13 6 0 4.928923 7.269575 4.559362 14 6 0 3.522458 6.995633 5.054911 15 6 0 2.376007 8.048007 4.911728 16 6 0 1.037589 7.525802 4.551423 17 6 0 0.081559 8.356559 4.102349 18 6 0 0.274770 9.788453 4.207909 19 6 0 1.550859 10.215977 4.186949 20 6 0 2.585935 9.400611 4.372438 21 6 0 3.025134 7.624239 6.286460 22 6 0 2.275306 6.935008 7.356406 23 6 0 1.066986 5.490197 8.883090 24 6 0 1.322293 6.746505 9.352208 25 6 0 0.939917 7.292741 10.667431 26 6 0 0.257101 6.517407 11.611070 27 6 0 -0.095513 7.044569 12.840455 28 6 0 0.233015 8.368269 13.148864 29 6 0 0.915272 9.152612 12.215216 30 6 0 1.262905 8.615105 10.987781 31 6 0 -0.129861 8.918743 14.422290 32 1 0 4.461239 5.483682 0.494696 33 1 0 5.921479 8.890514 2.393953 34 1 0 0.833436 6.470104 4.665986 35 1 0 -0.580745 10.406693 4.473362 36 1 0 3.628608 8.430202 6.690201 37 1 0 0.550507 4.677661 9.371311 38 1 0 -0.004274 5.489169 11.389755 39 1 0 -0.624279 6.436092 13.564813 40 1 0 1.169647 10.178647 12.454668 41 1 0 1.791205 9.216181 10.258714 42 1 0 5.264824 8.271463 4.807235 43 1 0 5.590748 6.540346 5.033384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229225 0.000000 3 F 5.961817 5.283302 0.000000 4 O 2.845087 4.933877 4.201331 0.000000 5 H 3.742827 5.147678 4.308267 0.981423 0.000000 6 N 7.594503 7.071061 4.051918 4.794177 4.071019 7 N 5.583251 6.090731 4.038556 2.738708 1.908283 8 N 5.634080 6.222704 2.973150 2.936995 2.482608 9 N 2.563037 5.667328 5.355178 4.202371 5.167378 10 N 9.354062 11.797869 12.292411 11.747416 12.725759 11 C 6.834156 6.610745 4.506628 4.000179 3.129432 12 C 6.900793 6.810515 3.004919 4.229311 3.723966 13 C 4.674772 6.145335 2.759840 2.414663 2.475610 14 C 3.358185 4.913048 2.962708 1.379822 1.914648 15 C 3.713588 3.694848 2.420329 2.484793 2.961858 16 C 3.609521 2.337200 3.598726 2.812353 3.200837 17 C 4.722362 1.343727 3.984433 4.133233 4.414726 18 C 5.646673 2.403808 3.560238 5.049290 5.359412 19 C 5.833090 3.575944 2.341465 4.851925 5.129943 20 C 5.126790 4.059440 1.354107 3.792130 4.070786 21 C 2.870049 4.869831 3.257627 2.401662 3.216929 22 C 1.744090 5.042024 4.683792 2.908120 3.875443 23 C 1.715412 6.065285 7.077028 4.513219 5.439961 24 C 2.543862 6.208343 6.676888 4.944743 5.919674 25 C 3.990067 7.230744 7.727475 6.398917 7.376424 26 C 4.707695 8.084711 9.060937 7.371266 8.335129 27 C 6.081495 9.172591 10.102886 8.701567 9.672021 28 C 6.769286 9.493685 9.994010 9.168740 10.147323 29 C 6.299595 8.784942 8.808357 8.415626 9.384825 30 C 4.983984 7.643173 7.597547 7.032094 8.000713 31 C 8.199165 10.752524 11.250063 10.594955 11.573455 32 H 7.348289 6.913420 5.481545 4.582493 3.630791 33 H 7.407094 7.256115 2.722832 4.920365 4.568589 34 H 3.018988 2.587717 4.475008 2.443320 2.843016 35 H 6.279960 2.671054 4.491476 6.024798 6.383383 36 H 3.735305 5.613929 3.060463 3.328287 4.062845 37 H 2.445412 6.676677 8.112295 5.281770 6.153008 38 H 4.433767 8.072331 9.397428 7.233151 8.164638 39 H 6.778373 9.919153 11.115788 9.496814 10.454675 40 H 7.123290 9.275103 8.949874 9.027842 9.979259 41 H 4.916615 7.243083 6.675378 6.577022 7.518385 42 H 5.273356 6.493379 2.225707 3.351813 3.511002 43 H 4.671560 6.974384 3.801276 2.604185 2.692965 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203382 6.631975 6.149757 0.000000 10 N 15.705918 14.236567 13.662382 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204708 14.605946 13 C 3.609113 2.433020 1.453472 4.887414 12.313865 14 C 4.484047 2.893493 2.443258 3.775367 11.367906 15 C 4.974077 3.807946 3.319598 3.611056 10.982766 16 C 5.599187 4.308716 4.240188 4.037021 11.148574 17 C 6.198084 5.269850 5.174631 4.841713 11.403578 18 C 6.475149 5.939006 5.545601 5.117069 11.272026 19 C 5.720287 5.424988 4.768231 5.065563 11.466711 20 C 4.817867 4.332865 3.561522 4.532449 11.479165 21 C 5.799717 4.359279 3.772981 2.408598 9.944045 22 C 7.094277 5.403923 5.045812 1.298885 8.870303 23 C 9.187038 7.245255 7.168325 2.302650 7.767994 24 C 9.313554 7.569922 7.251206 1.377489 6.861097 25 C 10.645631 8.982815 8.577719 2.458129 5.386656 26 C 11.820886 10.043165 9.749501 3.742777 4.826613 27 C 13.056429 11.343073 10.980758 4.877947 3.505862 28 C 13.239023 11.693820 11.180681 5.071967 2.591308 29 C 12.209178 10.805578 10.182833 4.218836 3.507076 30 C 10.881577 9.433923 8.844778 2.834655 4.828398 31 C 14.598764 13.098543 12.548482 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203910 33 H 2.148074 3.227087 2.129524 7.349039 14.523695 34 H 5.898963 4.286030 4.496368 4.125130 11.235864 35 H 7.515017 7.021998 6.627653 5.553728 11.027599 36 H 6.057248 4.903718 4.051112 2.561357 9.696413 37 H 10.039076 8.014598 8.054807 3.345516 7.736195 38 H 11.859228 9.957873 9.806449 4.102644 5.627230 39 H 13.964183 12.180581 11.887454 5.843177 3.487070 40 H 12.529885 11.279817 10.551530 4.847625 3.489266 41 H 10.106938 8.806841 8.110545 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952370 12.116581 43 H 4.151384 2.776226 2.082903 5.064224 12.354622 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612095 1.516165 0.000000 15 C 4.733861 4.148419 2.692117 1.562799 0.000000 16 C 5.135422 5.062749 3.899768 2.590203 1.481175 17 C 5.873286 5.756856 4.988721 3.820901 2.452508 18 C 6.446922 5.898206 5.303716 4.366318 2.817750 19 C 5.908797 4.980187 4.497921 3.874426 2.430282 20 C 4.962116 3.929161 3.172672 2.669600 1.471204 21 C 5.507346 4.805590 2.594815 1.469419 1.578237 22 C 6.626136 6.180052 3.870022 2.618386 2.688002 23 C 8.501445 8.398479 6.064269 4.790682 4.901799 24 C 8.810889 8.385427 6.021026 4.834206 4.745743 25 C 10.214052 9.657927 7.295287 6.185320 5.980041 26 C 11.294252 10.884068 8.492247 7.339924 7.191222 27 C 12.587412 12.074363 9.688761 8.585267 8.365405 28 C 12.907222 12.178743 9.850798 8.844017 8.517358 29 C 11.982253 11.103921 8.846882 7.919593 7.529597 30 C 10.617993 9.800993 7.521617 6.551887 6.203145 31 C 14.304297 13.514313 11.206623 10.236483 9.873618 32 H 1.080538 3.135850 4.464264 4.895188 5.516713 33 H 3.149724 1.079865 2.881251 4.052971 4.429377 34 H 5.197870 5.478177 4.174151 2.767360 2.220291 35 H 7.509681 6.948089 6.340769 5.367477 3.807618 36 H 5.982677 4.912568 2.752881 2.177942 2.208630 37 H 9.265399 9.315598 7.003099 5.730340 5.880438 38 H 11.218147 11.004193 8.611652 7.405236 7.360585 39 H 13.435036 13.015387 10.612770 9.482982 9.299239 40 H 12.413948 11.378522 9.215786 8.391883 7.930376 41 H 9.946790 8.985454 6.790961 5.916725 5.504260 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891549 3.182349 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070467 3.646716 2.647994 22 C 3.122324 4.173994 4.696523 4.618986 3.883265 23 C 4.786218 5.660617 6.399994 6.679885 6.159912 24 C 4.871949 5.629628 6.067501 6.226505 5.782661 25 C 6.121226 6.705878 6.956755 7.135489 6.839549 26 C 7.173885 7.732670 8.093630 8.394688 8.132289 27 C 8.379949 8.837826 9.065697 9.362240 9.189581 28 C 8.676005 9.047790 9.053140 9.244817 9.144813 29 C 7.835508 8.194351 8.058009 8.123287 8.022579 30 C 6.531772 6.990823 6.951246 6.992641 6.791921 31 C 10.036794 10.337405 10.259323 10.453221 10.421481 32 H 5.687589 6.360046 7.060136 6.670657 5.822026 33 H 5.510853 6.108060 5.998504 4.906527 3.911580 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391350 4.388034 3.711105 2.720456 37 H 5.619650 6.443304 7.270279 7.651879 7.172025 38 H 7.210834 7.831704 8.375000 8.754517 8.441048 39 H 9.229868 9.681148 9.979893 10.342296 10.178094 40 H 8.337644 8.617724 8.304342 8.276586 8.242187 41 H 5.999874 6.446911 6.264129 6.158220 5.942545 42 H 4.300112 5.231667 5.249865 4.237856 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269806 2.795349 29 C 6.475923 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339473 7.346272 9.049096 9.481731 10.915903 33 H 5.014367 6.461000 8.788467 8.612002 9.788732 34 H 2.959984 3.087635 4.335750 4.719752 6.058500 35 H 4.902218 5.340558 6.806809 6.389183 7.097577 36 H 1.084787 2.123878 4.473734 3.903870 4.933684 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307096 4.853333 2.725981 2.737202 2.160120 39 H 8.228264 6.870286 5.066915 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402271 41 H 4.453724 3.723102 4.037300 2.672252 2.142747 42 H 2.761017 4.149892 6.478416 6.206917 7.348783 43 H 3.054079 4.067474 6.032202 6.075726 7.344305 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252099 13.650153 12.783017 11.407891 33 H 11.075742 12.195946 12.177827 11.026695 9.779164 34 H 6.969117 8.247115 8.713366 8.012080 6.689587 35 H 8.171622 9.030369 8.948838 7.984177 7.003320 36 H 6.264247 7.322205 7.297137 6.197569 4.909168 37 H 2.913293 4.249065 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628220 9.735046 9.742240 8.635578 7.371065 43 H 8.468428 9.671513 9.894827 8.958946 7.647856 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464784 4.164851 0.000000 34 H 10.104912 5.615482 6.075253 0.000000 35 H 10.069680 8.092430 6.992972 4.187331 0.000000 36 H 8.611037 6.910828 4.891512 3.968931 5.151654 37 H 6.630390 9.733333 9.761096 5.043113 7.621774 38 H 4.579740 11.774682 11.296377 6.846391 8.505930 39 H 2.672691 14.056939 13.177983 9.017495 9.920788 40 H 2.673502 13.263416 11.200767 8.633070 8.174174 41 H 4.595034 10.788729 8.889301 6.303718 6.365042 42 H 11.044043 5.197640 2.576499 4.785608 6.232283 43 H 11.248720 4.795000 3.549545 4.771995 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628221 2.245093 0.000000 39 H 8.326092 4.696558 2.451927 0.000000 40 H 6.506353 6.336503 4.950084 4.296197 0.000000 41 H 4.089999 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481376 8.878858 10.711923 8.882064 43 H 3.188509 6.905884 8.533035 10.555695 9.373304 41 42 43 41 H 0.000000 42 H 6.532774 0.000000 43 H 6.992902 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193387 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027488023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1162 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2011 764. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 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 -0.000001062 0.000000192 -0.000000406 2 9 0.000000527 0.000001928 -0.000000421 3 9 0.000001276 -0.000000275 0.000000592 4 8 -0.000000615 -0.000000122 -0.000000123 5 1 -0.000000537 -0.000000112 -0.000000201 6 7 0.000000634 -0.000000451 0.000000414 7 7 -0.000000013 -0.000000414 0.000000083 8 7 0.000000274 -0.000000641 0.000000248 9 7 -0.000000193 -0.000000187 -0.000000031 10 7 -0.000000357 -0.000000156 -0.000000032 11 6 0.000000180 -0.000000306 0.000000131 12 6 0.000000749 -0.000000665 0.000000550 13 6 0.000000213 -0.000000860 0.000000333 14 6 0.000000033 -0.000000259 0.000000067 15 6 0.000000439 0.000000201 0.000000072 16 6 0.000000324 0.000000829 -0.000000145 17 6 0.000000702 0.000001375 -0.000000129 18 6 0.000001277 0.000001207 0.000000064 19 6 0.000001613 0.000000630 0.000000354 20 6 0.000001186 0.000000273 0.000000277 21 6 0.000000082 -0.000000272 0.000000147 22 6 -0.000000339 -0.000000096 -0.000000107 23 6 -0.000001223 0.000000149 -0.000000427 24 6 -0.000000709 -0.000000039 -0.000000267 25 6 -0.000000653 -0.000000058 -0.000000218 26 6 -0.000001124 0.000000100 -0.000000366 27 6 -0.000001019 0.000000097 -0.000000422 28 6 -0.000000480 -0.000000088 -0.000000132 29 6 -0.000000031 -0.000000333 0.000000079 30 6 -0.000000087 -0.000000155 0.000000066 31 6 -0.000000419 -0.000000218 -0.000000189 32 1 -0.000000044 -0.000000021 -0.000000023 33 1 0.000001139 -0.000000946 0.000000675 34 1 -0.000000185 0.000000935 -0.000000349 35 1 0.000001541 0.000001611 0.000000083 36 1 0.000000405 -0.000000616 0.000000305 37 1 -0.000001609 0.000000327 -0.000000671 38 1 -0.000001535 0.000000259 -0.000000616 39 1 -0.000001402 0.000000184 -0.000000562 40 1 0.000000412 -0.000000413 0.000000261 41 1 0.000000268 -0.000000354 0.000000217 42 1 0.000000590 -0.000001043 0.000000516 43 1 -0.000000229 -0.000001195 0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000632 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 0.000000039 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 29 33 50 DE= 4.73D-11 DEPred=-7.25D-12 R=-6.52D+00 Trust test=-6.52D+00 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00083 0.00179 0.00201 0.00431 0.00769 Eigenvalues --- 0.01211 0.01493 0.01526 0.01582 0.01816 Eigenvalues --- 0.01876 0.01910 0.01959 0.02053 0.02071 Eigenvalues --- 0.02119 0.02165 0.02171 0.02197 0.02210 Eigenvalues --- 0.02222 0.02234 0.02239 0.02268 0.02407 Eigenvalues --- 0.02441 0.02501 0.02547 0.02576 0.02625 Eigenvalues --- 0.02784 0.03704 0.03901 0.05250 0.05565 Eigenvalues --- 0.05694 0.05874 0.06491 0.06540 0.07389 Eigenvalues --- 0.07973 0.08260 0.09229 0.10216 0.11401 Eigenvalues --- 0.12945 0.13192 0.15609 0.15763 0.15914 Eigenvalues --- 0.15962 0.15991 0.16000 0.16011 0.16098 Eigenvalues --- 0.16285 0.17694 0.19633 0.20264 0.20864 Eigenvalues --- 0.21978 0.22454 0.22651 0.22888 0.23856 Eigenvalues --- 0.23918 0.24261 0.24378 0.24391 0.24981 Eigenvalues --- 0.25254 0.25603 0.25856 0.26319 0.28121 Eigenvalues --- 0.29035 0.29860 0.30889 0.31909 0.32572 Eigenvalues --- 0.33191 0.34044 0.34394 0.34881 0.34973 Eigenvalues --- 0.35096 0.35278 0.35339 0.35383 0.35457 Eigenvalues --- 0.35477 0.35506 0.35637 0.35720 0.35873 Eigenvalues --- 0.36024 0.36224 0.36502 0.40086 0.42112 Eigenvalues --- 0.42756 0.43334 0.43868 0.46060 0.46247 Eigenvalues --- 0.46800 0.47743 0.48234 0.48842 0.49346 Eigenvalues --- 0.50685 0.51502 0.51664 0.52388 0.53120 Eigenvalues --- 0.54235 0.56222 0.56486 0.58915 0.60604 Eigenvalues --- 0.64846 0.66733 1.28320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.97425527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65598 0.34402 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 0.00000 -0.00000 0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 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-0.00000 2.51455 R32 2.79147 0.00000 -0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 -0.00000 0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 -0.00000 -0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 -0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 -0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000011 0.000004 NO Predicted change in Energy=-1.064875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704795 5.287716 7.303583 2 9 0 -1.133243 7.890930 3.766138 3 9 0 3.822569 9.715668 3.919571 4 8 0 3.136779 5.682797 4.877094 5 1 0 3.383871 5.429994 3.961546 6 7 0 5.344240 7.383671 0.976042 7 7 0 4.519357 5.987252 2.532670 8 7 0 5.005892 7.108938 3.116846 9 7 0 2.010129 7.549712 8.469474 10 7 0 -0.422592 9.362519 15.450280 11 6 0 4.742473 6.202927 1.250439 12 6 0 5.487695 7.927079 2.170915 13 6 0 4.928924 7.269575 4.559363 14 6 0 3.522459 6.995634 5.054911 15 6 0 2.376010 8.048009 4.911727 16 6 0 1.037591 7.525806 4.551420 17 6 0 0.081561 8.356566 4.102350 18 6 0 0.274774 9.788459 4.207914 19 6 0 1.550863 10.215982 4.186954 20 6 0 2.585938 9.400614 4.372440 21 6 0 3.025134 7.624240 6.286460 22 6 0 2.275303 6.935011 7.356404 23 6 0 1.066975 5.490201 8.883083 24 6 0 1.322288 6.746507 9.352204 25 6 0 0.939914 7.292741 10.667429 26 6 0 0.257107 6.517404 11.611071 27 6 0 -0.095505 7.044564 12.840458 28 6 0 0.233018 8.368266 13.148865 29 6 0 0.915266 9.152612 12.215214 30 6 0 1.262895 8.615107 10.987777 31 6 0 -0.129855 8.918739 14.422293 32 1 0 4.461263 5.483657 0.494706 33 1 0 5.921442 8.890526 2.393943 34 1 0 0.833437 6.470109 4.665979 35 1 0 -0.580741 10.406700 4.473371 36 1 0 3.628608 8.430203 6.690201 37 1 0 0.550491 4.677666 9.371302 38 1 0 -0.004261 5.489164 11.389759 39 1 0 -0.624263 6.436084 13.564818 40 1 0 1.169636 10.178649 12.454664 41 1 0 1.791190 9.216186 10.258707 42 1 0 5.264824 8.271464 4.807233 43 1 0 5.590750 6.540349 5.033387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229216 0.000000 3 F 5.961817 5.283302 0.000000 4 O 2.845086 4.933879 4.201334 0.000000 5 H 3.742826 5.147690 4.308274 0.981423 0.000000 6 N 7.594496 7.071050 4.051920 4.794170 4.071012 7 N 5.583253 6.090757 4.038576 2.738711 1.908285 8 N 5.634079 6.222706 2.973156 2.936994 2.482605 9 N 2.563037 5.667326 5.355178 4.202370 5.167378 10 N 9.354062 11.797871 12.292411 11.747414 12.725758 11 C 6.834153 6.610759 4.506644 4.000177 3.129429 12 C 6.900786 6.810497 3.004912 4.229304 3.723959 13 C 4.674774 6.145337 2.759842 2.414664 2.475608 14 C 3.358186 4.913050 2.962710 1.379822 1.914650 15 C 3.713586 3.694848 2.420330 2.484793 2.961863 16 C 3.609516 2.337200 3.598727 2.812354 3.200845 17 C 4.722354 1.343727 3.984434 4.133235 4.414737 18 C 5.646664 2.403808 3.560238 5.049291 5.359422 19 C 5.833084 3.575944 2.341465 4.851926 5.129952 20 C 5.126787 4.059441 1.354107 3.792132 4.070793 21 C 2.870049 4.869830 3.257627 2.401662 3.216930 22 C 1.744089 5.042021 4.683792 2.908119 3.875443 23 C 1.715412 6.065277 7.077028 4.513218 5.439960 24 C 2.543862 6.208339 6.676888 4.944742 5.919673 25 C 3.990067 7.230742 7.727475 6.398916 7.376424 26 C 4.707695 8.084716 9.060938 7.371264 8.335128 27 C 6.081495 9.172596 10.102887 8.701565 9.672020 28 C 6.769286 9.493686 9.994010 9.168739 10.147322 29 C 6.299595 8.784936 8.808356 8.415625 9.384825 30 C 4.983984 7.643166 7.597546 7.032093 8.000713 31 C 8.199165 10.752526 11.250063 10.594954 11.573454 32 H 7.348286 6.913446 5.481565 4.582493 3.630790 33 H 7.407085 7.256079 2.722804 4.920356 4.568581 34 H 3.018984 2.587717 4.475008 2.443320 2.843023 35 H 6.279949 2.671055 4.491476 6.024799 6.383393 36 H 3.735306 5.613928 3.060463 3.328286 4.062845 37 H 2.445412 6.676667 8.112295 5.281769 6.153007 38 H 4.433767 8.072340 9.397430 7.233149 8.164636 39 H 6.778372 9.919162 11.115790 9.496812 10.454673 40 H 7.123290 9.275095 8.949873 9.027841 9.979260 41 H 4.916615 7.243070 6.675375 6.577022 7.518386 42 H 5.273360 6.493377 2.225706 3.351813 3.511001 43 H 4.671565 6.974387 3.801277 2.604188 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631980 6.149757 0.000000 10 N 15.705915 14.236570 13.662381 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204702 14.605941 13 C 3.609113 2.433019 1.453472 4.887415 12.313863 14 C 4.484042 2.893499 2.443257 3.775367 11.367906 15 C 4.974068 3.807961 3.319598 3.611058 10.982769 16 C 5.599176 4.308735 4.240188 4.037022 11.148578 17 C 6.198075 5.269875 5.174633 4.841711 11.403579 18 C 6.475145 5.939032 5.545605 5.117064 11.272025 19 C 5.720285 5.425013 4.768236 5.065560 11.466709 20 C 4.817864 4.332886 3.561526 4.532448 11.479166 21 C 5.799713 4.359286 3.772981 2.408598 9.944045 22 C 7.094272 5.403927 5.045812 1.298885 8.870303 23 C 9.187031 7.245257 7.168324 2.302650 7.767993 24 C 9.313548 7.569925 7.251206 1.377489 6.861097 25 C 10.645626 8.982818 8.577719 2.458129 5.386656 26 C 11.820880 10.043167 9.749499 3.742777 4.826613 27 C 13.056423 11.343075 10.980757 4.877946 3.505863 28 C 13.239020 11.693824 11.180681 5.071967 2.591308 29 C 12.209175 10.805583 10.182834 4.218836 3.507075 30 C 10.881574 9.433928 8.844779 2.834656 4.828398 31 C 14.598761 13.098546 12.548482 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594974 16.203914 33 H 2.148073 3.227087 2.129525 7.349029 14.523686 34 H 5.898948 4.286043 4.496365 4.125133 11.235870 35 H 7.515012 7.022025 6.627658 5.553722 11.027595 36 H 6.057247 4.903724 4.051113 2.561358 9.696413 37 H 10.039068 8.014599 8.054806 3.345517 7.736195 38 H 11.859221 9.957873 9.806446 4.102644 5.627230 39 H 13.964177 12.180582 11.887451 5.843177 3.487070 40 H 12.529884 11.279823 10.551532 4.847625 3.489266 41 H 10.106936 8.806848 8.110548 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952371 12.116582 43 H 4.151387 2.776218 2.082903 5.064224 12.354618 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612087 1.516165 0.000000 15 C 4.733868 4.148405 2.692117 1.562799 0.000000 16 C 5.135430 5.062732 3.899769 2.590204 1.481175 17 C 5.873301 5.756839 4.988722 3.820902 2.452508 18 C 6.446940 5.898191 5.303717 4.366319 2.817750 19 C 5.908816 4.980175 4.497922 3.874427 2.430282 20 C 4.962130 3.929149 3.172673 2.669601 1.471204 21 C 5.507349 4.805583 2.594816 1.469419 1.578238 22 C 6.626136 6.180045 3.870023 2.618386 2.688002 23 C 8.501443 8.398473 6.064271 4.790682 4.901798 24 C 8.810888 8.385421 6.021026 4.834206 4.745743 25 C 10.214052 9.657922 7.295287 6.185320 5.980043 26 C 11.294251 10.884061 8.492246 7.339923 7.191225 27 C 12.587411 12.074357 9.688759 8.585267 8.365409 28 C 12.907223 12.178738 9.850797 8.844017 8.517360 29 C 11.982256 11.103917 8.846883 7.919593 7.529598 30 C 10.617996 9.800988 7.521618 6.551887 6.203146 31 C 14.304298 13.514308 11.206622 10.236483 9.873621 32 H 1.080538 3.135850 4.464263 4.895191 5.516725 33 H 3.149723 1.079865 2.881252 4.052959 4.429352 34 H 5.197872 5.478159 4.174150 2.767361 2.220291 35 H 7.509700 6.948074 6.340769 5.367477 3.807617 36 H 5.982680 4.912564 2.752881 2.177942 2.208630 37 H 9.265395 9.315591 7.003101 5.730340 5.880437 38 H 11.218144 11.004186 8.611649 7.405235 7.360590 39 H 13.435035 13.015381 10.612767 9.482981 9.299244 40 H 12.413952 11.378519 9.215788 8.391884 7.930376 41 H 9.946794 8.985451 6.790965 5.916726 5.504258 42 H 4.147587 2.668041 1.085381 2.173689 2.899327 43 H 3.891545 3.182356 1.092924 2.117918 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737815 4.070464 3.646714 2.647993 22 C 3.122323 4.173990 4.696517 4.618982 3.883264 23 C 4.786215 5.660610 6.399985 6.679878 6.159909 24 C 4.871949 5.629624 6.067494 6.226500 5.782660 25 C 6.121227 6.705875 6.956749 7.135485 6.839548 26 C 7.173890 7.732673 8.093631 8.394689 8.132290 27 C 8.379955 8.837830 9.065698 9.362240 9.189583 28 C 8.676008 9.047790 9.053137 9.244815 9.144813 29 C 7.835508 8.194346 8.058001 8.123280 8.022578 30 C 6.531771 6.990816 6.951236 6.992633 6.791918 31 C 10.036798 10.337405 10.259321 10.453220 10.421482 32 H 5.687604 6.360071 7.060165 6.670684 5.822046 33 H 5.510823 6.108026 5.998469 4.906493 3.911549 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391348 4.388031 3.711102 2.720455 37 H 5.619646 6.443295 7.270268 7.651872 7.172022 38 H 7.210842 7.831711 8.375004 8.754520 8.441051 39 H 9.229875 9.681154 9.979897 10.342298 10.178097 40 H 8.337642 8.617717 8.304331 8.276578 8.242184 41 H 5.999868 6.446900 6.264113 6.158208 5.942540 42 H 4.300110 5.231665 5.249863 4.237853 2.939464 43 H 4.683447 5.875087 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339478 7.346275 9.049095 9.481732 10.915905 33 H 5.014355 6.460989 8.788458 8.611993 9.788723 34 H 2.959985 3.087636 4.335749 4.719754 6.058503 35 H 4.902214 5.340551 6.806797 6.389174 7.097569 36 H 1.084787 2.123879 4.473735 3.903871 4.933684 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402270 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149894 6.478419 6.206920 7.348785 43 H 3.054079 4.067475 6.032206 6.075727 7.344304 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252100 13.650156 12.783022 11.407896 33 H 11.075732 12.195937 12.177818 11.026687 9.779156 34 H 6.969124 8.247122 8.713371 8.012082 6.689587 35 H 8.171621 9.030369 8.948833 7.984166 7.003305 36 H 6.264247 7.322204 7.297137 6.197570 4.909170 37 H 2.913293 4.249066 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628220 9.735046 9.742241 8.635581 7.371069 43 H 8.468424 9.671509 9.894825 8.958946 7.647857 31 32 33 34 35 31 C 0.000000 32 H 15.061734 0.000000 33 H 13.464775 4.164851 0.000000 34 H 10.104918 5.615491 6.075225 0.000000 35 H 10.069676 8.092461 6.992937 4.187332 0.000000 36 H 8.611037 6.910833 4.891504 3.968932 5.151650 37 H 6.630390 9.733330 9.761087 5.043111 7.621761 38 H 4.579740 11.774681 11.296367 6.846400 8.505934 39 H 2.672691 14.056939 13.177973 9.017504 9.920791 40 H 2.673502 13.263422 11.200760 8.633071 8.174158 41 H 4.595033 10.788735 8.889294 6.303716 6.365021 42 H 11.044044 5.197641 2.576499 4.785606 6.232280 43 H 11.248716 4.794994 3.549557 4.771997 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628220 2.245094 0.000000 39 H 8.326091 4.696558 2.451927 0.000000 40 H 6.506354 6.336503 4.950084 4.296197 0.000000 41 H 4.090002 4.788004 4.288779 4.949116 2.476871 42 H 2.499594 7.481380 8.878857 10.711922 8.882068 43 H 3.188508 6.905889 8.533030 10.555689 9.373304 41 42 43 41 H 0.000000 42 H 6.532780 0.000000 43 H 6.992907 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193386 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028020108 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000019 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1681 194. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001044 0.000000100 -0.000000387 2 9 0.000000592 0.000001946 -0.000000371 3 9 0.000001484 -0.000000261 0.000000501 4 8 -0.000000521 -0.000000088 -0.000000346 5 1 -0.000000558 -0.000000035 -0.000000035 6 7 0.000000813 -0.000000522 0.000000520 7 7 -0.000000364 -0.000000320 0.000000029 8 7 0.000000463 -0.000000632 0.000000435 9 7 -0.000000253 -0.000000149 0.000000002 10 7 -0.000000424 -0.000000118 0.000000054 11 6 0.000000134 -0.000000229 0.000000023 12 6 0.000000823 -0.000000744 0.000000287 13 6 0.000000110 -0.000000743 0.000000295 14 6 -0.000000142 -0.000000434 0.000000153 15 6 0.000000551 0.000000292 0.000000185 16 6 0.000000266 0.000000903 -0.000000181 17 6 0.000000704 0.000001146 -0.000000208 18 6 0.000001451 0.000001468 0.000000117 19 6 0.000001466 0.000000627 0.000000289 20 6 0.000000910 0.000000110 0.000000418 21 6 0.000000072 -0.000000221 0.000000013 22 6 -0.000000298 -0.000000153 -0.000000080 23 6 -0.000001141 0.000000189 -0.000000497 24 6 -0.000000694 0.000000012 -0.000000226 25 6 -0.000000605 -0.000000053 -0.000000206 26 6 -0.000001078 0.000000120 -0.000000517 27 6 -0.000001107 -0.000000053 -0.000000364 28 6 -0.000000484 -0.000000142 -0.000000210 29 6 0.000000068 -0.000000149 -0.000000003 30 6 -0.000000079 -0.000000328 0.000000005 31 6 -0.000000426 -0.000000150 -0.000000033 32 1 -0.000000114 -0.000000016 -0.000000000 33 1 0.000001229 -0.000001007 0.000000769 34 1 -0.000000199 0.000000932 -0.000000353 35 1 0.000001543 0.000001525 0.000000041 36 1 0.000000364 -0.000000613 0.000000385 37 1 -0.000001601 0.000000343 -0.000000651 38 1 -0.000001537 0.000000283 -0.000000622 39 1 -0.000001416 0.000000217 -0.000000534 40 1 0.000000387 -0.000000422 0.000000292 41 1 0.000000272 -0.000000367 0.000000202 42 1 0.000000616 -0.000001012 0.000000526 43 1 -0.000000232 -0.000001252 0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001946 RMS 0.000000639 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 0.000000068 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 29 30 33 51 DE= -6.82D-12 DEPred=-1.06D-11 R= 6.41D-01 Trust test= 6.41D-01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00053 0.00161 0.00198 0.00410 0.00751 Eigenvalues --- 0.01250 0.01500 0.01538 0.01592 0.01818 Eigenvalues --- 0.01872 0.01919 0.01973 0.02048 0.02096 Eigenvalues --- 0.02121 0.02167 0.02172 0.02199 0.02211 Eigenvalues --- 0.02218 0.02234 0.02244 0.02272 0.02404 Eigenvalues --- 0.02428 0.02500 0.02562 0.02574 0.02618 Eigenvalues --- 0.02803 0.03584 0.03816 0.05273 0.05643 Eigenvalues --- 0.05715 0.05901 0.06505 0.06595 0.07466 Eigenvalues --- 0.07993 0.08463 0.09209 0.10328 0.11813 Eigenvalues --- 0.13096 0.13343 0.15699 0.15765 0.15930 Eigenvalues --- 0.15978 0.15996 0.16001 0.16012 0.16144 Eigenvalues --- 0.16345 0.17553 0.19590 0.20191 0.20875 Eigenvalues --- 0.22012 0.22517 0.22760 0.22946 0.23847 Eigenvalues --- 0.23901 0.24278 0.24449 0.24489 0.24994 Eigenvalues --- 0.25222 0.25609 0.25894 0.26783 0.28381 Eigenvalues --- 0.29151 0.29948 0.31431 0.32336 0.32678 Eigenvalues --- 0.33227 0.34059 0.34453 0.34927 0.35041 Eigenvalues --- 0.35061 0.35306 0.35369 0.35435 0.35471 Eigenvalues --- 0.35506 0.35592 0.35681 0.35753 0.35930 Eigenvalues --- 0.36020 0.36266 0.36575 0.40141 0.42287 Eigenvalues --- 0.42757 0.43520 0.44545 0.46061 0.46363 Eigenvalues --- 0.46845 0.47831 0.48393 0.49192 0.50011 Eigenvalues --- 0.50635 0.51500 0.52439 0.52543 0.53653 Eigenvalues --- 0.55601 0.56418 0.58523 0.58951 0.60588 Eigenvalues --- 0.65320 0.66820 1.32363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-9.37716505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72381 0.27619 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 -0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 -0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 -0.00000 0.00000 0.00000 2.77680 R23 2.79902 -0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 -0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 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D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D93 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 -0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 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 0.000017 0.000004 NO Predicted change in Energy=-2.296225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704797 5.287717 7.303586 2 9 0 -1.133245 7.890909 3.766122 3 9 0 3.822559 9.715665 3.919564 4 8 0 3.136781 5.682798 4.877097 5 1 0 3.383867 5.429998 3.961547 6 7 0 5.344261 7.383675 0.976048 7 7 0 4.519338 5.987270 2.532667 8 7 0 5.005892 7.108945 3.116849 9 7 0 2.010126 7.549715 8.469476 10 7 0 -0.422583 9.362517 15.450287 11 6 0 4.742468 6.202943 1.250438 12 6 0 5.487719 7.927078 2.170923 13 6 0 4.928921 7.269580 4.559366 14 6 0 3.522456 6.995636 5.054912 15 6 0 2.376002 8.048007 4.911724 16 6 0 1.037587 7.525797 4.551416 17 6 0 0.081555 8.356551 4.102337 18 6 0 0.274762 9.788446 4.207893 19 6 0 1.550850 10.215972 4.186937 20 6 0 2.585928 9.400610 4.372431 21 6 0 3.025127 7.624245 6.286459 22 6 0 2.275300 6.935013 7.356405 23 6 0 1.066979 5.490202 8.883088 24 6 0 1.322289 6.746509 9.352207 25 6 0 0.939917 7.292742 10.667433 26 6 0 0.257090 6.517411 11.611066 27 6 0 -0.095520 7.044571 12.840454 28 6 0 0.233024 8.368265 13.148870 29 6 0 0.915291 9.152605 12.215227 30 6 0 1.262918 8.615101 10.987790 31 6 0 -0.129847 8.918737 14.422299 32 1 0 4.461248 5.483680 0.494702 33 1 0 5.921485 8.890515 2.393957 34 1 0 0.833436 6.470100 4.665981 35 1 0 -0.580756 10.406684 4.473342 36 1 0 3.628597 8.430210 6.690199 37 1 0 0.550500 4.677665 9.371309 38 1 0 -0.004297 5.489178 11.389746 39 1 0 -0.624293 6.436096 13.564808 40 1 0 1.169676 10.178637 12.454684 41 1 0 1.791227 9.216175 10.258726 42 1 0 5.264819 8.271470 4.807237 43 1 0 5.590746 6.540354 5.033392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229220 0.000000 3 F 5.961815 5.283302 0.000000 4 O 2.845086 4.933876 4.201330 0.000000 5 H 3.742826 5.147676 4.308266 0.981423 0.000000 6 N 7.594503 7.071060 4.051919 4.794178 4.071020 7 N 5.583250 6.090727 4.038554 2.738708 1.908283 8 N 5.634081 6.222703 2.973149 2.936996 2.482609 9 N 2.563037 5.667339 5.355179 4.202370 5.167377 10 N 9.354062 11.797897 12.292416 11.747414 12.725758 11 C 6.834156 6.610741 4.506627 4.000180 3.129433 12 C 6.900794 6.810517 3.004921 4.229312 3.723968 13 C 4.674773 6.145335 2.759839 2.414663 2.475610 14 C 3.358185 4.913048 2.962707 1.379822 1.914648 15 C 3.713585 3.694848 2.420329 2.484792 2.961857 16 C 3.609517 2.337200 3.598726 2.812353 3.200836 17 C 4.722357 1.343727 3.984433 4.133232 4.414725 18 C 5.646669 2.403808 3.560238 5.049289 5.359410 19 C 5.833087 3.575944 2.341465 4.851924 5.129941 20 C 5.126787 4.059440 1.354107 3.792130 4.070785 21 C 2.870049 4.869832 3.257626 2.401662 3.216928 22 C 1.744089 5.042027 4.683792 2.908119 3.875442 23 C 1.715412 6.065288 7.077028 4.513218 5.439960 24 C 2.543862 6.208353 6.676889 4.944742 5.919673 25 C 3.990067 7.230760 7.727478 6.398915 7.376423 26 C 4.707695 8.084719 9.060938 7.371264 8.335128 27 C 6.081495 9.172603 10.102888 8.701565 9.672020 28 C 6.769286 9.493709 9.994015 9.168738 10.147321 29 C 6.299595 8.784973 8.808363 8.415624 9.384823 30 C 4.983984 7.643202 7.597553 7.032092 8.000712 31 C 8.199164 10.752550 11.250069 10.594953 11.573453 32 H 7.348287 6.913414 5.481542 4.582494 3.630791 33 H 7.407096 7.256120 2.722837 4.920367 4.568591 34 H 3.018983 2.587717 4.475007 2.443319 2.843015 35 H 6.279956 2.671054 4.491476 6.024798 6.383382 36 H 3.735306 5.613930 3.060463 3.328287 4.062845 37 H 2.445413 6.676680 8.112295 5.281769 6.153007 38 H 4.433767 8.072327 9.397427 7.233149 8.164637 39 H 6.778372 9.919160 11.115790 9.496813 10.454674 40 H 7.123290 9.275142 8.949883 9.027840 9.979258 41 H 4.916615 7.243118 6.675385 6.577020 7.518384 42 H 5.273357 6.493380 2.225708 3.351813 3.511003 43 H 4.671561 6.974384 3.801276 2.604185 2.692965 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203383 6.631974 6.149756 0.000000 10 N 15.705919 14.236564 13.662379 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204708 14.605946 13 C 3.609113 2.433020 1.453472 4.887412 12.313859 14 C 4.484047 2.893492 2.443258 3.775366 11.367905 15 C 4.974078 3.807944 3.319599 3.611060 10.982773 16 C 5.599188 4.308713 4.240189 4.037028 11.148588 17 C 6.198084 5.269846 5.174631 4.841722 11.403600 18 C 6.475150 5.939002 5.545601 5.117078 11.272051 19 C 5.720287 5.424984 4.768230 5.065570 11.466729 20 C 4.817868 4.332862 3.561522 4.532453 11.479176 21 C 5.799717 4.359278 3.772981 2.408598 9.944045 22 C 7.094278 5.403922 5.045812 1.298885 8.870303 23 C 9.187038 7.245254 7.168325 2.302650 7.767993 24 C 9.313554 7.569920 7.251206 1.377489 6.861097 25 C 10.645631 8.982813 8.577718 2.458129 5.386656 26 C 11.820886 10.043164 9.749500 3.742777 4.826613 27 C 13.056429 11.343071 10.980757 4.877947 3.505863 28 C 13.239024 11.693818 11.180679 5.071967 2.591308 29 C 12.209179 10.805576 10.182831 4.218836 3.507076 30 C 10.881578 9.433921 8.844776 2.834656 4.828398 31 C 14.598765 13.098540 12.548480 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203910 33 H 2.148074 3.227087 2.129524 7.349041 14.523695 34 H 5.898964 4.286027 4.496368 4.125135 11.235876 35 H 7.515017 7.021994 6.627653 5.553740 11.027630 36 H 6.057249 4.903717 4.051112 2.561356 9.696411 37 H 10.039076 8.014597 8.054807 3.345517 7.736194 38 H 11.859228 9.957872 9.806450 4.102644 5.627230 39 H 13.964184 12.180579 11.887453 5.843177 3.487070 40 H 12.529887 11.279814 10.551527 4.847626 3.489266 41 H 10.106939 8.806838 8.110542 2.454877 5.645766 42 H 3.933510 3.308623 2.067830 4.952368 12.116576 43 H 4.151384 2.776228 2.082903 5.064220 12.354611 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612096 1.516165 0.000000 15 C 4.733861 4.148421 2.692118 1.562799 0.000000 16 C 5.135421 5.062752 3.899768 2.590203 1.481176 17 C 5.873284 5.756858 4.988721 3.820901 2.452508 18 C 6.446919 5.898208 5.303717 4.366318 2.817750 19 C 5.908795 4.980190 4.497921 3.874425 2.430281 20 C 4.962114 3.929164 3.172672 2.669599 1.471204 21 C 5.507346 4.805591 2.594816 1.469419 1.578237 22 C 6.626136 6.180053 3.870022 2.618385 2.688002 23 C 8.501445 8.398480 6.064269 4.790682 4.901799 24 C 8.810888 8.385428 6.021024 4.834206 4.745745 25 C 10.214052 9.657928 7.295284 6.185319 5.980046 26 C 11.294252 10.884069 8.492246 7.339923 7.191223 27 C 12.587411 12.074364 9.688759 8.585267 8.365408 28 C 12.907222 12.178743 9.850794 8.844016 8.517364 29 C 11.982253 11.103921 8.846876 7.919592 7.529606 30 C 10.617994 9.800993 7.521611 6.551886 6.203154 31 C 14.304297 13.514313 11.206619 10.236482 9.873625 32 H 1.080538 3.135850 4.464264 4.895187 5.516712 33 H 3.149724 1.079865 2.881251 4.052973 4.429382 34 H 5.197869 5.478180 4.174151 2.767360 2.220291 35 H 7.509677 6.948091 6.340770 5.367477 3.807618 36 H 5.982677 4.912569 2.752881 2.177942 2.208630 37 H 9.265399 9.315598 7.003099 5.730340 5.880438 38 H 11.218146 11.004194 8.611653 7.405236 7.360583 39 H 13.435036 13.015388 10.612769 9.482982 9.299241 40 H 12.413948 11.378522 9.215779 8.391883 7.930388 41 H 9.946790 8.985454 6.790954 5.916724 5.504271 42 H 4.147587 2.668041 1.085381 2.173689 2.899331 43 H 3.891550 3.182349 1.092924 2.117916 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646716 2.647994 22 C 3.122326 4.173996 4.696526 4.618987 3.883266 23 C 4.786219 5.660619 6.399997 6.679886 6.159913 24 C 4.871955 5.629636 6.067509 6.226511 5.782664 25 C 6.121235 6.705890 6.956768 7.135499 6.839554 26 C 7.173889 7.732676 8.093637 8.394693 8.132291 27 C 8.379955 8.837836 9.065708 9.362247 9.189586 28 C 8.676017 9.047809 9.053161 9.244832 9.144822 29 C 7.835525 8.194377 8.058038 8.123307 8.022592 30 C 6.531788 6.990846 6.951273 6.992660 6.791932 31 C 10.036808 10.337425 10.259347 10.453238 10.421491 32 H 5.687586 6.360041 7.060131 6.670652 5.822023 33 H 5.510858 6.108065 5.998510 4.906533 3.911585 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391351 4.388036 3.711105 2.720457 37 H 5.619651 6.443305 7.270281 7.651880 7.172026 38 H 7.210831 7.831700 8.374998 8.754514 8.441047 39 H 9.229871 9.681153 9.979900 10.342300 10.178096 40 H 8.337665 8.617756 8.304378 8.276613 8.242203 41 H 5.999894 6.446942 6.264163 6.158246 5.942561 42 H 4.300113 5.231668 5.249866 4.237856 2.939468 43 H 4.683445 5.875085 6.284205 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339472 7.346271 9.049095 9.481730 10.915903 33 H 5.014370 6.461002 8.788469 8.612004 9.788734 34 H 2.959985 3.087636 4.335751 4.719756 6.058507 35 H 4.902219 5.340562 6.806812 6.389193 7.097594 36 H 1.084787 2.123878 4.473734 3.903869 4.933683 37 H 4.931776 3.482872 1.079503 2.208198 2.944522 38 H 6.307096 4.853333 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929258 6.142960 5.894766 4.629056 3.402271 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149891 6.478416 6.206916 7.348781 43 H 3.054079 4.067472 6.032201 6.075722 7.344298 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929673 13.252098 13.650153 12.783017 11.407892 33 H 11.075744 12.195948 12.177828 11.026696 9.779164 34 H 6.969119 8.247120 8.713376 8.012094 6.689600 35 H 8.171630 9.030383 8.948865 7.984213 7.003352 36 H 6.264247 7.322204 7.297135 6.197566 4.909166 37 H 2.913292 4.249065 5.290679 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628219 9.735044 9.742236 8.635572 7.371060 43 H 8.468425 9.671508 9.894818 8.958934 7.647844 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464785 4.164852 0.000000 34 H 10.104924 5.615479 6.075257 0.000000 35 H 10.069710 8.092425 6.992978 4.187331 0.000000 36 H 8.611035 6.910827 4.891514 3.968932 5.151656 37 H 6.630389 9.733332 9.761098 5.043113 7.621777 38 H 4.579740 11.774680 11.296380 6.846387 8.505928 39 H 2.672691 14.056937 13.177985 9.017497 9.920797 40 H 2.673503 13.263417 11.200767 8.633088 8.174219 41 H 4.595034 10.788730 8.889301 6.303736 6.365083 42 H 11.044039 5.197640 2.576499 4.785608 6.232285 43 H 11.248709 4.795001 3.549544 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628222 2.245092 0.000000 39 H 8.326092 4.696557 2.451927 0.000000 40 H 6.506349 6.336503 4.950084 4.296197 0.000000 41 H 4.089995 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481376 8.878860 10.711922 8.882056 43 H 3.188509 6.905883 8.533036 10.555692 9.373288 41 42 43 41 H 0.000000 42 H 6.532767 0.000000 43 H 6.992888 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193384 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8025030556 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000022 -0.000017 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3385 2701. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3230 324. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001100 0.000000009 -0.000000429 2 9 0.000000535 0.000001891 -0.000000388 3 9 0.000001200 -0.000000292 0.000000601 4 8 -0.000000519 -0.000000177 -0.000000278 5 1 -0.000000585 -0.000000054 -0.000000093 6 7 0.000000715 -0.000000408 0.000000112 7 7 0.000000028 -0.000000281 0.000000107 8 7 0.000000181 -0.000000708 0.000000251 9 7 -0.000000279 -0.000000149 0.000000041 10 7 -0.000000344 -0.000000233 -0.000000154 11 6 0.000000094 -0.000000323 0.000000308 12 6 0.000000730 -0.000000818 0.000000741 13 6 0.000000184 -0.000000894 0.000000279 14 6 0.000000067 -0.000000271 0.000000039 15 6 0.000000435 0.000000213 0.000000030 16 6 0.000000242 0.000000914 -0.000000141 17 6 0.000000750 0.000001432 -0.000000192 18 6 0.000001278 0.000001090 0.000000114 19 6 0.000001536 0.000000831 0.000000262 20 6 0.000001302 0.000000224 0.000000324 21 6 0.000000141 -0.000000320 0.000000193 22 6 -0.000000380 -0.000000149 -0.000000030 23 6 -0.000001143 0.000000253 -0.000000547 24 6 -0.000000671 0.000000030 -0.000000219 25 6 -0.000000607 0.000000011 -0.000000220 26 6 -0.000001055 0.000000118 -0.000000503 27 6 -0.000001031 0.000000149 -0.000000295 28 6 -0.000000513 -0.000000184 -0.000000131 29 6 -0.000000054 -0.000000219 0.000000136 30 6 -0.000000123 -0.000000364 -0.000000025 31 6 -0.000000440 -0.000000087 -0.000000031 32 1 -0.000000043 -0.000000004 -0.000000036 33 1 0.000001156 -0.000000902 0.000000696 34 1 -0.000000193 0.000000906 -0.000000365 35 1 0.000001588 0.000001601 0.000000089 36 1 0.000000410 -0.000000571 0.000000320 37 1 -0.000001604 0.000000322 -0.000000691 38 1 -0.000001511 0.000000249 -0.000000601 39 1 -0.000001384 0.000000196 -0.000000552 40 1 0.000000382 -0.000000426 0.000000263 41 1 0.000000262 -0.000000340 0.000000189 42 1 0.000000549 -0.000001052 0.000000528 43 1 -0.000000185 -0.000001213 0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000634 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 0.000000044 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 29 33 52 DE= 7.28D-12 DEPred=-2.30D-11 R=-3.17D-01 Trust test=-3.17D-01 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00079 0.00204 0.00243 0.00352 0.00608 Eigenvalues --- 0.01238 0.01469 0.01503 0.01547 0.01816 Eigenvalues --- 0.01877 0.01901 0.01935 0.02050 0.02090 Eigenvalues --- 0.02120 0.02166 0.02171 0.02203 0.02209 Eigenvalues --- 0.02219 0.02234 0.02241 0.02276 0.02367 Eigenvalues --- 0.02432 0.02501 0.02555 0.02576 0.02631 Eigenvalues --- 0.02785 0.03549 0.03847 0.05256 0.05619 Eigenvalues --- 0.05689 0.05892 0.06504 0.06547 0.07437 Eigenvalues --- 0.07873 0.08277 0.09196 0.10059 0.11816 Eigenvalues --- 0.12972 0.13155 0.15622 0.15770 0.15913 Eigenvalues --- 0.15972 0.15994 0.16000 0.16013 0.16110 Eigenvalues --- 0.16292 0.17697 0.19589 0.20250 0.20883 Eigenvalues --- 0.21991 0.22448 0.22818 0.22889 0.23844 Eigenvalues --- 0.23903 0.24255 0.24372 0.24466 0.24986 Eigenvalues --- 0.25250 0.25624 0.25859 0.26626 0.28233 Eigenvalues --- 0.29092 0.29850 0.30904 0.31893 0.32563 Eigenvalues --- 0.33205 0.34042 0.34413 0.34937 0.35023 Eigenvalues --- 0.35091 0.35305 0.35364 0.35424 0.35463 Eigenvalues --- 0.35482 0.35515 0.35642 0.35737 0.35877 Eigenvalues --- 0.36016 0.36238 0.36554 0.40073 0.42120 Eigenvalues --- 0.42758 0.43314 0.44013 0.46057 0.46281 Eigenvalues --- 0.46694 0.47562 0.48239 0.49204 0.49266 Eigenvalues --- 0.50681 0.51501 0.51715 0.52527 0.53272 Eigenvalues --- 0.54549 0.56283 0.56605 0.58864 0.60644 Eigenvalues --- 0.64875 0.66930 1.31138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.37474684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56255 0.43745 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 0.00000 2.04192 R17 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 0.00000 -0.00000 2.05107 R20 2.06533 0.00000 -0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 -0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 -0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 -0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 -0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 -0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 -0.00000 0.00000 0.00000 2.64046 R44 2.70984 -0.00000 -0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 -0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 -0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 0.00000 -0.00000 0.00000 0.00000 1.79565 A5 1.90722 0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 -0.00000 0.00000 0.00000 2.09478 A7 2.28106 -0.00000 0.00000 -0.00000 0.00000 2.28106 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 -0.00000 0.00000 1.99863 A10 2.15877 -0.00000 -0.00000 0.00000 -0.00000 2.15877 A11 2.12579 0.00000 0.00000 -0.00000 0.00000 2.12579 A12 1.92665 0.00000 -0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 -0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 -0.00000 0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 -0.00000 0.00000 -0.00000 1.90143 A18 1.95976 -0.00000 -0.00000 0.00000 -0.00000 1.95976 A19 1.87489 0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00068 D92 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D93 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D94 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D96 3.14156 0.00000 -0.00000 0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 -0.00000 0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 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 0.000017 0.000004 NO Predicted change in Energy=-4.064254D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704811 5.287709 7.303592 2 9 0 -1.133241 7.890924 3.766135 3 9 0 3.822572 9.715663 3.919576 4 8 0 3.136777 5.682795 4.877093 5 1 0 3.383857 5.429998 3.961541 6 7 0 5.344252 7.383679 0.976042 7 7 0 4.519324 5.987272 2.532659 8 7 0 5.005887 7.108942 3.116844 9 7 0 2.010130 7.549711 8.469477 10 7 0 -0.422607 9.362526 15.450274 11 6 0 4.742451 6.202950 1.250430 12 6 0 5.487717 7.927075 2.170920 13 6 0 4.928923 7.269571 4.559361 14 6 0 3.522458 6.995631 5.054911 15 6 0 2.376008 8.048007 4.911731 16 6 0 1.037590 7.525804 4.551425 17 6 0 0.081562 8.356561 4.102346 18 6 0 0.274775 9.788455 4.207902 19 6 0 1.550864 10.215978 4.186946 20 6 0 2.585938 9.400610 4.372440 21 6 0 3.025136 7.624238 6.286462 22 6 0 2.275308 6.935007 7.356408 23 6 0 1.066991 5.490195 8.883093 24 6 0 1.322295 6.746504 9.352209 25 6 0 0.939918 7.292740 10.667432 26 6 0 0.257109 6.517404 11.611074 27 6 0 -0.095507 7.044566 12.840458 28 6 0 0.233012 8.368269 13.148863 29 6 0 0.915262 9.152615 12.215213 30 6 0 1.262896 8.615107 10.987778 31 6 0 -0.129865 8.918744 14.422289 32 1 0 4.461223 5.483691 0.494691 33 1 0 5.921489 8.890508 2.393957 34 1 0 0.833435 6.470107 4.665991 35 1 0 -0.580741 10.406696 4.473351 36 1 0 3.628611 8.430199 6.690202 37 1 0 0.550513 4.677658 9.371314 38 1 0 -0.004259 5.489163 11.389762 39 1 0 -0.624267 6.436087 13.564819 40 1 0 1.169630 10.178653 12.454661 41 1 0 1.791191 9.216185 10.258708 42 1 0 5.264827 8.271458 4.807236 43 1 0 5.590746 6.540339 5.033381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229233 0.000000 3 F 5.961816 5.283304 0.000000 4 O 2.845086 4.933874 4.201330 0.000000 5 H 3.742827 5.147671 4.308265 0.981423 0.000000 6 N 7.594505 7.071056 4.051919 4.794178 4.071021 7 N 5.583250 6.090718 4.038552 2.738707 1.908283 8 N 5.634080 6.222698 2.973148 2.936996 2.482609 9 N 2.563037 5.667331 5.355174 4.202371 5.167378 10 N 9.354062 11.797870 12.292406 11.747417 12.725759 11 C 6.834157 6.610733 4.506626 4.000180 3.129433 12 C 6.900794 6.810514 3.004922 4.229313 3.723968 13 C 4.674770 6.145333 2.759837 2.414663 2.475610 14 C 3.358185 4.913047 2.962706 1.379821 1.914648 15 C 3.713591 3.694848 2.420329 2.484793 2.961856 16 C 3.609526 2.337200 3.598727 2.812352 3.200834 17 C 4.722369 1.343727 3.984434 4.133231 4.414720 18 C 5.646682 2.403808 3.560238 5.049288 5.359406 19 C 5.833097 3.575945 2.341465 4.851924 5.129939 20 C 5.126792 4.059441 1.354107 3.792130 4.070783 21 C 2.870049 4.869833 3.257623 2.401663 3.216928 22 C 1.744090 5.042028 4.683789 2.908120 3.875443 23 C 1.715412 6.065293 7.077026 4.513219 5.439960 24 C 2.543862 6.208348 6.676885 4.944743 5.919674 25 C 3.990067 7.230748 7.727471 6.398917 7.376424 26 C 4.707695 8.084720 9.060934 7.371266 8.335129 27 C 6.081495 9.172599 10.102883 8.701567 9.672021 28 C 6.769286 9.493688 9.994006 9.168740 10.147323 29 C 6.299595 8.784939 8.808351 8.415627 9.384825 30 C 4.983984 7.643170 7.597542 7.032095 8.000713 31 C 8.199165 10.752526 11.250059 10.594956 11.573455 32 H 7.348289 6.913403 5.481541 4.582494 3.630791 33 H 7.407095 7.256119 2.722839 4.920367 4.568591 34 H 3.018990 2.587716 4.475009 2.443319 2.843015 35 H 6.279972 2.671053 4.491476 6.024798 6.383378 36 H 3.735305 5.613931 3.060458 3.328287 4.062845 37 H 2.445412 6.676687 8.112294 5.281769 6.153008 38 H 4.433767 8.072345 9.397426 7.233150 8.164638 39 H 6.778373 9.919164 11.115786 9.496814 10.454675 40 H 7.123290 9.275096 8.949868 9.027842 9.979260 41 H 4.916615 7.243075 6.675371 6.577023 7.518385 42 H 5.273354 6.493379 2.225706 3.351813 3.511003 43 H 4.671556 6.974382 3.801274 2.604184 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203383 6.631974 6.149757 0.000000 10 N 15.705919 14.236566 13.662383 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436850 12 C 1.320452 2.198062 1.340252 7.204709 14.605948 13 C 3.609113 2.433020 1.453472 4.887415 12.313867 14 C 4.484048 2.893491 2.443258 3.775367 11.367907 15 C 4.974077 3.807941 3.319597 3.611055 10.982764 16 C 5.599187 4.308708 4.240186 4.037020 11.148571 17 C 6.198079 5.269837 5.174626 4.841716 11.403579 18 C 6.475142 5.938992 5.545595 5.117074 11.272031 19 C 5.720281 5.424977 4.768225 5.065568 11.466715 20 C 4.817865 4.332857 3.561519 4.532449 11.479164 21 C 5.799717 4.359277 3.772981 2.408598 9.944045 22 C 7.094278 5.403921 5.045812 1.298885 8.870303 23 C 9.187039 7.245254 7.168324 2.302650 7.767994 24 C 9.313555 7.569921 7.251206 1.377489 6.861097 25 C 10.645631 8.982814 8.577720 2.458129 5.386656 26 C 11.820886 10.043164 9.749500 3.742777 4.826613 27 C 13.056429 11.343072 10.980758 4.877947 3.505863 28 C 13.239024 11.693819 11.180682 5.071967 2.591308 29 C 12.209178 10.805577 10.182835 4.218836 3.507076 30 C 10.881578 9.433922 8.844779 2.834656 4.828398 31 C 14.598765 13.098542 12.548483 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594969 16.203908 33 H 2.148074 3.227087 2.129524 7.349041 14.523698 34 H 5.898966 4.286025 4.496368 4.125126 11.235858 35 H 7.515008 7.021984 6.627647 5.553737 11.027608 36 H 6.057248 4.903716 4.051111 2.561358 9.696415 37 H 10.039077 8.014597 8.054806 3.345516 7.736194 38 H 11.859229 9.957871 9.806448 4.102644 5.627230 39 H 13.964184 12.180580 11.887453 5.843177 3.487070 40 H 12.529886 11.279816 10.551532 4.847626 3.489266 41 H 10.106939 8.806840 8.110547 2.454877 5.645766 42 H 3.933511 3.308622 2.067830 4.952370 12.116583 43 H 4.151383 2.776228 2.082903 5.064227 12.354627 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612096 1.516165 0.000000 15 C 4.733858 4.148422 2.692118 1.562800 0.000000 16 C 5.135417 5.062752 3.899768 2.590203 1.481175 17 C 5.873276 5.756855 4.988719 3.820900 2.452508 18 C 6.446908 5.898203 5.303715 4.366318 2.817750 19 C 5.908786 4.980186 4.497920 3.874426 2.430283 20 C 4.962110 3.929162 3.172672 2.669600 1.471204 21 C 5.507345 4.805591 2.594816 1.469419 1.578237 22 C 6.626135 6.180053 3.870022 2.618386 2.688002 23 C 8.501445 8.398480 6.064268 4.790681 4.901800 24 C 8.810888 8.385428 6.021026 4.834206 4.745742 25 C 10.214051 9.657929 7.295288 6.185320 5.980041 26 C 11.294252 10.884069 8.492247 7.339923 7.191223 27 C 12.587412 12.074364 9.688761 8.585267 8.365405 28 C 12.907222 12.178745 9.850800 8.844017 8.517356 29 C 11.982252 11.103923 8.846885 7.919593 7.529594 30 C 10.617992 9.800994 7.521619 6.551887 6.203142 31 C 14.304296 13.514314 11.206625 10.236483 9.873617 32 H 1.080538 3.135850 4.464264 4.895187 5.516709 33 H 3.149724 1.079865 2.881251 4.052973 4.429383 34 H 5.197869 5.478182 4.174150 2.767360 2.220291 35 H 7.509666 6.948086 6.340769 5.367478 3.807618 36 H 5.982676 4.912568 2.752881 2.177942 2.208630 37 H 9.265400 9.315599 7.003097 5.730339 5.880440 38 H 11.218147 11.004193 8.611650 7.405235 7.360587 39 H 13.435036 13.015388 10.612769 9.482982 9.299240 40 H 12.413947 11.378524 9.215791 8.391884 7.930372 41 H 9.946789 8.985457 6.790966 5.916726 5.504255 42 H 4.147587 2.668041 1.085381 2.173689 2.899331 43 H 3.891550 3.182348 1.092924 2.117916 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349249 1.330643 0.000000 21 C 2.640148 3.737819 4.070471 3.646719 2.647994 22 C 3.122325 4.173997 4.696529 4.618991 3.883266 23 C 4.786221 5.660624 6.400004 6.679892 6.159914 24 C 4.871949 5.629633 6.067508 6.226511 5.782662 25 C 6.121225 6.705881 6.956762 7.135495 6.839549 26 C 7.173887 7.732678 8.093642 8.394697 8.132291 27 C 8.379950 8.837833 9.065708 9.362247 9.189583 28 C 8.676003 9.047792 9.053146 9.244822 9.144812 29 C 7.835503 8.194349 8.058010 8.123287 8.022577 30 C 6.531767 6.990820 6.951248 6.992642 6.791918 31 C 10.036792 10.337406 10.259329 10.453225 10.421480 32 H 5.687581 6.360031 7.060119 6.670642 5.822017 33 H 5.510859 6.108065 5.998507 4.906531 3.911586 34 H 1.081342 2.107538 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391353 4.388039 3.711109 2.720457 37 H 5.619654 6.443312 7.270289 7.651887 7.172028 38 H 7.210839 7.831715 8.375015 8.754528 8.441052 39 H 9.229871 9.681157 9.979906 10.342305 10.178096 40 H 8.337636 8.617718 8.304339 8.276584 8.242183 41 H 5.999865 6.446905 6.264125 6.158218 5.942541 42 H 4.300113 5.231668 5.249866 4.237857 2.939469 43 H 4.683444 5.875083 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623452 5.703780 4.229335 32 H 6.339471 7.346271 9.049096 9.481730 10.915902 33 H 5.014369 6.461002 8.788468 8.612005 9.788734 34 H 2.959983 3.087632 4.335750 4.719748 6.058495 35 H 4.902223 5.340567 6.806822 6.389195 7.097589 36 H 1.084787 2.123878 4.473733 3.903870 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228264 6.870286 5.066915 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402271 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761017 4.149891 6.478414 6.206917 7.348784 43 H 3.054079 4.067474 6.032200 6.075727 7.344307 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929673 13.252098 13.650151 12.783014 11.407889 33 H 11.075743 12.195948 12.177829 11.026698 9.779167 34 H 6.969116 8.247112 8.713361 8.012072 6.689579 35 H 8.171638 9.030385 8.948848 7.984182 7.003324 36 H 6.264247 7.322205 7.297138 6.197571 4.909171 37 H 2.913292 4.249065 5.290679 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628218 9.735045 9.742241 8.635581 7.371068 43 H 8.468427 9.671514 9.894831 8.958953 7.647862 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464786 4.164852 0.000000 34 H 10.104906 5.615479 6.075260 0.000000 35 H 10.069690 8.092411 6.992976 4.187331 0.000000 36 H 8.611039 6.910826 4.891513 3.968930 5.151661 37 H 6.630390 9.733334 9.761097 5.043113 7.621788 38 H 4.579740 11.774682 11.296378 6.846392 8.505951 39 H 2.672691 14.056938 13.177984 9.017494 9.920807 40 H 2.673503 13.263413 11.200770 8.633060 8.174173 41 H 4.595034 10.788726 8.889305 6.303708 6.365040 42 H 11.044045 5.197640 2.576499 4.785608 6.232285 43 H 11.248724 4.795001 3.549542 4.771993 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628220 2.245093 0.000000 39 H 8.326092 4.696558 2.451927 0.000000 40 H 6.506356 6.336503 4.950084 4.296197 0.000000 41 H 4.090002 4.788004 4.288778 4.949116 2.476871 42 H 2.499592 7.481374 8.878855 10.711921 8.882068 43 H 3.188511 6.905881 8.533032 10.555694 9.373313 41 42 43 41 H 0.000000 42 H 6.532779 0.000000 43 H 6.992911 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193389 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027685212 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000002 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3435 1154. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2759 1237. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001062 0.000000254 -0.000000446 2 9 0.000000481 0.000001914 -0.000000432 3 9 0.000001389 -0.000000227 0.000000516 4 8 -0.000000637 -0.000000092 0.000000016 5 1 -0.000000516 -0.000000122 -0.000000304 6 7 0.000000618 -0.000000532 0.000000524 7 7 -0.000000098 -0.000000557 0.000000034 8 7 0.000000278 -0.000000628 0.000000288 9 7 -0.000000163 -0.000000218 -0.000000109 10 7 -0.000000309 -0.000000222 -0.000000156 11 6 0.000000235 -0.000000162 0.000000097 12 6 0.000000795 -0.000000612 0.000000374 13 6 0.000000165 -0.000000926 0.000000454 14 6 0.000000091 -0.000000189 0.000000046 15 6 0.000000351 0.000000039 0.000000145 16 6 0.000000302 0.000000811 -0.000000162 17 6 0.000000838 0.000001458 -0.000000106 18 6 0.000001301 0.000001245 0.000000059 19 6 0.000001414 0.000000562 0.000000359 20 6 0.000001163 0.000000322 0.000000325 21 6 0.000000031 -0.000000305 0.000000173 22 6 -0.000000322 -0.000000079 -0.000000119 23 6 -0.000001254 0.000000123 -0.000000419 24 6 -0.000000695 -0.000000016 -0.000000250 25 6 -0.000000667 -0.000000051 -0.000000207 26 6 -0.000001162 0.000000114 -0.000000320 27 6 -0.000001010 0.000000166 -0.000000451 28 6 -0.000000479 -0.000000062 -0.000000091 29 6 -0.000000050 -0.000000411 0.000000134 30 6 -0.000000078 -0.000000119 0.000000099 31 6 -0.000000434 -0.000000189 -0.000000168 32 1 -0.000000031 -0.000000020 0.000000002 33 1 0.000001155 -0.000000943 0.000000673 34 1 -0.000000175 0.000000961 -0.000000354 35 1 0.000001584 0.000001603 0.000000078 36 1 0.000000410 -0.000000613 0.000000276 37 1 -0.000001620 0.000000307 -0.000000662 38 1 -0.000001555 0.000000252 -0.000000633 39 1 -0.000001426 0.000000192 -0.000000581 40 1 0.000000445 -0.000000432 0.000000267 41 1 0.000000300 -0.000000362 0.000000222 42 1 0.000000586 -0.000001033 0.000000512 43 1 -0.000000191 -0.000001201 0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000637 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 0.000000069 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 29 33 53 DE= -5.55D-11 DEPred=-4.06D-12 R= 1.37D+01 Trust test= 1.37D+01 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00110 0.00184 0.00287 0.00524 0.00730 Eigenvalues --- 0.01193 0.01506 0.01553 0.01587 0.01820 Eigenvalues --- 0.01861 0.01904 0.01926 0.02054 0.02090 Eigenvalues --- 0.02120 0.02162 0.02171 0.02197 0.02209 Eigenvalues --- 0.02218 0.02234 0.02243 0.02283 0.02383 Eigenvalues --- 0.02455 0.02502 0.02557 0.02576 0.02634 Eigenvalues --- 0.02746 0.03607 0.03829 0.05359 0.05596 Eigenvalues --- 0.05670 0.05884 0.06511 0.06532 0.07478 Eigenvalues --- 0.08010 0.08294 0.09179 0.10106 0.11379 Eigenvalues --- 0.12815 0.12968 0.15595 0.15766 0.15911 Eigenvalues --- 0.15955 0.15995 0.16001 0.16012 0.16079 Eigenvalues --- 0.16303 0.17728 0.19488 0.20374 0.20818 Eigenvalues --- 0.21930 0.22424 0.22682 0.22882 0.23785 Eigenvalues --- 0.23845 0.24192 0.24273 0.24503 0.24979 Eigenvalues --- 0.25198 0.25311 0.25859 0.26130 0.27906 Eigenvalues --- 0.28800 0.29824 0.30519 0.31773 0.32568 Eigenvalues --- 0.33205 0.33851 0.34359 0.34851 0.35018 Eigenvalues --- 0.35070 0.35282 0.35363 0.35418 0.35453 Eigenvalues --- 0.35481 0.35566 0.35626 0.35721 0.35884 Eigenvalues --- 0.36007 0.36207 0.36542 0.40210 0.42085 Eigenvalues --- 0.42752 0.43371 0.43484 0.46035 0.46157 Eigenvalues --- 0.46848 0.47852 0.48032 0.48769 0.49386 Eigenvalues --- 0.50819 0.51199 0.51522 0.52473 0.53396 Eigenvalues --- 0.54155 0.56263 0.56843 0.58807 0.60485 Eigenvalues --- 0.64813 0.66671 1.26406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.11399873D-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: 0.26648 0.73352 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 -0.00000 -0.00000 0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 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-0.00000 2.51455 R32 2.79147 -0.00000 -0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 -0.00000 0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 0.00000 0.00000 -0.00000 0.00000 2.64264 R39 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 0.00000 2.64239 R42 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 -0.00000 -0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 -0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 -0.00000 0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 -0.00000 0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 -0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 -0.00000 0.00000 1.79659 A4 1.79565 -0.00000 -0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 -0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 -0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 -0.00000 -0.00000 0.00000 0.00000 2.28106 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 0.00000 -0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15876 A11 2.12579 -0.00000 -0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 -0.00000 -0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 -0.00000 -0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 0.00000 -0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 0.00000 0.00000 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3.05693 0.00000 0.00000 0.00001 0.00001 3.05694 D55 -2.49214 -0.00000 0.00000 0.00000 0.00000 -2.49214 D56 0.50583 -0.00000 0.00000 0.00000 0.00000 0.50583 D57 1.22438 -0.00000 0.00000 0.00001 0.00001 1.22439 D58 -2.06083 -0.00000 0.00000 0.00001 0.00001 -2.06082 D59 -0.20589 -0.00000 0.00000 0.00000 0.00000 -0.20589 D60 -2.56108 -0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 -0.00000 -0.00000 -0.00001 -0.00001 2.31622 D62 -0.03896 -0.00000 -0.00000 -0.00000 -0.00001 -0.03897 D63 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02055 -0.00000 -0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 D67 -2.83982 0.00000 0.00000 0.00000 0.00000 -2.83982 D68 0.48938 0.00000 0.00000 0.00000 0.00000 0.48939 D69 0.49329 0.00000 -0.00000 0.00000 0.00000 0.49329 D70 -2.46069 0.00000 0.00000 0.00000 0.00000 -2.46068 D71 -0.26550 0.00000 0.00000 -0.00000 -0.00000 -0.26551 D72 2.67514 0.00000 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-0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 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 0.000018 0.000004 NO Predicted change in Energy=-2.579427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704797 5.287717 7.303583 2 9 0 -1.133245 7.890917 3.766143 3 9 0 3.822562 9.715669 3.919567 4 8 0 3.136785 5.682796 4.877097 5 1 0 3.383874 5.429993 3.961548 6 7 0 5.344242 7.383674 0.976041 7 7 0 4.519357 5.987256 2.532669 8 7 0 5.005891 7.108942 3.116845 9 7 0 2.010130 7.549713 8.469474 10 7 0 -0.422592 9.362520 15.450279 11 6 0 4.742474 6.202931 1.250438 12 6 0 5.487696 7.927082 2.170914 13 6 0 4.928926 7.269579 4.559362 14 6 0 3.522462 6.995634 5.054911 15 6 0 2.376009 8.048006 4.911726 16 6 0 1.037591 7.525799 4.551422 17 6 0 0.081558 8.356557 4.102353 18 6 0 0.274767 9.788450 4.207918 19 6 0 1.550855 10.215976 4.186955 20 6 0 2.585933 9.400612 4.372439 21 6 0 3.025136 7.624241 6.286460 22 6 0 2.275305 6.935011 7.356404 23 6 0 1.066977 5.490202 8.883083 24 6 0 1.322289 6.746508 9.352204 25 6 0 0.939915 7.292743 10.667429 26 6 0 0.257090 6.517411 11.611063 27 6 0 -0.095522 7.044572 12.840449 28 6 0 0.233018 8.368267 13.148864 29 6 0 0.915284 9.152608 12.215220 30 6 0 1.262913 8.615103 10.987784 31 6 0 -0.129855 8.918741 14.422292 32 1 0 4.461264 5.483661 0.494704 33 1 0 5.921442 8.890530 2.393942 34 1 0 0.833441 6.470101 4.665980 35 1 0 -0.580748 10.406689 4.473378 36 1 0 3.628608 8.430205 6.690199 37 1 0 0.550494 4.677666 9.371302 38 1 0 -0.004293 5.489176 11.389744 39 1 0 -0.624294 6.436096 13.564804 40 1 0 1.169667 10.178640 12.454676 41 1 0 1.791221 9.216177 10.258720 42 1 0 5.264822 8.271470 4.807231 43 1 0 5.590755 6.540355 5.033386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229208 0.000000 3 F 5.961817 5.283303 0.000000 4 O 2.845086 4.933881 4.201335 0.000000 5 H 3.742825 5.147689 4.308275 0.981423 0.000000 6 N 7.594497 7.071054 4.051920 4.794172 4.071015 7 N 5.583254 6.090755 4.038574 2.738712 1.908287 8 N 5.634080 6.222706 2.973156 2.936994 2.482606 9 N 2.563037 5.667323 5.355178 4.202369 5.167377 10 N 9.354062 11.797867 12.292411 11.747413 12.725757 11 C 6.834154 6.610760 4.506642 4.000179 3.129432 12 C 6.900787 6.810502 3.004913 4.229306 3.723962 13 C 4.674776 6.145337 2.759844 2.414664 2.475609 14 C 3.358186 4.913050 2.962711 1.379822 1.914649 15 C 3.713583 3.694848 2.420330 2.484793 2.961861 16 C 3.609511 2.337200 3.598727 2.812355 3.200843 17 C 4.722347 1.343728 3.984434 4.133236 4.414736 18 C 5.646657 2.403808 3.560238 5.049292 5.359421 19 C 5.833079 3.575944 2.341465 4.851927 5.129952 20 C 5.126784 4.059441 1.354106 3.792133 4.070793 21 C 2.870049 4.869830 3.257628 2.401661 3.216929 22 C 1.744089 5.042018 4.683793 2.908119 3.875442 23 C 1.715412 6.065269 7.077028 4.513217 5.439959 24 C 2.543862 6.208333 6.676888 4.944741 5.919672 25 C 3.990067 7.230736 7.727475 6.398915 7.376423 26 C 4.707695 8.084697 9.060936 7.371264 8.335127 27 C 6.081495 9.172579 10.102885 8.701565 9.672019 28 C 6.769286 9.493681 9.994010 9.168738 10.147321 29 C 6.299595 8.784943 8.808358 8.415624 9.384823 30 C 4.983984 7.643174 7.597548 7.032092 8.000712 31 C 8.199165 10.752521 11.250063 10.594953 11.573453 32 H 7.348288 6.913446 5.481562 4.582495 3.630792 33 H 7.407087 7.256086 2.722808 4.920358 4.568584 34 H 3.018981 2.587717 4.475007 2.443320 2.843019 35 H 6.279940 2.671056 4.491476 6.024799 6.383392 36 H 3.735307 5.613927 3.060464 3.328286 4.062845 37 H 2.445412 6.676658 8.112294 5.281768 6.153006 38 H 4.433767 8.072310 9.397426 7.233149 8.164636 39 H 6.778372 9.919137 11.115787 9.496812 10.454673 40 H 7.123290 9.275111 8.949876 9.027839 9.979258 41 H 4.916615 7.243090 6.675380 6.577020 7.518385 42 H 5.273361 6.493377 2.225707 3.351813 3.511002 43 H 4.671569 6.974389 3.801279 2.604189 2.692965 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631980 6.149757 0.000000 10 N 15.705915 14.236570 13.662381 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204702 14.605941 13 C 3.609113 2.433019 1.453472 4.887415 12.313863 14 C 4.484043 2.893498 2.443256 3.775367 11.367906 15 C 4.974069 3.807958 3.319596 3.611058 10.982769 16 C 5.599177 4.308732 4.240187 4.037021 11.148577 17 C 6.198078 5.269873 5.174634 4.841708 11.403576 18 C 6.475149 5.939031 5.545606 5.117059 11.272019 19 C 5.720288 5.425011 4.768236 5.065556 11.466706 20 C 4.817865 4.332884 3.561525 4.532447 11.479165 21 C 5.799713 4.359285 3.772981 2.408598 9.944045 22 C 7.094273 5.403927 5.045811 1.298885 8.870302 23 C 9.187032 7.245258 7.168325 2.302650 7.767993 24 C 9.313549 7.569925 7.251206 1.377489 6.861097 25 C 10.645627 8.982818 8.577719 2.458129 5.386656 26 C 11.820881 10.043168 9.749501 3.742777 4.826613 27 C 13.056424 11.343076 10.980758 4.877946 3.505863 28 C 13.239020 11.693824 11.180681 5.071967 2.591308 29 C 12.209175 10.805582 10.182832 4.218836 3.507076 30 C 10.881574 9.433927 8.844777 2.834655 4.828398 31 C 14.598761 13.098546 12.548482 6.472234 1.157321 32 H 2.149741 2.100067 3.132696 8.594975 16.203914 33 H 2.148073 3.227087 2.129525 7.349030 14.523687 34 H 5.898948 4.286039 4.496363 4.125134 11.235872 35 H 7.515017 7.022023 6.627658 5.553715 11.027586 36 H 6.057246 4.903723 4.051112 2.561358 9.696413 37 H 10.039069 8.014599 8.054806 3.345517 7.736195 38 H 11.859223 9.957875 9.806450 4.102644 5.627229 39 H 13.964178 12.180583 11.887454 5.843177 3.487070 40 H 12.529883 11.279821 10.551529 4.847625 3.489266 41 H 10.106936 8.806845 8.110544 2.454877 5.645766 42 H 3.933510 3.308623 2.067829 4.952371 12.116582 43 H 4.151386 2.776220 2.082903 5.064226 12.354619 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073184 3.612088 1.516165 0.000000 15 C 4.733866 4.148406 2.692117 1.562799 0.000000 16 C 5.135429 5.062734 3.899769 2.590204 1.481175 17 C 5.873301 5.756843 4.988723 3.820903 2.452508 18 C 6.446941 5.898195 5.303718 4.366319 2.817749 19 C 5.908815 4.980179 4.497923 3.874427 2.430281 20 C 4.962128 3.929151 3.172673 2.669601 1.471204 21 C 5.507349 4.805584 2.594816 1.469419 1.578238 22 C 6.626137 6.180046 3.870024 2.618386 2.688001 23 C 8.501444 8.398474 6.064273 4.790683 4.901796 24 C 8.810889 8.385422 6.021027 4.834207 4.745742 25 C 10.214052 9.657922 7.295288 6.185320 5.980042 26 C 11.294252 10.884063 8.492249 7.339924 7.191221 27 C 12.587412 12.074358 9.688762 8.585267 8.365405 28 C 12.907223 12.178738 9.850798 8.844017 8.517360 29 C 11.982255 11.103916 8.846880 7.919592 7.529601 30 C 10.617995 9.800987 7.521615 6.551887 6.203149 31 C 14.304298 13.514308 11.206623 10.236483 9.873621 32 H 1.080538 3.135850 4.464264 4.895191 5.516723 33 H 3.149723 1.079865 2.881252 4.052961 4.429354 34 H 5.197869 5.478160 4.174150 2.767361 2.220291 35 H 7.509701 6.948079 6.340769 5.367476 3.807617 36 H 5.982680 4.912564 2.752880 2.177941 2.208630 37 H 9.265396 9.315592 7.003102 5.730340 5.880435 38 H 11.218145 11.004188 8.611655 7.405237 7.360582 39 H 13.435035 13.015383 10.612772 9.482982 9.299238 40 H 12.413951 11.378517 9.215783 8.391883 7.930382 41 H 9.946793 8.985449 6.790959 5.916725 5.504266 42 H 4.147587 2.668040 1.085381 2.173688 2.899327 43 H 3.891546 3.182354 1.092924 2.117918 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737815 4.070463 3.646713 2.647994 22 C 3.122322 4.173987 4.696513 4.618979 3.883263 23 C 4.786211 5.660603 6.399977 6.679873 6.159907 24 C 4.871946 5.629618 6.067487 6.226495 5.782658 25 C 6.121225 6.705870 6.956742 7.135480 6.839546 26 C 7.173881 7.732657 8.093613 8.394676 8.132284 27 C 8.379947 8.837816 9.065682 9.362229 9.189578 28 C 8.676007 9.047786 9.053131 9.244811 9.144812 29 C 7.835514 8.194352 8.058005 8.123284 8.022581 30 C 6.531777 6.990822 6.951241 6.992637 6.791922 31 C 10.036797 10.337402 10.259315 10.453216 10.421481 32 H 5.687602 6.360070 7.060165 6.670683 5.822044 33 H 5.510826 6.108032 5.998476 4.906500 3.911554 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305244 2.186172 1.088390 2.159199 3.324192 36 H 3.479323 4.391347 4.388029 3.711100 2.720455 37 H 5.619642 6.443288 7.270259 7.651866 7.172020 38 H 7.210826 7.831686 8.374978 8.754501 8.441042 39 H 9.229863 9.681134 9.979875 10.342282 10.178089 40 H 8.337652 8.617730 8.304343 8.276588 8.242191 41 H 5.999882 6.446917 6.264130 6.158222 5.942549 42 H 4.300110 5.231665 5.249863 4.237853 2.939464 43 H 4.683448 5.875088 6.284206 5.526973 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511396 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339478 7.346275 9.049096 9.481733 10.915906 33 H 5.014357 6.460991 8.788460 8.611995 9.788724 34 H 2.959986 3.087636 4.335747 4.719753 6.058503 35 H 4.902211 5.340545 6.806786 6.389164 7.097559 36 H 1.084787 2.123879 4.473736 3.903871 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307096 4.853333 2.725980 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402270 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149894 6.478421 6.206920 7.348786 43 H 3.054080 4.067477 6.032210 6.075730 7.344307 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252100 13.650157 12.783022 11.407896 33 H 11.075735 12.195939 12.177819 11.026687 9.779155 34 H 6.969117 8.247117 8.713372 8.012089 6.689595 35 H 8.171597 9.030347 8.948823 7.984169 7.003310 36 H 6.264249 7.322206 7.297137 6.197568 4.909168 37 H 2.913293 4.249066 5.290680 5.314701 4.315549 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628223 9.735049 9.742241 8.635578 7.371065 43 H 8.468432 9.671516 9.894826 8.958942 7.647852 31 32 33 34 35 31 C 0.000000 32 H 15.061734 0.000000 33 H 13.464776 4.164851 0.000000 34 H 10.104919 5.615488 6.075228 0.000000 35 H 10.069667 8.092461 6.992944 4.187332 0.000000 36 H 8.611037 6.910832 4.891504 3.968933 5.151646 37 H 6.630391 9.733331 9.761089 5.043108 7.621749 38 H 4.579741 11.774682 11.296371 6.846387 8.505901 39 H 2.672691 14.056939 13.177976 9.017495 9.920762 40 H 2.673502 13.263422 11.200757 8.633082 8.174172 41 H 4.595033 10.788735 8.889292 6.303730 6.365040 42 H 11.044044 5.197641 2.576499 4.785605 6.232279 43 H 11.248718 4.794995 3.549555 4.771997 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544785 0.000000 38 H 6.628223 2.245094 0.000000 39 H 8.326093 4.696558 2.451926 0.000000 40 H 6.506351 6.336504 4.950084 4.296198 0.000000 41 H 4.089998 4.788005 4.288779 4.949116 2.476871 42 H 2.499593 7.481381 8.878864 10.711927 8.882062 43 H 3.188508 6.905893 8.533043 10.555700 9.373296 41 42 43 41 H 0.000000 42 H 6.532772 0.000000 43 H 6.992896 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193388 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029755190 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000005 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1162 226. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001019 0.000000010 -0.000000320 2 9 0.000000692 0.000002022 -0.000000343 3 9 0.000001539 -0.000000287 0.000000501 4 8 -0.000000478 -0.000000047 -0.000000614 5 1 -0.000000578 -0.000000037 0.000000074 6 7 0.000000882 -0.000000374 0.000000550 7 7 -0.000000486 -0.000000228 0.000000146 8 7 0.000000610 -0.000000718 0.000000400 9 7 -0.000000277 -0.000000076 0.000000108 10 7 -0.000000589 0.000000182 0.000000653 11 6 0.000000164 -0.000000318 0.000000075 12 6 0.000000735 -0.000000729 0.000000219 13 6 0.000000126 -0.000000633 0.000000122 14 6 -0.000000276 -0.000000595 0.000000259 15 6 0.000000704 0.000000429 0.000000209 16 6 0.000000266 0.000000916 -0.000000165 17 6 0.000000575 0.000000838 -0.000000240 18 6 0.000001529 0.000001732 0.000000096 19 6 0.000001561 0.000000589 0.000000328 20 6 0.000000759 -0.000000032 0.000000426 21 6 0.000000073 -0.000000070 -0.000000129 22 6 -0.000000296 -0.000000215 -0.000000073 23 6 -0.000001155 0.000000194 -0.000000540 24 6 -0.000000667 -0.000000022 -0.000000242 25 6 -0.000000587 -0.000000083 -0.000000235 26 6 -0.000001056 0.000000085 -0.000000509 27 6 -0.000001089 -0.000000048 -0.000000248 28 6 -0.000000477 -0.000000075 -0.000000185 29 6 -0.000000003 -0.000000114 0.000000013 30 6 -0.000000098 -0.000000289 0.000000012 31 6 -0.000000248 -0.000000552 -0.000000734 32 1 -0.000000155 -0.000000040 0.000000001 33 1 0.000001258 -0.000001070 0.000000801 34 1 -0.000000208 0.000000953 -0.000000345 35 1 0.000001492 0.000001483 -0.000000008 36 1 0.000000315 -0.000000627 0.000000466 37 1 -0.000001578 0.000000393 -0.000000651 38 1 -0.000001482 0.000000297 -0.000000598 39 1 -0.000001340 0.000000216 -0.000000522 40 1 0.000000318 -0.000000426 0.000000259 41 1 0.000000208 -0.000000367 0.000000170 42 1 0.000000634 -0.000001011 0.000000531 43 1 -0.000000297 -0.000001256 0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 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 0.000000840 RMS 0.000000137 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 29 30 33 54 DE= 5.28D-11 DEPred=-2.58D-11 R=-2.05D+00 Trust test=-2.05D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00110 0.00120 0.00215 0.00470 0.00814 Eigenvalues --- 0.01248 0.01506 0.01555 0.01628 0.01818 Eigenvalues --- 0.01871 0.01925 0.02021 0.02041 0.02113 Eigenvalues --- 0.02120 0.02166 0.02171 0.02204 0.02210 Eigenvalues --- 0.02220 0.02234 0.02243 0.02277 0.02426 Eigenvalues --- 0.02461 0.02524 0.02560 0.02611 0.02625 Eigenvalues --- 0.02844 0.03746 0.04123 0.05193 0.05545 Eigenvalues --- 0.05685 0.05869 0.06511 0.06586 0.07401 Eigenvalues --- 0.07915 0.08106 0.09124 0.09922 0.11945 Eigenvalues --- 0.12999 0.13165 0.15644 0.15770 0.15907 Eigenvalues --- 0.15957 0.15988 0.15999 0.16012 0.16092 Eigenvalues --- 0.16316 0.17608 0.19829 0.20165 0.20847 Eigenvalues --- 0.21992 0.22394 0.22857 0.22926 0.23769 Eigenvalues --- 0.23892 0.24293 0.24312 0.24490 0.25004 Eigenvalues --- 0.25120 0.25452 0.25881 0.26520 0.28025 Eigenvalues --- 0.28631 0.29802 0.30808 0.31865 0.32577 Eigenvalues --- 0.33201 0.33948 0.34363 0.34933 0.35011 Eigenvalues --- 0.35094 0.35294 0.35353 0.35420 0.35463 Eigenvalues --- 0.35490 0.35588 0.35653 0.35735 0.35895 Eigenvalues --- 0.36016 0.36233 0.36655 0.40029 0.42082 Eigenvalues --- 0.42754 0.42931 0.44030 0.46064 0.46304 Eigenvalues --- 0.46803 0.47803 0.48316 0.48925 0.49341 Eigenvalues --- 0.50661 0.51215 0.51551 0.52424 0.53340 Eigenvalues --- 0.54536 0.56266 0.56808 0.58829 0.60479 Eigenvalues --- 0.64979 0.67037 1.24302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.10398786D-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: 0.54100 0.45900 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 3.29585 0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 0.00000 -0.00000 2.60749 R7 2.55747 0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 -0.00000 0.00000 2.18702 R16 2.04192 0.00000 -0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 -0.00000 0.00000 0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 -0.00000 0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 0.00000 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A3 1.79659 -0.00000 -0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 0.00000 -0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 0.00000 -0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 -0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 -0.00000 -0.00000 -0.00000 -0.00000 1.99863 A10 2.15876 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 -0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 -0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 0.00000 -0.00000 -0.00000 -0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 -0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 -0.00000 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-0.00000 0.00068 D92 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13983 D93 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D94 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D105 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.770996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704779 5.287722 7.303582 2 9 0 -1.133243 7.890908 3.766097 3 9 0 3.822560 9.715664 3.919567 4 8 0 3.136775 5.682799 4.877098 5 1 0 3.383862 5.429999 3.961548 6 7 0 5.344277 7.383675 0.976057 7 7 0 4.519336 5.987273 2.532671 8 7 0 5.005895 7.108945 3.116857 9 7 0 2.010118 7.549716 8.469475 10 7 0 -0.422561 9.362510 15.450298 11 6 0 4.742474 6.202947 1.250443 12 6 0 5.487732 7.927075 2.170934 13 6 0 4.928917 7.269580 4.559373 14 6 0 3.522450 6.995637 5.054913 15 6 0 2.375997 8.048007 4.911720 16 6 0 1.037583 7.525797 4.551404 17 6 0 0.081555 8.356551 4.102318 18 6 0 0.274762 9.788446 4.207874 19 6 0 1.550849 10.215972 4.186926 20 6 0 2.585926 9.400610 4.372427 21 6 0 3.025116 7.624246 6.286457 22 6 0 2.275287 6.935016 7.356402 23 6 0 1.066966 5.490205 8.883085 24 6 0 1.322281 6.746510 9.352207 25 6 0 0.939915 7.292742 10.667435 26 6 0 0.257101 6.517408 11.611075 27 6 0 -0.095502 7.044566 12.840465 28 6 0 0.233035 8.368263 13.148877 29 6 0 0.915288 9.152607 12.215228 30 6 0 1.262910 8.615104 10.987788 31 6 0 -0.129830 8.918733 14.422308 32 1 0 4.461253 5.483686 0.494705 33 1 0 5.921503 8.890509 2.393971 34 1 0 0.833432 6.470100 4.665967 35 1 0 -0.580758 10.406684 4.473316 36 1 0 3.628584 8.430213 6.690199 37 1 0 0.550485 4.677669 9.371306 38 1 0 -0.004279 5.489172 11.389757 39 1 0 -0.624265 6.436088 13.564824 40 1 0 1.169669 10.178640 12.454682 41 1 0 1.791209 9.216181 10.258719 42 1 0 5.264816 8.271469 4.807246 43 1 0 5.590740 6.540353 5.033401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229221 0.000000 3 F 5.961814 5.283302 0.000000 4 O 2.845087 4.933876 4.201330 0.000000 5 H 3.742827 5.147671 4.308265 0.981423 0.000000 6 N 7.594507 7.071059 4.051919 4.794181 4.071024 7 N 5.583251 6.090716 4.038549 2.738708 1.908284 8 N 5.634083 6.222700 2.973148 2.936997 2.482611 9 N 2.563037 5.667354 5.355179 4.202369 5.167376 10 N 9.354062 11.797935 12.292418 11.747413 12.725757 11 C 6.834158 6.610733 4.506623 4.000182 3.129436 12 C 6.900797 6.810519 3.004924 4.229315 3.723971 13 C 4.674774 6.145334 2.759839 2.414663 2.475611 14 C 3.358186 4.913048 2.962706 1.379822 1.914648 15 C 3.713585 3.694848 2.420329 2.484792 2.961855 16 C 3.609517 2.337200 3.598726 2.812353 3.200832 17 C 4.722357 1.343727 3.984433 4.133232 4.414720 18 C 5.646669 2.403808 3.560237 5.049289 5.359407 19 C 5.833086 3.575944 2.341465 4.851924 5.129939 20 C 5.126786 4.059440 1.354107 3.792130 4.070783 21 C 2.870049 4.869834 3.257624 2.401662 3.216928 22 C 1.744089 5.042034 4.683791 2.908119 3.875442 23 C 1.715412 6.065300 7.077028 4.513218 5.439960 24 C 2.543862 6.208372 6.676889 4.944742 5.919672 25 C 3.990067 7.230786 7.727478 6.398915 7.376422 26 C 4.707695 8.084754 9.060940 7.371264 8.335127 27 C 6.081495 9.172642 10.102890 8.701565 9.672019 28 C 6.769287 9.493743 9.994015 9.168737 10.147321 29 C 6.299595 8.784998 8.808363 8.415623 9.384822 30 C 4.983984 7.643222 7.597552 7.032092 8.000711 31 C 8.199165 10.752586 11.250069 10.594952 11.573452 32 H 7.348290 6.913401 5.481537 4.582495 3.630793 33 H 7.407099 7.256127 2.722845 4.920370 4.568594 34 H 3.018985 2.587716 4.475007 2.443319 2.843010 35 H 6.279957 2.671054 4.491476 6.024798 6.383378 36 H 3.735307 5.613931 3.060460 3.328287 4.062845 37 H 2.445412 6.676692 8.112295 5.281769 6.153008 38 H 4.433767 8.072366 9.397429 7.233149 8.164637 39 H 6.778373 9.919204 11.115793 9.496812 10.454673 40 H 7.123290 9.275162 8.949881 9.027839 9.979257 41 H 4.916615 7.243129 6.675382 6.577019 7.518383 42 H 5.273358 6.493380 2.225708 3.351813 3.511004 43 H 4.671563 6.974383 3.801275 2.604184 2.692966 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203383 6.631972 6.149754 0.000000 10 N 15.705918 14.236561 13.662374 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436850 12 C 1.320452 2.198062 1.340252 7.204708 14.605943 13 C 3.609113 2.433020 1.453472 4.887409 12.313851 14 C 4.484049 2.893490 2.443258 3.775365 11.367904 15 C 4.974079 3.807939 3.319598 3.611064 10.982782 16 C 5.599189 4.308706 4.240187 4.037038 11.148607 17 C 6.198083 5.269836 5.174628 4.841735 11.403629 18 C 6.475148 5.938992 5.545599 5.117091 11.272080 19 C 5.720287 5.424977 4.768229 5.065578 11.466748 20 C 4.817868 4.332856 3.561521 4.532457 11.479185 21 C 5.799718 4.359276 3.772981 2.408597 9.944044 22 C 7.094279 5.403920 5.045812 1.298885 8.870303 23 C 9.187041 7.245254 7.168324 2.302650 7.767993 24 C 9.313556 7.569919 7.251204 1.377489 6.861097 25 C 10.645632 8.982811 8.577716 2.458129 5.386656 26 C 11.820887 10.043162 9.749497 3.742777 4.826613 27 C 13.056430 11.343069 10.980753 4.877947 3.505862 28 C 13.239024 11.693816 11.180675 5.071967 2.591308 29 C 12.209178 10.805573 10.182827 4.218836 3.507076 30 C 10.881578 9.433918 8.844773 2.834655 4.828398 31 C 14.598764 13.098537 12.548475 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203910 33 H 2.148074 3.227087 2.129524 7.349041 14.523691 34 H 5.898965 4.286020 4.496367 4.125146 11.235896 35 H 7.515015 7.021984 6.627651 5.553754 11.027668 36 H 6.057249 4.903716 4.051112 2.561353 9.696406 37 H 10.039079 8.014597 8.054807 3.345516 7.736194 38 H 11.859231 9.957870 9.806447 4.102644 5.627229 39 H 13.964185 12.180577 11.887449 5.843177 3.487069 40 H 12.529885 11.279811 10.551523 4.847625 3.489266 41 H 10.106938 8.806835 8.110540 2.454877 5.645767 42 H 3.933510 3.308622 2.067830 4.952363 12.116566 43 H 4.151383 2.776230 2.082903 5.064215 12.354599 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612097 1.516165 0.000000 15 C 4.733858 4.148425 2.692118 1.562799 0.000000 16 C 5.135416 5.062755 3.899768 2.590203 1.481176 17 C 5.873276 5.756861 4.988720 3.820901 2.452508 18 C 6.446911 5.898210 5.303716 4.366318 2.817750 19 C 5.908788 4.980193 4.497921 3.874425 2.430282 20 C 4.962109 3.929167 3.172672 2.669599 1.471204 21 C 5.507345 4.805592 2.594816 1.469419 1.578237 22 C 6.626136 6.180054 3.870020 2.618385 2.688004 23 C 8.501447 8.398481 6.064267 4.790682 4.901801 24 C 8.810889 8.385428 6.021020 4.834205 4.745749 25 C 10.214052 9.657927 7.295279 6.185318 5.980051 26 C 11.294253 10.884067 8.492239 7.339922 7.191231 27 C 12.587412 12.074362 9.688751 8.585266 8.365417 28 C 12.907221 12.178741 9.850787 8.844015 8.517371 29 C 11.982251 11.103919 8.846871 7.919591 7.529611 30 C 10.617992 9.800991 7.521606 6.551885 6.203158 31 C 14.304296 13.514310 11.206611 10.236481 9.873633 32 H 1.080538 3.135850 4.464264 4.895186 5.516707 33 H 3.149724 1.079865 2.881250 4.052975 4.429388 34 H 5.197864 5.478182 4.174150 2.767361 2.220291 35 H 7.509669 6.948093 6.340769 5.367477 3.807618 36 H 5.982676 4.912569 2.752881 2.177942 2.208629 37 H 9.265401 9.315600 7.003097 5.730340 5.880440 38 H 11.218148 11.004193 8.611645 7.405235 7.360593 39 H 13.435037 13.015386 10.612760 9.482980 9.299251 40 H 12.413946 11.378519 9.215774 8.391881 7.930391 41 H 9.946788 8.985452 6.790951 5.916723 5.504272 42 H 4.147586 2.668041 1.085381 2.173689 2.899331 43 H 3.891551 3.182347 1.092924 2.117916 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412362 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640149 3.737819 4.070469 3.646716 2.647993 22 C 3.122331 4.174002 4.696530 4.618990 3.883267 23 C 4.786226 5.660628 6.400005 6.679890 6.159914 24 C 4.871966 5.629651 6.067523 6.226519 5.782668 25 C 6.121249 6.705911 6.956788 7.135511 6.839560 26 C 7.173908 7.732703 8.093663 8.394710 8.132300 27 C 8.379976 8.837865 9.065738 9.362266 9.189595 28 C 8.676035 9.047835 9.053187 9.244849 9.144830 29 C 7.835538 8.194396 8.058057 8.123319 8.022597 30 C 6.531799 6.990862 6.951288 6.992669 6.791936 31 C 10.036826 10.337453 10.259375 10.453256 10.421500 32 H 5.687578 6.360030 7.060120 6.670643 5.822016 33 H 5.510864 6.108073 5.998518 4.906542 3.911593 34 H 1.081342 2.107538 3.396083 3.843921 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479324 4.391351 4.388036 3.711104 2.720455 37 H 5.619658 6.443315 7.270288 7.651884 7.172027 38 H 7.210852 7.831731 8.375027 8.754533 8.441057 39 H 9.229894 9.681187 9.979933 10.342322 10.178108 40 H 8.337675 8.617772 8.304394 8.276623 8.242206 41 H 5.999900 6.446950 6.264171 6.158249 5.942561 42 H 4.300113 5.231668 5.249867 4.237857 2.939469 43 H 4.683445 5.875084 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863221 3.588053 2.539525 1.474584 0.000000 26 C 6.102339 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269806 2.795349 29 C 6.475923 5.511397 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339471 7.346271 9.049097 9.481731 10.915904 33 H 5.014372 6.461003 8.788470 8.612004 9.788732 34 H 2.959987 3.087642 4.335760 4.719769 6.058522 35 H 4.902221 5.340567 6.806821 6.389210 7.097618 36 H 1.084787 2.123877 4.473733 3.903866 4.933679 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870286 5.066915 4.650972 3.402261 40 H 6.929257 6.142959 5.894766 4.629056 3.402271 41 H 4.453723 3.723102 4.037299 2.672251 2.142747 42 H 2.761017 4.149890 6.478413 6.206911 7.348774 43 H 3.054079 4.067471 6.032198 6.075716 7.344290 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929676 13.252100 13.650154 12.783016 11.407891 33 H 11.075741 12.195945 12.177824 11.026693 9.779162 34 H 6.969140 8.247141 8.713395 8.012108 6.689612 35 H 8.171663 9.030420 8.948897 7.984238 7.003372 36 H 6.264243 7.322199 7.297131 6.197562 4.909162 37 H 2.913293 4.249066 5.290680 5.314700 4.315548 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386107 3.865358 3.391147 2.144575 1.082559 42 H 8.628210 9.735034 9.742227 8.635565 7.371053 43 H 8.468413 9.671495 9.894807 8.958926 7.647838 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464780 4.164852 0.000000 34 H 10.104943 5.615473 6.075263 0.000000 35 H 10.069745 8.092413 6.992987 4.187331 0.000000 36 H 8.611030 6.910825 4.891515 3.968933 5.151657 37 H 6.630390 9.733336 9.761099 5.043122 7.621786 38 H 4.579740 11.774684 11.296378 6.846410 8.505963 39 H 2.672690 14.056941 13.177982 9.017521 9.920838 40 H 2.673502 13.263415 11.200764 8.633099 8.174240 41 H 4.595034 10.788727 8.889300 6.303743 6.365093 42 H 11.044029 5.197640 2.576498 4.785609 6.232286 43 H 11.248697 4.795003 3.549539 4.771993 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544782 0.000000 38 H 6.628218 2.245094 0.000000 39 H 8.326087 4.696559 2.451927 0.000000 40 H 6.506345 6.336503 4.950084 4.296197 0.000000 41 H 4.089992 4.788004 4.288778 4.949116 2.476872 42 H 2.499593 7.481373 8.878851 10.711912 8.882050 43 H 3.188512 6.905879 8.533023 10.555677 9.373282 41 42 43 41 H 0.000000 42 H 6.532762 0.000000 43 H 6.992885 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193378 0.0637133 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8020987037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000009 0.000004 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 955. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1941 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 955. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2474 2417. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001040 0.000000167 -0.000000395 2 9 0.000000615 0.000001960 -0.000000385 3 9 0.000001292 -0.000000276 0.000000593 4 8 -0.000000608 -0.000000130 -0.000000124 5 1 -0.000000544 -0.000000094 -0.000000235 6 7 0.000000598 -0.000000482 0.000000344 7 7 -0.000000002 -0.000000392 0.000000076 8 7 0.000000128 -0.000000672 0.000000289 9 7 -0.000000206 -0.000000185 -0.000000116 10 7 -0.000000462 0.000000032 0.000000302 11 6 0.000000175 -0.000000301 0.000000181 12 6 0.000000816 -0.000000665 0.000000560 13 6 0.000000346 -0.000000905 0.000000334 14 6 0.000000093 -0.000000337 0.000000058 15 6 0.000000458 0.000000280 0.000000069 16 6 0.000000347 0.000000812 -0.000000135 17 6 0.000000570 0.000001569 -0.000000203 18 6 0.000001215 0.000000967 0.000000134 19 6 0.000001587 0.000000737 0.000000285 20 6 0.000001185 0.000000266 0.000000276 21 6 0.000000124 -0.000000314 0.000000137 22 6 -0.000000369 -0.000000009 -0.000000051 23 6 -0.000001245 0.000000091 -0.000000411 24 6 -0.000000715 -0.000000052 -0.000000226 25 6 -0.000000670 -0.000000083 -0.000000218 26 6 -0.000001105 0.000000049 -0.000000323 27 6 -0.000001047 -0.000000039 -0.000000482 28 6 -0.000000440 -0.000000067 -0.000000222 29 6 0.000000026 -0.000000301 -0.000000039 30 6 -0.000000105 -0.000000053 0.000000069 31 6 -0.000000378 -0.000000370 -0.000000380 32 1 -0.000000042 0.000000006 -0.000000000 33 1 0.000001142 -0.000000908 0.000000669 34 1 -0.000000185 0.000000912 -0.000000315 35 1 0.000001577 0.000001606 0.000000090 36 1 0.000000446 -0.000000647 0.000000276 37 1 -0.000001629 0.000000340 -0.000000679 38 1 -0.000001519 0.000000278 -0.000000587 39 1 -0.000001420 0.000000171 -0.000000564 40 1 0.000000418 -0.000000386 0.000000257 41 1 0.000000265 -0.000000357 0.000000259 42 1 0.000000575 -0.000001067 0.000000515 43 1 -0.000000266 -0.000001149 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000062 Search for a local minimum. Step number 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 29 30 33 55 DE= -2.82D-11 DEPred=-3.77D-11 R= 7.48D-01 Trust test= 7.48D-01 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00068 0.00201 0.00252 0.00408 0.00791 Eigenvalues --- 0.01177 0.01484 0.01565 0.01623 0.01819 Eigenvalues --- 0.01873 0.01936 0.02030 0.02070 0.02119 Eigenvalues --- 0.02124 0.02167 0.02170 0.02180 0.02210 Eigenvalues --- 0.02219 0.02234 0.02251 0.02260 0.02361 Eigenvalues --- 0.02428 0.02542 0.02555 0.02617 0.02635 Eigenvalues --- 0.02816 0.03533 0.03928 0.05183 0.05611 Eigenvalues --- 0.05674 0.05830 0.06498 0.06552 0.07411 Eigenvalues --- 0.07908 0.08179 0.09166 0.10057 0.11520 Eigenvalues --- 0.12953 0.13252 0.15557 0.15769 0.15895 Eigenvalues --- 0.15972 0.15988 0.16000 0.16014 0.16110 Eigenvalues --- 0.16317 0.17697 0.19605 0.19916 0.20872 Eigenvalues --- 0.21988 0.22478 0.22769 0.22881 0.23772 Eigenvalues --- 0.23920 0.24253 0.24344 0.24509 0.24987 Eigenvalues --- 0.25225 0.25618 0.25844 0.26465 0.28200 Eigenvalues --- 0.28995 0.29852 0.30875 0.31853 0.32577 Eigenvalues --- 0.33126 0.34058 0.34381 0.34892 0.34974 Eigenvalues --- 0.35064 0.35303 0.35306 0.35368 0.35466 Eigenvalues --- 0.35479 0.35504 0.35639 0.35742 0.35877 Eigenvalues --- 0.36021 0.36232 0.36530 0.40095 0.42129 Eigenvalues --- 0.42577 0.42762 0.43837 0.46076 0.46277 Eigenvalues --- 0.46686 0.47630 0.48216 0.48841 0.49246 Eigenvalues --- 0.50444 0.51495 0.51580 0.52441 0.53057 Eigenvalues --- 0.54381 0.56237 0.56377 0.58827 0.60487 Eigenvalues --- 0.64822 0.67081 1.30460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.32543128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.07578 -0.07578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 -0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60749 0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 -0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 -0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 -0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 -0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 0.00000 -0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 -0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 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0.00001 0.00001 3.05694 D55 -2.49214 -0.00000 -0.00000 0.00000 0.00000 -2.49213 D56 0.50583 -0.00000 -0.00000 0.00000 0.00000 0.50584 D57 1.22439 0.00000 -0.00000 0.00001 0.00001 1.22440 D58 -2.06083 0.00000 -0.00000 0.00001 0.00001 -2.06082 D59 -0.20589 -0.00000 0.00000 0.00000 0.00000 -0.20588 D60 -2.56108 0.00000 -0.00000 0.00000 0.00000 -2.56108 D61 2.31623 -0.00000 0.00000 -0.00001 -0.00001 2.31622 D62 -0.03896 -0.00000 0.00000 -0.00001 -0.00001 -0.03897 D63 3.13520 0.00000 -0.00000 0.00000 0.00000 3.13520 D64 -0.20196 0.00000 -0.00000 0.00000 0.00000 -0.20196 D65 -0.02054 -0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 D67 -2.83982 0.00000 -0.00000 0.00000 0.00000 -2.83982 D68 0.48939 0.00000 -0.00000 0.00000 0.00000 0.48939 D69 0.49329 0.00000 -0.00000 0.00000 0.00000 0.49329 D70 -2.46068 0.00000 -0.00000 0.00000 0.00000 -2.46068 D71 -0.26550 -0.00000 0.00000 -0.00000 -0.00000 -0.26551 D72 2.67514 -0.00000 0.00000 -0.00000 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D91 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D92 -3.13983 -0.00000 -0.00000 0.00000 0.00000 -3.13983 D93 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D99 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D103 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00003 D105 0.00026 0.00000 -0.00000 0.00000 0.00000 0.00026 D106 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 -0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.423028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704790 5.287719 7.303579 2 9 0 -1.133247 7.890932 3.766149 3 9 0 3.822565 9.715668 3.919562 4 8 0 3.136781 5.682797 4.877093 5 1 0 3.383873 5.429992 3.961546 6 7 0 5.344243 7.383667 0.976041 7 7 0 4.519359 5.987250 2.532670 8 7 0 5.005894 7.108937 3.116845 9 7 0 2.010131 7.549712 8.469474 10 7 0 -0.422594 9.362519 15.450278 11 6 0 4.742476 6.202924 1.250439 12 6 0 5.487698 7.927077 2.170914 13 6 0 4.928925 7.269576 4.559362 14 6 0 3.522460 6.995634 5.054909 15 6 0 2.376011 8.048008 4.911725 16 6 0 1.037591 7.525806 4.551422 17 6 0 0.081558 8.356568 4.102358 18 6 0 0.274772 9.788460 4.207926 19 6 0 1.550861 10.215982 4.186961 20 6 0 2.585938 9.400614 4.372439 21 6 0 3.025136 7.624241 6.286459 22 6 0 2.275303 6.935011 7.356402 23 6 0 1.066970 5.490204 8.883080 24 6 0 1.322287 6.746508 9.352203 25 6 0 0.939914 7.292742 10.667428 26 6 0 0.257110 6.517403 11.611071 27 6 0 -0.095503 7.044563 12.840457 28 6 0 0.233017 8.368265 13.148863 29 6 0 0.915264 9.152613 12.215212 30 6 0 1.262894 8.615109 10.987775 31 6 0 -0.129856 8.918739 14.422291 32 1 0 4.461267 5.483652 0.494706 33 1 0 5.921444 8.890524 2.393941 34 1 0 0.833438 6.470108 4.665977 35 1 0 -0.580741 10.406700 4.473389 36 1 0 3.628610 8.430203 6.690199 37 1 0 0.550483 4.677670 9.371296 38 1 0 -0.004257 5.489162 11.389759 39 1 0 -0.624260 6.436082 13.564817 40 1 0 1.169632 10.178651 12.454661 41 1 0 1.791187 9.216188 10.258705 42 1 0 5.264823 8.271466 4.807230 43 1 0 5.590752 6.540352 5.033388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229205 0.000000 3 F 5.961818 5.283301 0.000000 4 O 2.845086 4.933882 4.201335 0.000000 5 H 3.742826 5.147696 4.308274 0.981424 0.000000 6 N 7.594495 7.071061 4.051919 4.794170 4.071012 7 N 5.583252 6.090766 4.038575 2.738710 1.908284 8 N 5.634080 6.222713 2.973157 2.936994 2.482604 9 N 2.563037 5.667320 5.355183 4.202370 5.167378 10 N 9.354062 11.797858 12.292417 11.747414 12.725758 11 C 6.834152 6.610771 4.506642 4.000176 3.129429 12 C 6.900786 6.810506 3.004912 4.229304 3.723959 13 C 4.674776 6.145340 2.759845 2.414664 2.475608 14 C 3.358186 4.913051 2.962712 1.379822 1.914650 15 C 3.713583 3.694848 2.420330 2.484793 2.961864 16 C 3.609509 2.337200 3.598725 2.812355 3.200848 17 C 4.722343 1.343728 3.984432 4.133237 4.414743 18 C 5.646653 2.403808 3.560238 5.049292 5.359427 19 C 5.833076 3.575944 2.341465 4.851926 5.129955 20 C 5.126784 4.059441 1.354106 3.792133 4.070795 21 C 2.870049 4.869828 3.257632 2.401662 3.216930 22 C 1.744089 5.042015 4.683796 2.908119 3.875443 23 C 1.715412 6.065264 7.077031 4.513218 5.439960 24 C 2.543862 6.208329 6.676892 4.944742 5.919673 25 C 3.990067 7.230731 7.727480 6.398915 7.376424 26 C 4.707695 8.084706 9.060943 7.371263 8.335127 27 C 6.081494 9.172585 10.102892 8.701564 9.672019 28 C 6.769286 9.493674 9.994016 9.168738 10.147322 29 C 6.299595 8.784924 8.808362 8.415625 9.384825 30 C 4.983984 7.643154 7.597552 7.032093 8.000714 31 C 8.199165 10.752513 11.250069 10.594953 11.573454 32 H 7.348285 6.913459 5.481562 4.582492 3.630789 33 H 7.407086 7.256087 2.722806 4.920357 4.568581 34 H 3.018980 2.587718 4.475006 2.443320 2.843024 35 H 6.279936 2.671056 4.491476 6.024799 6.383398 36 H 3.735307 5.613926 3.060470 3.328286 4.062845 37 H 2.445412 6.676652 8.112297 5.281768 6.153007 38 H 4.433767 8.072332 9.397434 7.233147 8.164636 39 H 6.778372 9.919151 11.115795 9.496811 10.454673 40 H 7.123290 9.275082 8.949879 9.027841 9.979260 41 H 4.916615 7.243058 6.675382 6.577022 7.518387 42 H 5.273361 6.493377 2.225709 3.351814 3.511001 43 H 4.671569 6.974391 3.801280 2.604190 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631980 6.149757 0.000000 10 N 15.705916 14.236570 13.662381 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835433 15.436853 12 C 1.320452 2.198062 1.340252 7.204702 14.605942 13 C 3.609113 2.433019 1.453472 4.887414 12.313863 14 C 4.484042 2.893499 2.443257 3.775367 11.367906 15 C 4.974069 3.807962 3.319598 3.611058 10.982769 16 C 5.599179 4.308738 4.240191 4.037021 11.148575 17 C 6.198084 5.269883 5.174640 4.841705 11.403569 18 C 6.475157 5.939041 5.545612 5.117055 11.272011 19 C 5.720294 5.425020 4.768241 5.065554 11.466700 20 C 4.817867 4.332889 3.561529 4.532448 11.479165 21 C 5.799713 4.359286 3.772981 2.408598 9.944045 22 C 7.094272 5.403927 5.045812 1.298885 8.870303 23 C 9.187031 7.245257 7.168324 2.302650 7.767993 24 C 9.313549 7.569925 7.251206 1.377489 6.861097 25 C 10.645626 8.982818 8.577719 2.458129 5.386656 26 C 11.820880 10.043166 9.749499 3.742776 4.826613 27 C 13.056424 11.343074 10.980756 4.877946 3.505863 28 C 13.239021 11.693824 11.180681 5.071967 2.591308 29 C 12.209176 10.805583 10.182835 4.218836 3.507075 30 C 10.881575 9.433928 8.844780 2.834656 4.828398 31 C 14.598762 13.098546 12.548482 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594974 16.203914 33 H 2.148073 3.227087 2.129525 7.349031 14.523689 34 H 5.898948 4.286043 4.496365 4.125135 11.235871 35 H 7.515026 7.022033 6.627664 5.553709 11.027575 36 H 6.057247 4.903723 4.051112 2.561358 9.696414 37 H 10.039067 8.014598 8.054806 3.345517 7.736195 38 H 11.859221 9.957871 9.806445 4.102644 5.627230 39 H 13.964177 12.180581 11.887451 5.843177 3.487071 40 H 12.529886 11.279824 10.551533 4.847626 3.489265 41 H 10.106938 8.806849 8.110549 2.454878 5.645765 42 H 3.933511 3.308623 2.067829 4.952371 12.116582 43 H 4.151387 2.776219 2.082903 5.064222 12.354617 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612087 1.516165 0.000000 15 C 4.733869 4.148406 2.692116 1.562799 0.000000 16 C 5.135434 5.062735 3.899769 2.590204 1.481176 17 C 5.873311 5.756847 4.988724 3.820903 2.452508 18 C 6.446951 5.898200 5.303719 4.366319 2.817749 19 C 5.908825 4.980183 4.497923 3.874426 2.430281 20 C 4.962133 3.929152 3.172673 2.669601 1.471204 21 C 5.507349 4.805584 2.594815 1.469419 1.578238 22 C 6.626136 6.180046 3.870023 2.618386 2.688001 23 C 8.501442 8.398473 6.064272 4.790683 4.901796 24 C 8.810888 8.385422 6.021026 4.834207 4.745743 25 C 10.214052 9.657922 7.295287 6.185320 5.980043 26 C 11.294251 10.884062 8.492245 7.339923 7.191225 27 C 12.587411 12.074358 9.688759 8.585267 8.365409 28 C 12.907224 12.178739 9.850797 8.844017 8.517360 29 C 11.982256 11.103919 8.846883 7.919594 7.529598 30 C 10.617996 9.800990 7.521618 6.551888 6.203145 31 C 14.304299 13.514309 11.206623 10.236483 9.873622 32 H 1.080538 3.135850 4.464263 4.895191 5.516726 33 H 3.149723 1.079865 2.881253 4.052960 4.429353 34 H 5.197871 5.478160 4.174150 2.767361 2.220291 35 H 7.509713 6.948084 6.340770 5.367476 3.807617 36 H 5.982680 4.912564 2.752879 2.177942 2.208630 37 H 9.265394 9.315592 7.003103 5.730341 5.880434 38 H 11.218143 11.004185 8.611648 7.405235 7.360590 39 H 13.435034 13.015381 10.612767 9.482981 9.299244 40 H 12.413952 11.378521 9.215789 8.391885 7.930376 41 H 9.946795 8.985453 6.790966 5.916727 5.504258 42 H 4.147587 2.668041 1.085381 2.173688 2.899326 43 H 3.891546 3.182355 1.092924 2.117918 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762847 2.371377 1.345964 0.000000 20 C 2.438098 2.726700 2.349251 1.330643 0.000000 21 C 2.640147 3.737813 4.070461 3.646711 2.647994 22 C 3.122321 4.173984 4.696510 4.618976 3.883263 23 C 4.786210 5.660599 6.399973 6.679870 6.159907 24 C 4.871946 5.629615 6.067483 6.226493 5.782658 25 C 6.121225 6.705866 6.956737 7.135477 6.839547 26 C 7.173888 7.732665 8.093620 8.394681 8.132290 27 C 8.379952 8.837821 9.065686 9.362232 9.189583 28 C 8.676006 9.047780 9.053124 9.244807 9.144813 29 C 7.835505 8.194336 8.057987 8.123271 8.022577 30 C 6.531768 6.990806 6.951223 6.992624 6.791917 31 C 10.036795 10.337396 10.259308 10.453211 10.421481 32 H 5.687608 6.360082 7.060178 6.670693 5.822049 33 H 5.510826 6.108033 5.998478 4.906501 3.911553 34 H 1.081342 2.107539 3.396083 3.843920 3.427140 35 H 3.305244 2.186172 1.088390 2.159199 3.324192 36 H 3.479322 4.391346 4.388027 3.711098 2.720456 37 H 5.619640 6.443283 7.270254 7.651862 7.172019 38 H 7.210840 7.831704 8.374995 8.754513 8.441051 39 H 9.229873 9.681146 9.979886 10.342291 10.178096 40 H 8.337639 8.617706 8.304317 8.276569 8.242183 41 H 5.999865 6.446889 6.264099 6.158199 5.942539 42 H 4.300109 5.231665 5.249862 4.237852 2.939463 43 H 4.683449 5.875089 6.284206 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339478 7.346274 9.049094 9.481732 10.915905 33 H 5.014357 6.460990 8.788460 8.611995 9.788725 34 H 2.959986 3.087636 4.335747 4.719754 6.058504 35 H 4.902209 5.340541 6.806781 6.389158 7.097552 36 H 1.084787 2.123879 4.473736 3.903871 4.933685 37 H 4.931775 3.482872 1.079503 2.208198 2.944523 38 H 6.307095 4.853333 2.725980 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929259 6.142959 5.894766 4.629056 3.402270 41 H 4.453725 3.723103 4.037300 2.672253 2.142747 42 H 2.761017 4.149894 6.478421 6.206920 7.348786 43 H 3.054078 4.067475 6.032209 6.075727 7.344303 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252100 13.650156 12.783022 11.407896 33 H 11.075734 12.195939 12.177820 11.026690 9.779158 34 H 6.969126 8.247123 8.713372 8.012082 6.689588 35 H 8.171605 9.030351 8.948814 7.984145 7.003286 36 H 6.264247 7.322205 7.297138 6.197571 4.909171 37 H 2.913293 4.249065 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628220 9.735046 9.742242 8.635582 7.371069 43 H 8.468423 9.671507 9.894824 8.958945 7.647856 31 32 33 34 35 31 C 0.000000 32 H 15.061734 0.000000 33 H 13.464778 4.164851 0.000000 34 H 10.104919 5.615491 6.075226 0.000000 35 H 10.069656 8.092475 6.992947 4.187332 0.000000 36 H 8.611038 6.910833 4.891505 3.968933 5.151643 37 H 6.630390 9.733329 9.761089 5.043107 7.621742 38 H 4.579741 11.774680 11.296368 6.846402 8.505920 39 H 2.672691 14.056938 13.177975 9.017505 9.920775 40 H 2.673503 13.263423 11.200763 8.633071 8.174137 41 H 4.595033 10.788736 8.889297 6.303717 6.365001 42 H 11.044045 5.197641 2.576500 4.785605 6.232278 43 H 11.248715 4.794995 3.549557 4.771998 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544786 0.000000 38 H 6.628220 2.245094 0.000000 39 H 8.326091 4.696558 2.451926 0.000000 40 H 6.506356 6.336503 4.950084 4.296198 0.000000 41 H 4.090004 4.788005 4.288779 4.949116 2.476871 42 H 2.499593 7.481382 8.878857 10.711922 8.882069 43 H 3.188505 6.905892 8.533028 10.555688 9.373304 41 42 43 41 H 0.000000 42 H 6.532781 0.000000 43 H 6.992906 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193387 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029493394 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000010 0.000009 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1936 29. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2338. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1768 1234. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001049 0.000000013 -0.000000358 2 9 0.000000564 0.000001946 -0.000000407 3 9 0.000001622 -0.000000228 0.000000505 4 8 -0.000000402 -0.000000190 -0.000000534 5 1 -0.000000632 0.000000013 0.000000082 6 7 0.000000931 -0.000000434 0.000000684 7 7 -0.000000481 -0.000000361 0.000000028 8 7 0.000000531 -0.000000523 0.000000448 9 7 -0.000000245 -0.000000092 0.000000048 10 7 -0.000000528 0.000000050 0.000000545 11 6 0.000000169 -0.000000249 -0.000000015 12 6 0.000000792 -0.000000793 0.000000063 13 6 0.000000101 -0.000000713 0.000000257 14 6 -0.000000305 -0.000000395 0.000000265 15 6 0.000000476 0.000000357 0.000000188 16 6 0.000000371 0.000000978 -0.000000104 17 6 0.000000749 0.000000791 -0.000000225 18 6 0.000001554 0.000001750 0.000000094 19 6 0.000001641 0.000000584 0.000000216 20 6 0.000000617 -0.000000042 0.000000541 21 6 0.000000062 -0.000000163 -0.000000091 22 6 -0.000000289 -0.000000206 -0.000000077 23 6 -0.000001115 0.000000223 -0.000000589 24 6 -0.000000693 -0.000000002 -0.000000237 25 6 -0.000000572 -0.000000033 -0.000000253 26 6 -0.000001149 0.000000118 -0.000000525 27 6 -0.000001075 0.000000296 -0.000000131 28 6 -0.000000541 -0.000000088 0.000000020 29 6 -0.000000089 -0.000000241 0.000000301 30 6 -0.000000057 -0.000000351 0.000000049 31 6 -0.000000156 -0.000000550 -0.000001042 32 1 -0.000000140 -0.000000045 0.000000015 33 1 0.000001218 -0.000001074 0.000000831 34 1 -0.000000223 0.000001008 -0.000000364 35 1 0.000001478 0.000001513 0.000000012 36 1 0.000000313 -0.000000608 0.000000440 37 1 -0.000001579 0.000000366 -0.000000643 38 1 -0.000001547 0.000000283 -0.000000651 39 1 -0.000001364 0.000000239 -0.000000588 40 1 0.000000382 -0.000000501 0.000000257 41 1 0.000000272 -0.000000378 0.000000144 42 1 0.000000620 -0.000000977 0.000000529 43 1 -0.000000232 -0.000001289 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001946 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 0.000000679 RMS 0.000000121 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 29 30 33 56 DE= 1.55D-11 DEPred=-1.42D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00038 0.00142 0.00277 0.00539 0.00829 Eigenvalues --- 0.01226 0.01488 0.01568 0.01629 0.01820 Eigenvalues --- 0.01889 0.01930 0.02032 0.02067 0.02103 Eigenvalues --- 0.02122 0.02169 0.02170 0.02200 0.02214 Eigenvalues --- 0.02234 0.02236 0.02258 0.02294 0.02339 Eigenvalues --- 0.02429 0.02553 0.02574 0.02612 0.02631 Eigenvalues --- 0.02832 0.03606 0.03950 0.05230 0.05633 Eigenvalues --- 0.05732 0.05829 0.06543 0.06595 0.07493 Eigenvalues --- 0.08095 0.08405 0.09126 0.10358 0.11931 Eigenvalues --- 0.13049 0.13312 0.15731 0.15732 0.15914 Eigenvalues --- 0.15972 0.15991 0.16000 0.16015 0.16128 Eigenvalues --- 0.16499 0.17624 0.19787 0.19821 0.20816 Eigenvalues --- 0.22005 0.22374 0.22822 0.22944 0.23765 Eigenvalues --- 0.23904 0.24275 0.24489 0.24578 0.24999 Eigenvalues --- 0.25175 0.25630 0.25875 0.26724 0.28277 Eigenvalues --- 0.29139 0.29830 0.31389 0.32178 0.32630 Eigenvalues --- 0.33171 0.33983 0.34400 0.34942 0.35040 Eigenvalues --- 0.35075 0.35313 0.35357 0.35418 0.35472 Eigenvalues --- 0.35516 0.35589 0.35669 0.35779 0.35909 Eigenvalues --- 0.36039 0.36263 0.36559 0.40155 0.42160 Eigenvalues --- 0.42762 0.43144 0.44404 0.46076 0.46446 Eigenvalues --- 0.46698 0.47778 0.48355 0.49108 0.49921 Eigenvalues --- 0.50574 0.51579 0.52330 0.52459 0.53465 Eigenvalues --- 0.55361 0.56484 0.57208 0.58818 0.60484 Eigenvalues --- 0.64971 0.66990 1.28389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.29056819D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.79445424D-04 Quartic linear search produced a step of -0.58863. Iteration 1 RMS(Cart)= 0.00002058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 -0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 0.00000 2.06533 R21 2.95326 -0.00000 -0.00000 0.00000 0.00000 2.95327 R22 2.77680 0.00000 -0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 -0.00000 -0.00000 2.79901 R24 2.78017 -0.00000 -0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 -0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 -0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 -0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 -0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 -0.00000 0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 -0.00000 0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 -0.00000 0.00000 0.00000 2.64046 R44 2.70984 -0.00000 -0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 -0.00000 0.00000 2.04574 A1 1.55305 -0.00000 -0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 -0.00000 0.00000 -0.00000 1.87018 A3 1.79659 0.00000 -0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 -0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 -0.00000 0.00000 0.00000 2.28107 A8 1.95535 -0.00000 -0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 -0.00000 -0.00000 -0.00000 -0.00000 1.99863 A10 2.15876 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 -0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 -0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 -0.00000 0.00000 1.93214 A16 1.88839 -0.00000 -0.00000 0.00000 0.00000 1.88839 A17 1.90143 -0.00000 -0.00000 -0.00000 -0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 -0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 -0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 -0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A26 2.03506 -0.00000 -0.00000 -0.00000 -0.00001 2.03505 A27 2.15079 0.00000 -0.00000 -0.00000 -0.00000 2.15078 A28 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A29 2.08160 0.00000 0.00000 0.00000 0.00000 2.08161 A30 2.10304 -0.00000 0.00000 0.00000 0.00000 2.10304 A31 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A32 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A33 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A34 2.10896 0.00000 -0.00000 -0.00000 -0.00000 2.10896 A35 2.07294 0.00000 -0.00000 0.00000 0.00000 2.07294 A36 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A37 2.02556 -0.00000 0.00000 0.00000 0.00000 2.02557 A38 2.06505 -0.00000 -0.00000 -0.00000 -0.00000 2.06505 A39 2.17560 0.00000 0.00000 -0.00000 0.00000 2.17560 A40 2.14205 -0.00000 -0.00000 -0.00001 -0.00001 2.14205 A41 2.05648 -0.00000 -0.00000 -0.00000 -0.00000 2.05648 A42 2.11906 -0.00000 -0.00000 -0.00000 -0.00000 2.11905 A43 2.09840 0.00000 0.00000 0.00001 0.00001 2.09841 A44 2.18862 -0.00000 -0.00000 0.00000 -0.00000 2.18862 A45 2.02805 0.00000 0.00000 -0.00000 0.00000 2.02805 A46 2.15008 0.00000 0.00000 -0.00000 0.00000 2.15008 A47 1.93212 0.00000 -0.00000 -0.00000 -0.00000 1.93211 A48 1.93849 -0.00000 -0.00000 -0.00000 -0.00000 1.93849 A49 1.98904 0.00000 0.00000 0.00000 0.00000 1.98904 A50 2.19543 0.00000 0.00000 -0.00000 -0.00000 2.19543 A51 2.09846 -0.00000 -0.00000 0.00000 -0.00000 2.09846 A52 1.93426 0.00000 0.00000 0.00000 0.00000 1.93426 A53 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A54 2.24818 -0.00000 -0.00000 -0.00000 -0.00000 2.24818 A55 1.99302 -0.00000 -0.00000 -0.00000 -0.00000 1.99302 A56 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A57 2.21294 -0.00000 0.00000 0.00000 0.00000 2.21294 A58 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A59 2.08830 0.00000 -0.00000 -0.00000 -0.00000 2.08830 A60 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A61 2.10898 0.00000 0.00000 0.00000 0.00000 2.10898 A62 2.10098 -0.00000 -0.00000 0.00000 -0.00000 2.10098 A63 2.07323 0.00000 0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A66 2.09291 -0.00000 -0.00000 0.00000 -0.00000 2.09291 A67 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A68 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A69 2.09607 0.00000 0.00000 0.00000 0.00000 2.09607 A70 2.09108 0.00000 -0.00000 -0.00000 -0.00000 2.09108 A71 2.09250 -0.00000 -0.00000 0.00000 0.00000 2.09250 A72 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A73 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A74 2.07542 -0.00000 -0.00000 -0.00000 -0.00000 2.07541 A75 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A76 3.14122 -0.00000 -0.00000 0.00000 0.00000 3.14122 A77 3.14197 0.00000 -0.00000 -0.00000 -0.00000 3.14197 D1 0.01023 0.00000 0.00000 0.00000 0.00000 0.01023 D2 3.12739 -0.00000 -0.00000 -0.00000 -0.00000 3.12739 D3 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D4 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D5 -0.81039 -0.00000 -0.00001 0.00001 0.00000 -0.81039 D6 1.74227 -0.00000 -0.00001 0.00001 -0.00000 1.74227 D7 2.96362 0.00000 -0.00001 0.00001 -0.00000 2.96362 D8 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D9 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D10 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D11 -3.12906 -0.00000 -0.00000 -0.00000 -0.00000 -3.12906 D12 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D13 3.12705 0.00000 0.00000 -0.00000 -0.00000 3.12704 D14 0.00509 0.00000 0.00000 -0.00000 -0.00000 0.00509 D15 -3.13706 0.00000 0.00000 0.00000 0.00000 -3.13706 D16 -0.00572 -0.00000 -0.00000 -0.00000 -0.00000 -0.00572 D17 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D18 -3.13026 -0.00000 -0.00000 0.00000 0.00000 -3.13026 D19 0.00721 0.00000 -0.00000 0.00000 0.00000 0.00721 D20 -0.87586 0.00000 0.00002 -0.00001 0.00000 -0.87586 D21 -3.03020 0.00000 0.00001 -0.00002 -0.00000 -3.03020 D22 1.18213 0.00000 0.00001 -0.00002 -0.00000 1.18213 D23 2.24714 0.00000 0.00002 -0.00002 0.00000 2.24714 D24 0.09280 0.00000 0.00002 -0.00002 -0.00000 0.09280 D25 -1.97805 0.00000 0.00002 -0.00002 -0.00000 -1.97805 D26 -0.00847 0.00000 -0.00000 -0.00000 -0.00000 -0.00848 D27 -3.12713 0.00000 0.00000 0.00000 0.00000 -3.12713 D28 0.00131 -0.00000 -0.00000 0.00000 0.00000 0.00131 D29 -3.13998 -0.00000 -0.00000 0.00000 -0.00000 -3.13998 D30 1.14516 -0.00000 0.00000 -0.00000 0.00000 1.14516 D31 -1.36189 0.00000 0.00000 0.00000 0.00001 -1.36189 D32 -2.66997 -0.00000 0.00000 0.00000 0.00001 -2.66997 D33 -3.02543 0.00000 0.00000 0.00000 0.00001 -3.02542 D34 0.75071 0.00000 0.00000 0.00001 0.00001 0.75072 D35 -0.55737 0.00000 0.00000 0.00001 0.00001 -0.55736 D36 -0.92898 0.00000 0.00000 0.00000 0.00001 -0.92897 D37 2.84716 0.00000 0.00000 0.00001 0.00001 2.84717 D38 1.53908 0.00000 0.00000 0.00001 0.00001 1.53909 D39 -0.04210 0.00000 -0.00000 -0.00000 -0.00000 -0.04210 D40 -2.56499 0.00000 0.00000 0.00001 0.00001 -2.56498 D41 2.45232 -0.00000 -0.00000 -0.00000 -0.00001 2.45231 D42 -0.07057 0.00000 0.00000 0.00000 0.00001 -0.07057 D43 0.09847 0.00000 0.00000 0.00000 0.00001 0.09847 D44 2.66864 0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35732 0.00000 0.00001 0.00000 0.00001 -2.35732 D46 0.21285 0.00000 0.00000 -0.00000 0.00000 0.21285 D47 -2.86661 0.00000 0.00001 0.00002 0.00003 -2.86658 D48 0.28900 0.00000 0.00001 0.00002 0.00003 0.28902 D49 -0.27286 0.00000 0.00000 0.00001 0.00002 -0.27284 D50 2.88275 -0.00000 0.00000 0.00001 0.00001 2.88276 D51 2.30171 0.00000 0.00001 0.00003 0.00003 2.30174 D52 -0.82587 0.00000 0.00001 0.00002 0.00003 -0.82584 D53 0.05897 -0.00000 -0.00001 -0.00003 -0.00004 0.05894 D54 3.05694 -0.00000 -0.00001 -0.00003 -0.00003 3.05691 D55 -2.49213 0.00000 -0.00000 -0.00002 -0.00002 -2.49216 D56 0.50584 -0.00000 -0.00000 -0.00002 -0.00002 0.50582 D57 1.22440 -0.00000 -0.00001 -0.00003 -0.00004 1.22436 D58 -2.06082 -0.00000 -0.00001 -0.00003 -0.00003 -2.06085 D59 -0.20588 -0.00000 -0.00000 -0.00001 -0.00001 -0.20589 D60 -2.56108 -0.00000 -0.00000 -0.00001 -0.00001 -2.56108 D61 2.31622 0.00000 0.00000 0.00000 0.00001 2.31623 D62 -0.03897 0.00000 0.00000 0.00001 0.00001 -0.03896 D63 3.13520 -0.00000 -0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 -0.00000 -0.00000 -0.00001 -0.00001 -0.20196 D65 -0.02055 0.00000 0.00000 -0.00000 0.00000 -0.02055 D66 2.92548 0.00000 -0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 0.00000 -0.00000 -0.00000 -0.00000 -2.83982 D68 0.48939 -0.00000 -0.00000 -0.00001 -0.00001 0.48938 D69 0.49329 -0.00000 -0.00000 -0.00000 -0.00000 0.49329 D70 -2.46068 -0.00000 -0.00000 -0.00000 -0.00000 -2.46069 D71 -0.26551 0.00000 0.00000 -0.00000 -0.00000 -0.26551 D72 2.67514 0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74837 -0.00000 0.00000 0.00002 0.00002 2.74839 D74 -0.24435 0.00000 0.00000 0.00001 0.00001 -0.24434 D75 -0.10659 -0.00000 -0.00001 0.00002 0.00001 -0.10658 D76 3.00916 -0.00000 -0.00001 0.00002 0.00001 3.00917 D77 1.22914 -0.00000 -0.00000 0.00002 0.00002 1.22916 D78 -1.93829 -0.00000 -0.00001 0.00002 0.00001 -1.93828 D79 -2.70130 0.00000 -0.00000 0.00002 0.00002 -2.70128 D80 0.41445 -0.00000 -0.00000 0.00002 0.00001 0.41447 D81 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D82 -3.13551 0.00000 0.00000 -0.00000 0.00000 -3.13551 D83 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14138 D84 -0.00012 0.00000 -0.00000 0.00000 0.00000 -0.00012 D85 -3.12576 -0.00000 -0.00001 0.00001 0.00000 -3.12576 D86 0.01588 -0.00000 -0.00001 0.00001 0.00000 0.01589 D87 0.01618 -0.00000 -0.00001 0.00001 0.00000 0.01618 D88 -3.12537 -0.00000 -0.00001 0.00001 0.00000 -3.12537 D89 -3.14086 -0.00000 -0.00000 0.00000 -0.00000 -3.14086 D90 0.00182 -0.00000 -0.00000 0.00000 -0.00000 0.00182 D91 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 -0.00000 0.00000 -0.00000 -3.13983 D93 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D94 -0.00008 0.00000 0.00000 -0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D96 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D98 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D101 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.325282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704811 5.287707 7.303594 2 9 0 -1.133231 7.890933 3.766113 3 9 0 3.822588 9.715667 3.919604 4 8 0 3.136769 5.682798 4.877089 5 1 0 3.383859 5.429998 3.961540 6 7 0 5.344230 7.383681 0.976042 7 7 0 4.519335 5.987261 2.532663 8 7 0 5.005885 7.108938 3.116845 9 7 0 2.010129 7.549710 8.469479 10 7 0 -0.422605 9.362524 15.450278 11 6 0 4.742450 6.202942 1.250433 12 6 0 5.487694 7.927080 2.170918 13 6 0 4.928922 7.269565 4.559363 14 6 0 3.522456 6.995631 5.054913 15 6 0 2.376009 8.048013 4.911736 16 6 0 1.037592 7.525813 4.551425 17 6 0 0.081570 8.356570 4.102332 18 6 0 0.274786 9.788463 4.207881 19 6 0 1.550877 10.215986 4.186935 20 6 0 2.585946 9.400615 4.372447 21 6 0 3.025136 7.624237 6.286464 22 6 0 2.275307 6.935006 7.356410 23 6 0 1.066990 5.490194 8.883094 24 6 0 1.322294 6.746503 9.352211 25 6 0 0.939917 7.292738 10.667435 26 6 0 0.257122 6.517397 11.611082 27 6 0 -0.095494 7.044559 12.840467 28 6 0 0.233012 8.368267 13.148866 29 6 0 0.915249 9.152617 12.215209 30 6 0 1.262883 8.615110 10.987775 31 6 0 -0.129865 8.918741 14.422292 32 1 0 4.461228 5.483679 0.494696 33 1 0 5.921453 8.890520 2.393953 34 1 0 0.833432 6.470118 4.665996 35 1 0 -0.580732 10.406707 4.473317 36 1 0 3.628615 8.430195 6.690206 37 1 0 0.550512 4.677657 9.371316 38 1 0 -0.004235 5.489153 11.389775 39 1 0 -0.624243 6.436076 13.564832 40 1 0 1.169606 10.178659 12.454654 41 1 0 1.791168 9.216192 10.258701 42 1 0 5.264833 8.271449 4.807241 43 1 0 5.590740 6.540327 5.033380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229249 0.000000 3 F 5.961812 5.283309 0.000000 4 O 2.845088 4.933866 4.201328 0.000000 5 H 3.742829 5.147669 4.308271 0.981423 0.000000 6 N 7.594498 7.071019 4.051927 4.794169 4.071012 7 N 5.583252 6.090720 4.038573 2.738708 1.908281 8 N 5.634078 6.222685 2.973154 2.936993 2.482603 9 N 2.563037 5.667345 5.355160 4.202373 5.167380 10 N 9.354063 11.797893 12.292389 11.747419 12.725762 11 C 6.834155 6.610718 4.506646 4.000175 3.129428 12 C 6.900787 6.810478 3.004917 4.229304 3.723959 13 C 4.674768 6.145327 2.759833 2.414662 2.475605 14 C 3.358185 4.913043 2.962702 1.379821 1.914649 15 C 3.713595 3.694847 2.420327 2.484794 2.961864 16 C 3.609534 2.337200 3.598731 2.812348 3.200839 17 C 4.722384 1.343727 3.984438 4.133225 4.414720 18 C 5.646700 2.403808 3.560239 5.049284 5.359406 19 C 5.833112 3.575947 2.341465 4.851923 5.129942 20 C 5.126796 4.059441 1.354108 3.792128 4.070787 21 C 2.870049 4.869838 3.257612 2.401663 3.216930 22 C 1.744090 5.042040 4.683779 2.908122 3.875445 23 C 1.715412 6.065314 7.077018 4.513220 5.439963 24 C 2.543862 6.208367 6.676873 4.944745 5.919676 25 C 3.990067 7.230769 7.727457 6.398919 7.376427 26 C 4.707695 8.084753 9.060923 7.371268 8.335131 27 C 6.081495 9.172631 10.102870 8.701569 9.672024 28 C 6.769286 9.493710 9.993989 9.168742 10.147325 29 C 6.299595 8.784950 8.808333 8.415629 9.384827 30 C 4.983984 7.643180 7.597524 7.032097 8.000716 31 C 8.199165 10.752548 11.250042 10.594957 11.573457 32 H 7.348288 6.913394 5.481566 4.582490 3.630787 33 H 7.407085 7.256071 2.722813 4.920357 4.568580 34 H 3.018994 2.587716 4.475013 2.443316 2.843023 35 H 6.279995 2.671050 4.491477 6.024796 6.383379 36 H 3.735304 5.613938 3.060442 3.328287 4.062844 37 H 2.445412 6.676709 8.112286 5.281771 6.153011 38 H 4.433768 8.072386 9.397418 7.233152 8.164640 39 H 6.778373 9.919202 11.115775 9.496816 10.454677 40 H 7.123290 9.275101 8.949847 9.027845 9.979262 41 H 4.916615 7.243074 6.675350 6.577025 7.518388 42 H 5.273353 6.493379 2.225699 3.351813 3.511000 43 H 4.671549 6.974374 3.801268 2.604181 2.692953 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203377 6.631978 6.149757 0.000000 10 N 15.705914 14.236571 13.662383 7.611573 0.000000 11 C 1.353357 1.319247 2.091345 7.835431 15.436851 12 C 1.320452 2.198062 1.340252 7.204702 14.605942 13 C 3.609113 2.433018 1.453472 4.887416 12.313868 14 C 4.484042 2.893497 2.443257 3.775367 11.367906 15 C 4.974069 3.807957 3.319599 3.611054 10.982762 16 C 5.599169 4.308721 4.240183 4.037022 11.148573 17 C 6.198047 5.269843 5.174616 4.841729 11.403597 18 C 6.475108 5.938997 5.545585 5.117093 11.272057 19 C 5.720255 5.424986 4.768219 5.065582 11.466731 20 C 4.817855 4.332873 3.561520 4.532448 11.479163 21 C 5.799711 4.359282 3.772981 2.408598 9.944046 22 C 7.094272 5.403926 5.045812 1.298885 8.870303 23 C 9.187032 7.245256 7.168323 2.302650 7.767994 24 C 9.313548 7.569925 7.251206 1.377489 6.861097 25 C 10.645626 8.982818 8.577720 2.458129 5.386657 26 C 11.820880 10.043167 9.749499 3.742777 4.826614 27 C 13.056423 11.343075 10.980757 4.877947 3.505863 28 C 13.239018 11.693824 11.180682 5.071967 2.591308 29 C 12.209173 10.805583 10.182837 4.218836 3.507076 30 C 10.881573 9.433928 8.844781 2.834656 4.828398 31 C 14.598759 13.098546 12.548483 6.472234 1.157322 32 H 2.149742 2.100066 3.132696 8.594971 16.203910 33 H 2.148074 3.227087 2.129524 7.349030 14.523687 34 H 5.898954 4.286040 4.496367 4.125120 11.235853 35 H 7.514971 7.021989 6.627638 5.553765 11.027647 36 H 6.057244 4.903721 4.051111 2.561359 9.696415 37 H 10.039070 8.014599 8.054805 3.345516 7.736195 38 H 11.859223 9.957873 9.806446 4.102644 5.627230 39 H 13.964178 12.180582 11.887452 5.843177 3.487070 40 H 12.529881 11.279823 10.551535 4.847626 3.489266 41 H 10.106934 8.806847 8.110550 2.454877 5.645766 42 H 3.933513 3.308623 2.067830 4.952372 12.116585 43 H 4.151386 2.776216 2.082902 5.064228 12.354630 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539532 0.000000 14 C 4.073182 3.612089 1.516165 0.000000 15 C 4.733864 4.148408 2.692121 1.562802 0.000000 16 C 5.135417 5.062730 3.899766 2.590201 1.481174 17 C 5.873265 5.756822 4.988715 3.820898 2.452507 18 C 6.446897 5.898167 5.303713 4.366318 2.817750 19 C 5.908782 4.980155 4.497920 3.874428 2.430285 20 C 4.962116 3.929145 3.172672 2.669599 1.471203 21 C 5.507346 4.805583 2.594816 1.469418 1.578237 22 C 6.626135 6.180046 3.870022 2.618385 2.688002 23 C 8.501443 8.398473 6.064267 4.790681 4.901802 24 C 8.810888 8.385422 6.021026 4.834206 4.745742 25 C 10.214051 9.657923 7.295289 6.185320 5.980039 26 C 11.294251 10.884062 8.492245 7.339923 7.191225 27 C 12.587411 12.074358 9.688760 8.585267 8.365407 28 C 12.907222 12.178739 9.850801 8.844017 8.517354 29 C 11.982253 11.103918 8.846889 7.919594 7.529588 30 C 10.617993 9.800989 7.521624 6.551888 6.203137 31 C 14.304296 13.514309 11.206626 10.236483 9.873614 32 H 1.080538 3.135850 4.464262 4.895188 5.516719 33 H 3.149724 1.079865 2.881252 4.052962 4.429359 34 H 5.197872 5.478166 4.174149 2.767358 2.220290 35 H 7.509653 6.948049 6.340769 5.367480 3.807619 36 H 5.982677 4.912563 2.752881 2.177941 2.208629 37 H 9.265397 9.315592 7.003096 5.730339 5.880442 38 H 11.218145 11.004186 8.611646 7.405235 7.360593 39 H 13.435035 13.015381 10.612767 9.482981 9.299243 40 H 12.413948 11.378520 9.215796 8.391885 7.930364 41 H 9.946790 8.985452 6.790973 5.916727 5.504245 42 H 4.147588 2.668044 1.085381 2.173691 2.899336 43 H 3.891544 3.182356 1.092924 2.117915 3.552803 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412360 1.448721 0.000000 19 C 2.762851 2.371381 1.345965 0.000000 20 C 2.438097 2.726700 2.349248 1.330643 0.000000 21 C 2.640148 3.737824 4.070480 3.646729 2.647994 22 C 3.122328 4.174009 4.696545 4.619004 3.883267 23 C 4.786227 5.660641 6.400026 6.679908 6.159916 24 C 4.871954 5.629649 6.067531 6.226528 5.782663 25 C 6.121229 6.705899 6.956786 7.135512 6.839549 26 C 7.173897 7.732704 8.093675 8.394720 8.132295 27 C 8.379959 8.837858 9.065741 9.362270 9.189586 28 C 8.676005 9.047809 9.053171 9.244839 9.144811 29 C 7.835500 8.194358 8.058027 8.123298 8.022572 30 C 6.531763 6.990828 6.951263 6.992651 6.791913 31 C 10.036793 10.337423 10.259354 10.453242 10.421479 32 H 5.687586 6.360027 7.060113 6.670644 5.822029 33 H 5.510826 6.108019 5.998457 4.906483 3.911552 34 H 1.081342 2.107538 3.396082 3.843924 3.427141 35 H 3.305243 2.186169 1.088390 2.159200 3.324191 36 H 3.479323 4.391360 4.388051 3.711120 2.720457 37 H 5.619661 6.443330 7.270311 7.651903 7.172031 38 H 7.210855 7.831748 8.375054 8.754555 8.441059 39 H 9.229882 9.681187 9.979944 10.342331 10.178102 40 H 8.337628 8.617721 8.304349 8.276590 8.242175 41 H 5.999855 6.446903 6.264130 6.158220 5.942531 42 H 4.300114 5.231669 5.249870 4.237862 2.939473 43 H 4.683441 5.875078 6.284202 5.526973 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025385 2.507903 1.399226 27 C 7.282123 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127295 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346272 9.049095 9.481730 10.915903 33 H 5.014356 6.460990 8.788457 8.611993 9.788723 34 H 2.959979 3.087629 4.335749 4.719745 6.058491 35 H 4.902238 5.340589 6.806852 6.389227 7.097625 36 H 1.084787 2.123878 4.473733 3.903870 4.933685 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307096 4.853333 2.725981 2.737202 2.160120 39 H 8.228264 6.870286 5.066915 4.650972 3.402261 40 H 6.929259 6.142959 5.894766 4.629056 3.402271 41 H 4.453725 3.723102 4.037299 2.672251 2.142747 42 H 2.761019 4.149893 6.478414 6.206918 7.348785 43 H 3.054080 4.067473 6.032196 6.075726 7.344307 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453197 3.718581 32 H 11.929674 13.252099 13.650153 12.783016 11.407891 33 H 11.075732 12.195937 12.177818 11.026688 9.779157 34 H 6.969117 8.247113 8.713355 8.012061 6.689568 35 H 8.171685 9.030432 8.948887 7.984210 7.003350 36 H 6.264246 7.322204 7.297139 6.197573 4.909173 37 H 2.913292 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628217 9.735044 9.742243 8.635586 7.371073 43 H 8.468422 9.671511 9.894833 8.958959 7.647869 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464776 4.164852 0.000000 34 H 10.104901 5.615488 6.075235 0.000000 35 H 10.069729 8.092403 6.992924 4.187329 0.000000 36 H 8.611039 6.910828 4.891503 3.968926 5.151679 37 H 6.630389 9.733332 9.761087 5.043114 7.621819 38 H 4.579740 11.774682 11.296366 6.846400 8.506003 39 H 2.672690 14.056939 13.177973 9.017497 9.920859 40 H 2.673503 13.263416 11.200761 8.633046 8.174193 41 H 4.595034 10.788728 8.889296 6.303692 6.365053 42 H 11.044046 5.197642 2.576501 4.785610 6.232292 43 H 11.248726 4.794992 3.549557 4.771989 7.304083 36 37 38 39 40 36 H 0.000000 37 H 5.544782 0.000000 38 H 6.628218 2.245094 0.000000 39 H 8.326090 4.696558 2.451927 0.000000 40 H 6.506359 6.336503 4.950084 4.296197 0.000000 41 H 4.090007 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481373 8.878852 10.711919 8.882075 43 H 3.188512 6.905877 8.533023 10.555688 9.373323 41 42 43 41 H 0.000000 42 H 6.532787 0.000000 43 H 6.992924 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193387 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024964001 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000013 -0.000005 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000011 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1926 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2401 1986. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001131 0.000000358 -0.000000548 2 9 0.000000385 0.000001876 -0.000000418 3 9 0.000000933 -0.000000298 0.000000552 4 8 -0.000000669 -0.000000074 0.000000434 5 1 -0.000000510 -0.000000143 -0.000000498 6 7 0.000000586 -0.000000635 0.000000186 7 7 0.000000049 -0.000000250 0.000000126 8 7 0.000000013 -0.000000797 0.000000019 9 7 -0.000000202 -0.000000288 0.000000018 10 7 -0.000000016 -0.000000767 -0.000001321 11 6 0.000000174 -0.000000161 0.000000119 12 6 0.000000911 -0.000000737 0.000001064 13 6 0.000000169 -0.000001018 0.000000514 14 6 0.000000235 -0.000000132 -0.000000202 15 6 0.000000444 -0.000000165 0.000000104 16 6 0.000000059 0.000000742 -0.000000333 17 6 0.000001043 0.000001763 0.000000022 18 6 0.000001109 0.000001032 -0.000000001 19 6 0.000001182 0.000000621 0.000000609 20 6 0.000001963 0.000000557 0.000000028 21 6 0.000000014 -0.000000357 0.000000380 22 6 -0.000000342 -0.000000160 -0.000000154 23 6 -0.000001214 0.000000186 -0.000000302 24 6 -0.000000676 0.000000039 -0.000000344 25 6 -0.000000666 -0.000000027 -0.000000169 26 6 -0.000001104 0.000000183 -0.000000334 27 6 -0.000000949 0.000000012 -0.000000633 28 6 -0.000000490 -0.000000159 -0.000000189 29 6 -0.000000024 -0.000000399 -0.000000002 30 6 -0.000000097 -0.000000226 0.000000024 31 6 -0.000000793 0.000000566 0.000001309 32 1 -0.000000001 -0.000000015 -0.000000074 33 1 0.000001151 -0.000000873 0.000000549 34 1 -0.000000152 0.000000880 -0.000000372 35 1 0.000001662 0.000001653 0.000000127 36 1 0.000000442 -0.000000557 0.000000230 37 1 -0.000001633 0.000000263 -0.000000687 38 1 -0.000001534 0.000000199 -0.000000634 39 1 -0.000001435 0.000000167 -0.000000514 40 1 0.000000416 -0.000000361 0.000000287 41 1 0.000000276 -0.000000326 0.000000218 42 1 0.000000496 -0.000001034 0.000000509 43 1 -0.000000074 -0.000001137 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001420 RMS 0.000000139 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 29 33 57 DE= 1.73D-11 DEPred=-3.33D-11 R=-5.20D-01 Trust test=-5.20D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00111 0.00175 0.00315 0.00403 0.00736 Eigenvalues --- 0.01212 0.01348 0.01537 0.01631 0.01805 Eigenvalues --- 0.01853 0.01915 0.01974 0.02063 0.02081 Eigenvalues --- 0.02122 0.02161 0.02170 0.02187 0.02208 Eigenvalues --- 0.02228 0.02234 0.02250 0.02255 0.02326 Eigenvalues --- 0.02430 0.02551 0.02577 0.02617 0.02646 Eigenvalues --- 0.02880 0.03467 0.03806 0.05252 0.05615 Eigenvalues --- 0.05697 0.05839 0.06547 0.06628 0.07484 Eigenvalues --- 0.08012 0.08272 0.09170 0.10113 0.12070 Eigenvalues --- 0.13071 0.13430 0.15641 0.15753 0.15913 Eigenvalues --- 0.15965 0.15993 0.16001 0.16013 0.16095 Eigenvalues --- 0.16338 0.17690 0.19717 0.19987 0.20744 Eigenvalues --- 0.21980 0.22458 0.22829 0.22881 0.23677 Eigenvalues --- 0.23889 0.24292 0.24392 0.24545 0.24991 Eigenvalues --- 0.25267 0.25768 0.25854 0.26398 0.28088 Eigenvalues --- 0.28991 0.29893 0.31062 0.31888 0.32544 Eigenvalues --- 0.33206 0.33737 0.34394 0.34942 0.35102 Eigenvalues --- 0.35156 0.35291 0.35364 0.35441 0.35469 Eigenvalues --- 0.35485 0.35618 0.35639 0.35730 0.35890 Eigenvalues --- 0.36023 0.36198 0.36563 0.40067 0.42099 Eigenvalues --- 0.42757 0.43569 0.43699 0.46067 0.46283 Eigenvalues --- 0.46781 0.47863 0.48219 0.49131 0.49286 Eigenvalues --- 0.50501 0.51441 0.51655 0.52481 0.53486 Eigenvalues --- 0.54490 0.56233 0.56859 0.58820 0.60199 Eigenvalues --- 0.64785 0.66671 1.29235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.51533945D-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: 0.81090 0.18910 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 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-0.00000 2.51455 R32 2.79147 -0.00000 -0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 0.00000 -0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 0.00000 0.00000 -0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 -0.00000 -0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 -0.00000 0.00000 0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 0.00000 -0.00000 0.00000 0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 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3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.01023 -0.00000 -0.00000 0.00000 0.00000 0.01023 D2 3.12739 0.00000 0.00000 0.00000 0.00000 3.12739 D3 -0.00897 0.00000 0.00000 -0.00000 -0.00000 -0.00897 D4 3.13822 -0.00000 0.00000 0.00000 0.00000 3.13822 D5 -0.81039 -0.00000 -0.00000 -0.00001 -0.00001 -0.81039 D6 1.74227 0.00000 0.00000 -0.00000 -0.00000 1.74227 D7 2.96362 -0.00000 0.00000 -0.00000 -0.00000 2.96361 D8 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D9 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D10 0.00822 -0.00000 -0.00000 -0.00000 -0.00000 0.00822 D11 -3.12906 0.00000 0.00000 -0.00000 0.00000 -3.12906 D12 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D13 3.12704 0.00000 0.00000 0.00000 0.00000 3.12705 D14 0.00509 -0.00000 0.00000 0.00000 0.00000 0.00509 D15 -3.13706 -0.00000 -0.00000 -0.00000 -0.00000 -3.13706 D16 -0.00572 0.00000 0.00000 0.00000 0.00000 -0.00572 D17 3.13175 -0.00000 -0.00000 0.00000 0.00000 3.13175 D18 -3.13026 -0.00000 -0.00000 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0.00000 0.00001 0.00002 0.00002 3.05693 D55 -2.49216 0.00000 0.00000 0.00001 0.00002 -2.49214 D56 0.50582 0.00000 0.00000 0.00001 0.00001 0.50583 D57 1.22436 0.00000 0.00001 0.00002 0.00003 1.22439 D58 -2.06085 0.00000 0.00001 0.00002 0.00002 -2.06083 D59 -0.20589 -0.00000 0.00000 0.00001 0.00001 -0.20589 D60 -2.56108 0.00000 0.00000 0.00000 0.00001 -2.56108 D61 2.31623 -0.00000 -0.00000 -0.00000 -0.00000 2.31623 D62 -0.03896 -0.00000 -0.00000 -0.00000 -0.00000 -0.03896 D63 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02055 -0.00000 -0.00000 0.00000 0.00000 -0.02054 D66 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 D67 -2.83982 -0.00000 0.00000 0.00000 0.00000 -2.83982 D68 0.48938 0.00000 0.00000 0.00000 0.00001 0.48939 D69 0.49329 0.00000 0.00000 0.00000 0.00000 0.49329 D70 -2.46069 0.00000 0.00000 0.00000 0.00000 -2.46068 D71 -0.26551 0.00000 0.00000 0.00000 0.00000 -0.26551 D72 2.67514 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00181 D91 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D93 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 -0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 -0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 -0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D99 3.13994 0.00000 -0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.426554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704785 5.287719 7.303581 2 9 0 -1.133244 7.890923 3.766118 3 9 0 3.822565 9.715667 3.919570 4 8 0 3.136775 5.682799 4.877093 5 1 0 3.383867 5.429997 3.961545 6 7 0 5.344260 7.383670 0.976049 7 7 0 4.519351 5.987259 2.532671 8 7 0 5.005894 7.108941 3.116851 9 7 0 2.010124 7.549714 8.469475 10 7 0 -0.422575 9.362515 15.450289 11 6 0 4.742478 6.202933 1.250442 12 6 0 5.487713 7.927076 2.170924 13 6 0 4.928920 7.269577 4.559367 14 6 0 3.522453 6.995636 5.054911 15 6 0 2.376003 8.048009 4.911723 16 6 0 1.037586 7.525804 4.551412 17 6 0 0.081557 8.356561 4.102335 18 6 0 0.274768 9.788455 4.207896 19 6 0 1.550857 10.215979 4.186941 20 6 0 2.585932 9.400613 4.372434 21 6 0 3.025125 7.624243 6.286458 22 6 0 2.275294 6.935013 7.356402 23 6 0 1.066968 5.490204 8.883083 24 6 0 1.322284 6.746509 9.352205 25 6 0 0.939915 7.292741 10.667432 26 6 0 0.257108 6.517404 11.611075 27 6 0 -0.095499 7.044563 12.840463 28 6 0 0.233026 8.368264 13.148870 29 6 0 0.915274 9.152611 12.215219 30 6 0 1.262899 8.615106 10.987781 31 6 0 -0.129842 8.918736 14.422300 32 1 0 4.461265 5.483665 0.494707 33 1 0 5.921469 8.890518 2.393956 34 1 0 0.833433 6.470106 4.665972 35 1 0 -0.580749 10.406694 4.473348 36 1 0 3.628596 8.430206 6.690200 37 1 0 0.550484 4.677669 9.371302 38 1 0 -0.004264 5.489165 11.389761 39 1 0 -0.624257 6.436083 13.564824 40 1 0 1.169646 10.178647 12.454670 41 1 0 1.791193 9.216185 10.258710 42 1 0 5.264820 8.271466 4.807239 43 1 0 5.590743 6.540350 5.033394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229218 0.000000 3 F 5.961816 5.283302 0.000000 4 O 2.845088 4.933877 4.201331 0.000000 5 H 3.742828 5.147683 4.308270 0.981423 0.000000 6 N 7.594502 7.071058 4.051923 4.794173 4.071016 7 N 5.583253 6.090743 4.038567 2.738709 1.908283 8 N 5.634082 6.222705 2.973154 2.936995 2.482606 9 N 2.563037 5.667340 5.355178 4.202371 5.167378 10 N 9.354062 11.797902 12.292413 11.747415 12.725759 11 C 6.834156 6.610753 4.506638 4.000178 3.129431 12 C 6.900791 6.810508 3.004919 4.229307 3.723963 13 C 4.674775 6.145336 2.759840 2.414663 2.475608 14 C 3.358187 4.913048 2.962707 1.379822 1.914649 15 C 3.713586 3.694848 2.420329 2.484793 2.961861 16 C 3.609517 2.337200 3.598726 2.812353 3.200841 17 C 4.722355 1.343727 3.984433 4.133233 4.414731 18 C 5.646666 2.403808 3.560238 5.049289 5.359417 19 C 5.833085 3.575944 2.341465 4.851925 5.129947 20 C 5.126787 4.059440 1.354107 3.792130 4.070789 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744090 5.042027 4.683791 2.908120 3.875443 23 C 1.715412 6.065288 7.077027 4.513220 5.439962 24 C 2.543862 6.208355 6.676888 4.944743 5.919674 25 C 3.990067 7.230763 7.727476 6.398917 7.376425 26 C 4.707695 8.084737 9.060938 7.371265 8.335129 27 C 6.081495 9.172621 10.102888 8.701566 9.672021 28 C 6.769286 9.493713 9.994011 9.168739 10.147323 29 C 6.299595 8.784963 8.808357 8.415625 9.384825 30 C 4.983984 7.643190 7.597547 7.032094 8.000713 31 C 8.199165 10.752555 11.250065 10.594954 11.573455 32 H 7.348289 6.913433 5.481557 4.582493 3.630790 33 H 7.407091 7.256101 2.722823 4.920361 4.568585 34 H 3.018985 2.587717 4.475007 2.443319 2.843019 35 H 6.279951 2.671054 4.491476 6.024797 6.383388 36 H 3.735307 5.613930 3.060461 3.328287 4.062845 37 H 2.445412 6.676678 8.112294 5.281771 6.153010 38 H 4.433767 8.072358 9.397430 7.233150 8.164638 39 H 6.778373 9.919187 11.115791 9.496813 10.454675 40 H 7.123290 9.275123 8.949874 9.027841 9.979259 41 H 4.916615 7.243093 6.675376 6.577022 7.518386 42 H 5.273359 6.493379 2.225707 3.351813 3.511001 43 H 4.671563 6.974384 3.801276 2.604186 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631977 6.149756 0.000000 10 N 15.705917 14.236567 13.662378 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204705 14.605942 13 C 3.609113 2.433019 1.453472 4.887411 12.313857 14 C 4.484045 2.893496 2.443258 3.775366 11.367905 15 C 4.974076 3.807955 3.319600 3.611061 10.982774 16 C 5.599184 4.308726 4.240189 4.037030 11.148592 17 C 6.198082 5.269862 5.174633 4.841723 11.403603 18 C 6.475151 5.939019 5.545605 5.117077 11.272050 19 C 5.720290 5.425001 4.768235 5.065569 11.466727 20 C 4.817869 4.332876 3.561526 4.532452 11.479174 21 C 5.799716 4.359282 3.772982 2.408598 9.944045 22 C 7.094276 5.403925 5.045812 1.298885 8.870303 23 C 9.187036 7.245256 7.168325 2.302650 7.767994 24 C 9.313552 7.569923 7.251205 1.377489 6.861097 25 C 10.645630 8.982815 8.577718 2.458129 5.386656 26 C 11.820884 10.043165 9.749498 3.742777 4.826613 27 C 13.056427 11.343073 10.980755 4.877947 3.505863 28 C 13.239022 11.693821 11.180678 5.071967 2.591308 29 C 12.209177 10.805579 10.182831 4.218836 3.507076 30 C 10.881577 9.433924 8.844777 2.834656 4.828398 31 C 14.598763 13.098543 12.548479 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594974 16.203914 33 H 2.148074 3.227087 2.129524 7.349034 14.523688 34 H 5.898957 4.286035 4.496367 4.125140 11.235883 35 H 7.515019 7.022011 6.627657 5.553736 11.027628 36 H 6.057249 4.903721 4.051112 2.561355 9.696409 37 H 10.039074 8.014599 8.054807 3.345516 7.736195 38 H 11.859226 9.957872 9.806446 4.102644 5.627230 39 H 13.964182 12.180580 11.887450 5.843177 3.487070 40 H 12.529885 11.279818 10.551528 4.847625 3.489266 41 H 10.106938 8.806843 8.110544 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952367 12.116574 43 H 4.151385 2.776222 2.082902 5.064217 12.354607 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612092 1.516165 0.000000 15 C 4.733867 4.148415 2.692118 1.562799 0.000000 16 C 5.135428 5.062743 3.899768 2.590203 1.481175 17 C 5.873295 5.756850 4.988721 3.820901 2.452508 18 C 6.446933 5.898202 5.303717 4.366318 2.817750 19 C 5.908809 4.980185 4.497922 3.874426 2.430282 20 C 4.962125 3.929159 3.172673 2.669600 1.471204 21 C 5.507348 4.805588 2.594815 1.469419 1.578237 22 C 6.626137 6.180049 3.870022 2.618386 2.688003 23 C 8.501445 8.398477 6.064269 4.790683 4.901800 24 C 8.810890 8.385424 6.021023 4.834206 4.745746 25 C 10.214053 9.657924 7.295283 6.185319 5.980047 26 C 11.294253 10.884064 8.492241 7.339923 7.191229 27 C 12.587413 12.074359 9.688754 8.585266 8.365413 28 C 12.907224 12.178739 9.850791 8.844016 8.517365 29 C 11.982255 11.103918 8.846877 7.919592 7.529603 30 C 10.617995 9.800990 7.521612 6.551886 6.203150 31 C 14.304298 13.514309 11.206616 10.236482 9.873626 32 H 1.080538 3.135850 4.464263 4.895190 5.516721 33 H 3.149724 1.079865 2.881251 4.052966 4.429368 34 H 5.197871 5.478170 4.174150 2.767360 2.220291 35 H 7.509693 6.948085 6.340769 5.367476 3.807617 36 H 5.982679 4.912567 2.752880 2.177942 2.208630 37 H 9.265399 9.315596 7.003100 5.730341 5.880438 38 H 11.218147 11.004189 8.611646 7.405236 7.360592 39 H 13.435037 13.015383 10.612763 9.482981 9.299248 40 H 12.413950 11.378519 9.215781 8.391883 7.930381 41 H 9.946792 8.985452 6.790959 5.916725 5.504262 42 H 4.147587 2.668041 1.085381 2.173689 2.899330 43 H 3.891546 3.182352 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070466 3.646715 2.647993 22 C 3.122327 4.173996 4.696523 4.618986 3.883265 23 C 4.786220 5.660618 6.399994 6.679884 6.159911 24 C 4.871957 5.629637 6.067507 6.226510 5.782663 25 C 6.121238 6.705892 6.956767 7.135498 6.839553 26 C 7.173900 7.732690 8.093648 8.394700 8.132295 27 C 8.379966 8.837849 9.065718 9.362254 9.189589 28 C 8.676021 9.047811 9.053160 9.244831 9.144821 29 C 7.835521 8.194368 8.058025 8.123297 8.022585 30 C 6.531783 6.990836 6.951258 6.992648 6.791925 31 C 10.036811 10.337428 10.259346 10.453237 10.421489 32 H 5.687598 6.360059 7.060152 6.670672 5.822038 33 H 5.510841 6.108047 5.998492 4.906515 3.911570 34 H 1.081342 2.107538 3.396083 3.843921 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391350 4.388033 3.711104 2.720455 37 H 5.619651 6.443304 7.270276 7.651877 7.172024 38 H 7.210850 7.831725 8.375018 8.754529 8.441055 39 H 9.229886 9.681173 9.979917 10.342312 10.178103 40 H 8.337655 8.617739 8.304356 8.276596 8.242192 41 H 5.999880 6.446919 6.264135 6.158224 5.942547 42 H 4.300112 5.231667 5.249865 4.237856 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339476 7.346274 9.049097 9.481733 10.915906 33 H 5.014363 6.460995 8.788463 8.611998 9.788727 34 H 2.959986 3.087639 4.335755 4.719762 6.058513 35 H 4.902217 5.340558 6.806807 6.389190 7.097591 36 H 1.084787 2.123878 4.473734 3.903868 4.933681 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870286 5.066915 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402271 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478417 6.206915 7.348780 43 H 3.054078 4.067471 6.032201 6.075720 7.344295 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929677 13.252102 13.650156 12.783021 11.407895 33 H 11.075736 12.195940 12.177820 11.026689 9.779158 34 H 6.969134 8.247134 8.713383 8.012094 6.689599 35 H 8.171642 9.030393 8.948862 7.984195 7.003332 36 H 6.264244 7.322201 7.297133 6.197566 4.909166 37 H 2.913293 4.249066 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628214 9.735039 9.742234 8.635573 7.371061 43 H 8.468416 9.671499 9.894814 8.958935 7.647847 31 32 33 34 35 31 C 0.000000 32 H 15.061734 0.000000 33 H 13.464777 4.164852 0.000000 34 H 10.104931 5.615486 6.075241 0.000000 35 H 10.069707 8.092447 6.992960 4.187331 0.000000 36 H 8.611033 6.910830 4.891509 3.968933 5.151653 37 H 6.630390 9.733334 9.761093 5.043116 7.621770 38 H 4.579740 11.774684 11.296371 6.846409 8.505951 39 H 2.672691 14.056941 13.177976 9.017515 9.920816 40 H 2.673503 13.263420 11.200761 8.633083 8.174190 41 H 4.595034 10.788733 8.889296 6.303726 6.365048 42 H 11.044036 5.197641 2.576499 4.785607 6.232283 43 H 11.248705 4.794996 3.549550 4.771994 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628218 2.245094 0.000000 39 H 8.326088 4.696559 2.451927 0.000000 40 H 6.506350 6.336503 4.950084 4.296197 0.000000 41 H 4.089998 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481377 8.878853 10.711916 8.882059 43 H 3.188508 6.905884 8.533023 10.555680 9.373293 41 42 43 41 H 0.000000 42 H 6.532772 0.000000 43 H 6.992896 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193380 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8023052416 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000009 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2507 1762. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2504 1441. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001033 0.000000187 -0.000000447 2 9 0.000000557 0.000001954 -0.000000408 3 9 0.000001236 -0.000000268 0.000000583 4 8 -0.000000615 -0.000000100 0.000000020 5 1 -0.000000526 -0.000000106 -0.000000293 6 7 0.000000604 -0.000000514 0.000000439 7 7 -0.000000042 -0.000000362 0.000000072 8 7 0.000000150 -0.000000682 0.000000299 9 7 -0.000000266 -0.000000189 -0.000000048 10 7 -0.000000306 -0.000000305 -0.000000373 11 6 0.000000167 -0.000000194 0.000000069 12 6 0.000000899 -0.000000735 0.000000535 13 6 0.000000304 -0.000000880 0.000000358 14 6 0.000000008 -0.000000441 0.000000022 15 6 0.000000481 0.000000334 0.000000022 16 6 0.000000334 0.000000740 -0.000000102 17 6 0.000000632 0.000001435 -0.000000116 18 6 0.000001334 0.000001131 0.000000012 19 6 0.000001629 0.000000621 0.000000375 20 6 0.000001175 0.000000322 0.000000265 21 6 0.000000066 -0.000000252 0.000000179 22 6 -0.000000349 -0.000000132 -0.000000045 23 6 -0.000001176 0.000000143 -0.000000393 24 6 -0.000000691 -0.000000002 -0.000000291 25 6 -0.000000658 -0.000000066 -0.000000211 26 6 -0.000001074 0.000000118 -0.000000346 27 6 -0.000001010 0.000000020 -0.000000503 28 6 -0.000000493 -0.000000110 -0.000000175 29 6 -0.000000021 -0.000000345 0.000000002 30 6 -0.000000109 -0.000000149 0.000000045 31 6 -0.000000495 0.000000010 0.000000278 32 1 -0.000000075 -0.000000007 -0.000000032 33 1 0.000001151 -0.000000932 0.000000654 34 1 -0.000000200 0.000000929 -0.000000318 35 1 0.000001517 0.000001639 0.000000045 36 1 0.000000410 -0.000000607 0.000000314 37 1 -0.000001609 0.000000324 -0.000000670 38 1 -0.000001512 0.000000241 -0.000000611 39 1 -0.000001408 0.000000182 -0.000000530 40 1 0.000000389 -0.000000380 0.000000271 41 1 0.000000263 -0.000000356 0.000000220 42 1 0.000000562 -0.000001029 0.000000519 43 1 -0.000000201 -0.000001188 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001954 RMS 0.000000634 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 0.000000049 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 29 33 58 DE= -5.05D-11 DEPred=-2.43D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00086 0.00274 0.00297 0.00384 0.00782 Eigenvalues --- 0.01106 0.01496 0.01562 0.01592 0.01811 Eigenvalues --- 0.01868 0.01884 0.01981 0.02070 0.02096 Eigenvalues --- 0.02123 0.02169 0.02170 0.02201 0.02211 Eigenvalues --- 0.02231 0.02234 0.02253 0.02295 0.02311 Eigenvalues --- 0.02440 0.02551 0.02573 0.02606 0.02650 Eigenvalues --- 0.02813 0.03608 0.03828 0.05249 0.05686 Eigenvalues --- 0.05733 0.05868 0.06537 0.06565 0.07483 Eigenvalues --- 0.07953 0.08290 0.09230 0.10124 0.11480 Eigenvalues --- 0.12939 0.13125 0.15558 0.15762 0.15897 Eigenvalues --- 0.15967 0.15990 0.16000 0.16014 0.16080 Eigenvalues --- 0.16264 0.17747 0.19588 0.20220 0.20852 Eigenvalues --- 0.21983 0.22462 0.22753 0.22882 0.23617 Eigenvalues --- 0.23914 0.24273 0.24335 0.24615 0.24978 Eigenvalues --- 0.25297 0.25626 0.25853 0.26593 0.28261 Eigenvalues --- 0.28876 0.29872 0.31014 0.31857 0.32526 Eigenvalues --- 0.33163 0.33913 0.34401 0.34890 0.35021 Eigenvalues --- 0.35100 0.35297 0.35365 0.35408 0.35468 Eigenvalues --- 0.35494 0.35605 0.35637 0.35769 0.35904 Eigenvalues --- 0.36028 0.36247 0.36677 0.39986 0.42040 Eigenvalues --- 0.42761 0.43082 0.43713 0.46077 0.46262 Eigenvalues --- 0.46779 0.47755 0.48208 0.49081 0.49302 Eigenvalues --- 0.50703 0.51508 0.51656 0.52605 0.53369 Eigenvalues --- 0.54365 0.56440 0.56749 0.58847 0.60452 Eigenvalues --- 0.64746 0.67368 1.31244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.90885376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58990 0.41010 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60749 0.00000 -0.00000 0.00000 0.00000 2.60749 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R10 2.49302 0.00000 -0.00000 0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 0.00000 2.53271 R12 2.74666 0.00000 -0.00000 0.00000 0.00000 2.74666 R13 2.45454 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0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 -0.00000 0.00000 1.79565 A5 1.90722 -0.00000 -0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 -0.00000 0.00000 -0.00000 2.09478 A7 2.28106 -0.00000 0.00000 -0.00000 0.00000 2.28107 A8 1.95535 -0.00000 -0.00000 0.00000 -0.00000 1.95535 A9 1.99863 -0.00000 -0.00000 0.00000 -0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 0.00000 -0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 -0.00000 0.00000 0.00000 2.14510 A15 1.93214 -0.00000 -0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 -0.00000 0.00000 1.88839 A17 1.90143 0.00000 -0.00000 0.00000 0.00000 1.90143 A18 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 0.00000 -0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 -0.00000 0.00000 0.00000 1.97043 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0.00068 D92 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D93 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D94 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D96 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D99 3.13994 0.00000 -0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D105 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.183870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704799 5.287715 7.303583 2 9 0 -1.133244 7.890942 3.766149 3 9 0 3.822575 9.715666 3.919571 4 8 0 3.136775 5.682797 4.877091 5 1 0 3.383867 5.429994 3.961543 6 7 0 5.344239 7.383666 0.976039 7 7 0 4.519353 5.987249 2.532667 8 7 0 5.005890 7.108935 3.116843 9 7 0 2.010132 7.549711 8.469475 10 7 0 -0.422605 9.362521 15.450275 11 6 0 4.742469 6.202924 1.250436 12 6 0 5.487695 7.927074 2.170912 13 6 0 4.928925 7.269570 4.559360 14 6 0 3.522459 6.995633 5.054909 15 6 0 2.376012 8.048011 4.911729 16 6 0 1.037591 7.525812 4.551426 17 6 0 0.081562 8.356575 4.102358 18 6 0 0.274780 9.788468 4.207922 19 6 0 1.550870 10.215986 4.186959 20 6 0 2.585944 9.400616 4.372442 21 6 0 3.025139 7.624239 6.286460 22 6 0 2.275307 6.935010 7.356404 23 6 0 1.066978 5.490200 8.883083 24 6 0 1.322290 6.746506 9.352204 25 6 0 0.939915 7.292740 10.667429 26 6 0 0.257122 6.517397 11.611076 27 6 0 -0.095493 7.044558 12.840462 28 6 0 0.233012 8.368265 13.148862 29 6 0 0.915246 9.152618 12.215205 30 6 0 1.262879 8.615112 10.987770 31 6 0 -0.129865 8.918739 14.422289 32 1 0 4.461257 5.483654 0.494703 33 1 0 5.921443 8.890521 2.393940 34 1 0 0.833435 6.470115 4.665985 35 1 0 -0.580732 10.406710 4.473383 36 1 0 3.628616 8.430198 6.690201 37 1 0 0.550492 4.677666 9.371301 38 1 0 -0.004232 5.489152 11.389770 39 1 0 -0.624241 6.436073 13.564826 40 1 0 1.169603 10.178659 12.454650 41 1 0 1.791163 9.216195 10.258696 42 1 0 5.264827 8.271459 4.807230 43 1 0 5.590749 6.540342 5.033383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229218 0.000000 3 F 5.961817 5.283303 0.000000 4 O 2.845086 4.933879 4.201333 0.000000 5 H 3.742826 5.147692 4.308273 0.981423 0.000000 6 N 7.594495 7.071055 4.051921 4.794169 4.071010 7 N 5.583251 6.090761 4.038576 2.738710 1.908283 8 N 5.634078 6.222708 2.973156 2.936993 2.482603 9 N 2.563037 5.667320 5.355179 4.202371 5.167379 10 N 9.354062 11.797853 12.292412 11.747415 12.725759 11 C 6.834152 6.610765 4.506645 4.000176 3.129428 12 C 6.900785 6.810501 3.004912 4.229303 3.723958 13 C 4.674772 6.145337 2.759842 2.414664 2.475607 14 C 3.358185 4.913049 2.962709 1.379822 1.914649 15 C 3.713587 3.694848 2.420329 2.484793 2.961865 16 C 3.609517 2.337200 3.598727 2.812354 3.200848 17 C 4.722355 1.343727 3.984434 4.133234 4.414740 18 C 5.646667 2.403808 3.560238 5.049290 5.359424 19 C 5.833086 3.575944 2.341465 4.851925 5.129952 20 C 5.126788 4.059441 1.354107 3.792131 4.070794 21 C 2.870049 4.869830 3.257628 2.401662 3.216930 22 C 1.744090 5.042019 4.683793 2.908120 3.875444 23 C 1.715412 6.065274 7.077029 4.513218 5.439960 24 C 2.543862 6.208333 6.676889 4.944742 5.919674 25 C 3.990067 7.230732 7.727476 6.398916 7.376424 26 C 4.707694 8.084716 9.060940 7.371263 8.335127 27 C 6.081494 9.172592 10.102889 8.701565 9.672020 28 C 6.769286 9.493671 9.994011 9.168739 10.147323 29 C 6.299595 8.784912 8.808356 8.415626 9.384826 30 C 4.983984 7.643143 7.597545 7.032095 8.000715 31 C 8.199165 10.752509 11.250065 10.594955 11.573455 32 H 7.348285 6.913453 5.481566 4.582492 3.630789 33 H 7.407084 7.256082 2.722805 4.920356 4.568579 34 H 3.018984 2.587717 4.475007 2.443320 2.843026 35 H 6.279952 2.671056 4.491476 6.024798 6.383395 36 H 3.735306 5.613928 3.060464 3.328286 4.062845 37 H 2.445412 6.676664 8.112295 5.281768 6.153007 38 H 4.433766 8.072351 9.397433 7.233147 8.164635 39 H 6.778372 9.919164 11.115793 9.496811 10.454673 40 H 7.123290 9.275063 8.949872 9.027843 9.979261 41 H 4.916616 7.243039 6.675374 6.577024 7.518388 42 H 5.273358 6.493378 2.225706 3.351814 3.511000 43 H 4.671561 6.974387 3.801276 2.604188 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631980 6.149758 0.000000 10 N 15.705918 14.236572 13.662384 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835434 15.436854 12 C 1.320452 2.198062 1.340252 7.204703 14.605945 13 C 3.609113 2.433019 1.453472 4.887416 12.313867 14 C 4.484042 2.893500 2.443257 3.775367 11.367907 15 C 4.974071 3.807964 3.319599 3.611056 10.982765 16 C 5.599180 4.308739 4.240190 4.037017 11.148568 17 C 6.198080 5.269879 5.174636 4.841706 11.403566 18 C 6.475149 5.939036 5.545607 5.117060 11.272012 19 C 5.720287 5.425015 4.768237 5.065559 11.466704 20 C 4.817866 4.332888 3.561527 4.532448 11.479163 21 C 5.799714 4.359286 3.772981 2.408598 9.944046 22 C 7.094273 5.403928 5.045812 1.298885 8.870303 23 C 9.187030 7.245256 7.168323 2.302650 7.767993 24 C 9.313549 7.569925 7.251206 1.377489 6.861097 25 C 10.645627 8.982818 8.577720 2.458129 5.386656 26 C 11.820880 10.043166 9.749498 3.742776 4.826614 27 C 13.056424 11.343074 10.980757 4.877946 3.505863 28 C 13.239022 11.693825 11.180683 5.071967 2.591308 29 C 12.209178 10.805586 10.182838 4.218836 3.507076 30 C 10.881577 9.433931 8.844783 2.834656 4.828398 31 C 14.598764 13.098548 12.548485 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594975 16.203914 33 H 2.148073 3.227087 2.129525 7.349031 14.523691 34 H 5.898951 4.286046 4.496367 4.125127 11.235860 35 H 7.515017 7.022028 6.627660 5.553717 11.027579 36 H 6.057248 4.903724 4.051112 2.561360 9.696417 37 H 10.039067 8.014597 8.054805 3.345517 7.736194 38 H 11.859221 9.957870 9.806443 4.102644 5.627230 39 H 13.964178 12.180580 11.887450 5.843177 3.487071 40 H 12.529888 11.279827 10.551538 4.847626 3.489265 41 H 10.106940 8.806852 8.110554 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952373 12.116587 43 H 4.151386 2.776217 2.082902 5.064225 12.354624 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073184 3.612087 1.516165 0.000000 15 C 4.733871 4.148407 2.692118 1.562800 0.000000 16 C 5.135435 5.062735 3.899769 2.590204 1.481175 17 C 5.873307 5.756842 4.988723 3.820902 2.452508 18 C 6.446945 5.898194 5.303717 4.366319 2.817749 19 C 5.908819 4.980176 4.497922 3.874426 2.430281 20 C 4.962133 3.929151 3.172673 2.669601 1.471204 21 C 5.507350 4.805584 2.594816 1.469419 1.578238 22 C 6.626137 6.180046 3.870023 2.618386 2.688001 23 C 8.501442 8.398472 6.064270 4.790682 4.901798 24 C 8.810888 8.385422 6.021027 4.834206 4.745742 25 C 10.214052 9.657923 7.295289 6.185320 5.980040 26 C 11.294251 10.884061 8.492244 7.339923 7.191226 27 C 12.587411 12.074358 9.688759 8.585266 8.365408 28 C 12.907224 12.178741 9.850801 8.844018 8.517356 29 C 11.982257 11.103922 8.846889 7.919595 7.529592 30 C 10.617997 9.800992 7.521624 6.551889 6.203139 31 C 14.304300 13.514311 11.206626 10.236484 9.873617 32 H 1.080538 3.135850 4.464263 4.895192 5.516729 33 H 3.149724 1.079865 2.881252 4.052960 4.429353 34 H 5.197876 5.478162 4.174150 2.767360 2.220291 35 H 7.509706 6.948077 6.340769 5.367476 3.807617 36 H 5.982681 4.912564 2.752880 2.177941 2.208630 37 H 9.265394 9.315590 7.003100 5.730340 5.880436 38 H 11.218143 11.004184 8.611644 7.405234 7.360593 39 H 13.435034 13.015381 10.612766 9.482980 9.299245 40 H 12.413954 11.378525 9.215797 8.391886 7.930368 41 H 9.946796 8.985457 6.790974 5.916729 5.504249 42 H 4.147587 2.668042 1.085381 2.173689 2.899328 43 H 3.891545 3.182356 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737815 4.070465 3.646715 2.647994 22 C 3.122321 4.173989 4.696517 4.618983 3.883264 23 C 4.786213 5.660608 6.399985 6.679879 6.159910 24 C 4.871944 5.629619 6.067491 6.226500 5.782659 25 C 6.121221 6.705868 6.956744 7.135483 6.839547 26 C 7.173890 7.732674 8.093634 8.394693 8.132293 27 C 8.379952 8.837827 9.065698 9.362242 9.189585 28 C 8.676000 9.047779 9.053127 9.244811 9.144811 29 C 7.835494 8.194327 8.057982 8.123270 8.022572 30 C 6.531757 6.990797 6.951218 6.992622 6.791912 31 C 10.036789 10.337393 10.259310 10.453215 10.421479 32 H 5.687610 6.360077 7.060171 6.670688 5.822049 33 H 5.510824 6.108028 5.998471 4.906494 3.911550 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305243 2.186172 1.088390 2.159199 3.324192 36 H 3.479322 4.391349 4.388032 3.711104 2.720456 37 H 5.619644 6.443293 7.270267 7.651872 7.172023 38 H 7.210847 7.831720 8.375016 8.754529 8.441057 39 H 9.229875 9.681156 9.979902 10.342304 10.178100 40 H 8.337624 8.617691 8.304305 8.276562 8.242175 41 H 5.999849 6.446873 6.264086 6.158191 5.942530 42 H 4.300110 5.231666 5.249863 4.237853 2.939465 43 H 4.683447 5.875087 6.284205 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339479 7.346275 9.049094 9.481732 10.915905 33 H 5.014356 6.460990 8.788458 8.611995 9.788725 34 H 2.959984 3.087633 4.335746 4.719748 6.058496 35 H 4.902214 5.340550 6.806796 6.389170 7.097562 36 H 1.084787 2.123879 4.473736 3.903872 4.933686 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853332 2.725980 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453726 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149894 6.478419 6.206921 7.348788 43 H 3.054078 4.067474 6.032204 6.075727 7.344306 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252100 13.650157 12.783022 11.407897 33 H 11.075733 12.195939 12.177822 11.026693 9.779161 34 H 6.969122 8.247118 8.713362 8.012068 6.689573 35 H 8.171623 9.030367 8.948819 7.984141 7.003282 36 H 6.264247 7.322205 7.297140 6.197575 4.909175 37 H 2.913292 4.249065 5.290679 5.314699 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628219 9.735047 9.742246 8.635588 7.371076 43 H 8.468421 9.671507 9.894829 8.958955 7.647865 31 32 33 34 35 31 C 0.000000 32 H 15.061735 0.000000 33 H 13.464780 4.164851 0.000000 34 H 10.104908 5.615496 6.075227 0.000000 35 H 10.069661 8.092468 6.992939 4.187331 0.000000 36 H 8.611041 6.910833 4.891505 3.968931 5.151650 37 H 6.630390 9.733329 9.761087 5.043107 7.621760 38 H 4.579740 11.774680 11.296366 6.846404 8.505947 39 H 2.672691 14.056939 13.177974 9.017503 9.920796 40 H 2.673503 13.263423 11.200767 8.633053 8.174124 41 H 4.595033 10.788736 8.889301 6.303698 6.364987 42 H 11.044049 5.197641 2.576500 4.785606 6.232280 43 H 11.248722 4.794993 3.549558 4.771996 7.304079 36 37 38 39 40 36 H 0.000000 37 H 5.544785 0.000000 38 H 6.628218 2.245094 0.000000 39 H 8.326091 4.696558 2.451926 0.000000 40 H 6.506361 6.336503 4.950084 4.296198 0.000000 41 H 4.090009 4.788004 4.288779 4.949116 2.476871 42 H 2.499593 7.481380 8.878854 10.711921 8.882078 43 H 3.188506 6.905887 8.533021 10.555685 9.373318 41 42 43 41 H 0.000000 42 H 6.532790 0.000000 43 H 6.992920 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193388 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028631303 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000005 0.000007 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2338 1827. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3189 1141. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001074 0.000000172 -0.000000401 2 9 0.000000590 0.000001953 -0.000000381 3 9 0.000001466 -0.000000205 0.000000510 4 8 -0.000000486 -0.000000035 -0.000000218 5 1 -0.000000571 -0.000000082 -0.000000137 6 7 0.000000783 -0.000000532 0.000000540 7 7 -0.000000330 -0.000000357 0.000000071 8 7 0.000000427 -0.000000673 0.000000421 9 7 -0.000000197 -0.000000139 0.000000008 10 7 -0.000000379 -0.000000165 0.000000043 11 6 0.000000225 -0.000000134 0.000000004 12 6 0.000000783 -0.000000748 0.000000249 13 6 0.000000082 -0.000000763 0.000000324 14 6 -0.000000181 -0.000000401 0.000000175 15 6 0.000000561 0.000000169 0.000000146 16 6 0.000000170 0.000000916 -0.000000220 17 6 0.000000834 0.000001189 -0.000000181 18 6 0.000001433 0.000001434 0.000000076 19 6 0.000001303 0.000000757 0.000000354 20 6 0.000001046 -0.000000015 0.000000441 21 6 0.000000090 -0.000000203 0.000000028 22 6 -0.000000285 -0.000000228 -0.000000157 23 6 -0.000001148 0.000000150 -0.000000534 24 6 -0.000000708 0.000000028 -0.000000230 25 6 -0.000000604 -0.000000033 -0.000000217 26 6 -0.000001180 0.000000134 -0.000000428 27 6 -0.000001041 0.000000270 -0.000000274 28 6 -0.000000530 -0.000000076 0.000000005 29 6 -0.000000084 -0.000000334 0.000000265 30 6 -0.000000047 -0.000000277 0.000000083 31 6 -0.000000314 -0.000000297 -0.000000506 32 1 -0.000000095 -0.000000036 0.000000019 33 1 0.000001212 -0.000000991 0.000000766 34 1 -0.000000199 0.000000955 -0.000000355 35 1 0.000001576 0.000001497 -0.000000013 36 1 0.000000331 -0.000000606 0.000000405 37 1 -0.000001600 0.000000330 -0.000000635 38 1 -0.000001562 0.000000268 -0.000000660 39 1 -0.000001391 0.000000231 -0.000000586 40 1 0.000000407 -0.000000483 0.000000264 41 1 0.000000293 -0.000000372 0.000000159 42 1 0.000000578 -0.000001016 0.000000513 43 1 -0.000000187 -0.000001252 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001953 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000078 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 29 33 59 DE= 2.27D-11 DEPred=-4.18D-12 R=-5.43D+00 Trust test=-5.43D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00058 0.00230 0.00329 0.00599 0.00910 Eigenvalues --- 0.01224 0.01490 0.01561 0.01589 0.01806 Eigenvalues --- 0.01869 0.01901 0.01978 0.02068 0.02099 Eigenvalues --- 0.02124 0.02161 0.02170 0.02174 0.02205 Eigenvalues --- 0.02220 0.02234 0.02258 0.02266 0.02333 Eigenvalues --- 0.02447 0.02556 0.02575 0.02619 0.02650 Eigenvalues --- 0.02820 0.03160 0.03811 0.05271 0.05678 Eigenvalues --- 0.05827 0.05898 0.06563 0.06607 0.07488 Eigenvalues --- 0.07948 0.08415 0.09210 0.10293 0.11737 Eigenvalues --- 0.12998 0.13263 0.15660 0.15780 0.15925 Eigenvalues --- 0.15970 0.15988 0.16000 0.16015 0.16108 Eigenvalues --- 0.16337 0.17793 0.19617 0.20271 0.20951 Eigenvalues --- 0.22013 0.22461 0.22882 0.23001 0.23588 Eigenvalues --- 0.23941 0.24283 0.24424 0.24665 0.24990 Eigenvalues --- 0.25301 0.25730 0.25875 0.27104 0.28330 Eigenvalues --- 0.29174 0.29922 0.31585 0.32158 0.32646 Eigenvalues --- 0.33171 0.34055 0.34424 0.34890 0.35028 Eigenvalues --- 0.35109 0.35313 0.35364 0.35433 0.35470 Eigenvalues --- 0.35528 0.35638 0.35668 0.35808 0.35942 Eigenvalues --- 0.36048 0.36309 0.36730 0.40111 0.42092 Eigenvalues --- 0.42761 0.43570 0.44298 0.46086 0.46483 Eigenvalues --- 0.46872 0.47998 0.48415 0.49289 0.49978 Eigenvalues --- 0.50813 0.51520 0.52467 0.52611 0.53570 Eigenvalues --- 0.55581 0.56618 0.57182 0.58897 0.60555 Eigenvalues --- 0.64999 0.67358 1.27978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.10693160D-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= 5.79733823D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 0.00000 -0.00000 -0.00000 2.79901 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 -0.00000 -0.00000 2.73768 R29 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28107 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 -0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A26 2.03505 -0.00000 0.00000 -0.00000 -0.00000 2.03505 A27 2.15078 0.00000 0.00000 -0.00000 -0.00000 2.15078 A28 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A29 2.08160 0.00000 0.00000 0.00001 0.00001 2.08161 A30 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A31 2.10157 0.00000 0.00000 -0.00000 -0.00000 2.10157 A32 2.08177 -0.00000 0.00000 0.00000 0.00000 2.08177 A33 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A34 2.10896 -0.00000 0.00000 -0.00000 -0.00000 2.10896 A35 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A36 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A37 2.02556 -0.00000 0.00000 0.00000 0.00000 2.02557 A38 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 A39 2.17560 0.00000 0.00000 0.00000 0.00000 2.17560 A40 2.14205 -0.00000 0.00000 -0.00000 -0.00000 2.14205 A41 2.05648 0.00000 0.00000 -0.00000 -0.00000 2.05648 A42 2.11906 -0.00000 0.00000 -0.00000 -0.00000 2.11906 A43 2.09840 0.00000 0.00000 0.00000 0.00000 2.09841 A44 2.18862 0.00000 0.00000 -0.00000 -0.00000 2.18862 A45 2.02805 0.00000 0.00000 0.00000 0.00000 2.02806 A46 2.15008 0.00000 0.00000 0.00000 0.00000 2.15008 A47 1.93212 0.00000 0.00000 -0.00000 -0.00000 1.93211 A48 1.93849 -0.00000 0.00000 -0.00000 -0.00000 1.93849 A49 1.98904 -0.00000 0.00000 0.00000 0.00000 1.98904 A50 2.19543 0.00000 0.00000 0.00000 0.00000 2.19543 A51 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A52 1.93426 0.00000 0.00000 -0.00000 -0.00000 1.93426 A53 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A54 2.24818 -0.00000 0.00000 -0.00000 -0.00000 2.24818 A55 1.99302 -0.00000 0.00000 -0.00000 -0.00000 1.99302 A56 2.07723 -0.00000 0.00000 0.00000 0.00000 2.07723 A57 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A58 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A59 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A60 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A61 2.10898 -0.00000 0.00000 -0.00000 -0.00000 2.10898 A62 2.10098 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-0.00897 D4 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D5 -0.81039 -0.00000 0.00000 -0.00002 -0.00002 -0.81041 D6 1.74228 -0.00000 0.00000 -0.00002 -0.00002 1.74225 D7 2.96362 0.00000 0.00000 -0.00002 -0.00002 2.96360 D8 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D9 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D10 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D11 -3.12906 -0.00000 0.00000 -0.00000 -0.00000 -3.12906 D12 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D13 3.12705 0.00000 0.00000 0.00000 0.00000 3.12705 D14 0.00509 0.00000 0.00000 -0.00000 -0.00000 0.00509 D15 -3.13706 -0.00000 0.00000 0.00000 0.00000 -3.13706 D16 -0.00572 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D17 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D18 -3.13026 -0.00000 0.00000 -0.00000 -0.00000 -3.13027 D19 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D20 -0.87587 0.00000 0.00000 0.00003 0.00003 -0.87583 D21 -3.03020 0.00000 0.00000 0.00003 0.00003 -3.03017 D22 1.18213 0.00000 0.00000 0.00003 0.00003 1.18216 D23 2.24714 0.00000 0.00000 0.00003 0.00003 2.24717 D24 0.09280 0.00000 0.00000 0.00003 0.00003 0.09283 D25 -1.97805 0.00000 0.00000 0.00003 0.00003 -1.97802 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 -3.12713 0.00000 0.00000 0.00000 0.00000 -3.12713 D28 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D29 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D30 1.14516 0.00000 0.00000 0.00001 0.00001 1.14517 D31 -1.36189 0.00000 0.00000 0.00001 0.00001 -1.36188 D32 -2.66997 -0.00000 0.00000 0.00001 0.00001 -2.66996 D33 -3.02543 0.00000 0.00000 0.00001 0.00001 -3.02542 D34 0.75071 0.00000 0.00000 0.00001 0.00001 0.75072 D35 -0.55737 0.00000 0.00000 0.00001 0.00001 -0.55736 D36 -0.92898 0.00000 0.00000 0.00001 0.00001 -0.92897 D37 2.84716 0.00000 0.00000 0.00001 0.00001 2.84717 D38 1.53908 -0.00000 0.00000 0.00001 0.00001 1.53909 D39 -0.04210 -0.00000 0.00000 -0.00001 -0.00001 -0.04211 D40 -2.56499 0.00000 0.00000 0.00000 0.00000 -2.56499 D41 2.45232 -0.00000 0.00000 -0.00001 -0.00001 2.45231 D42 -0.07057 0.00000 0.00000 -0.00000 -0.00000 -0.07057 D43 0.09847 0.00000 0.00000 0.00001 0.00001 0.09848 D44 2.66864 -0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35732 0.00000 0.00000 0.00001 0.00001 -2.35731 D46 0.21285 0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86660 0.00000 0.00000 0.00002 0.00002 -2.86658 D48 0.28900 0.00000 0.00000 0.00002 0.00002 0.28902 D49 -0.27285 0.00000 0.00000 0.00001 0.00001 -0.27284 D50 2.88275 -0.00000 0.00000 0.00001 0.00001 2.88276 D51 2.30172 0.00000 0.00000 0.00002 0.00002 2.30174 D52 -0.82586 0.00000 0.00000 0.00002 0.00002 -0.82585 D53 0.05897 -0.00000 0.00000 -0.00002 -0.00002 0.05894 D54 3.05693 -0.00000 0.00000 -0.00002 -0.00002 3.05692 D55 -2.49214 0.00000 0.00000 -0.00001 -0.00001 -2.49215 D56 0.50583 -0.00000 0.00000 -0.00001 -0.00001 0.50582 D57 1.22439 -0.00000 0.00000 -0.00002 -0.00002 1.22437 D58 -2.06083 -0.00000 0.00000 -0.00002 -0.00002 -2.06085 D59 -0.20589 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0.00000 -0.00001 -0.00001 1.22914 D78 -1.93829 -0.00000 0.00000 -0.00001 -0.00001 -1.93830 D79 -2.70129 -0.00000 0.00000 -0.00001 -0.00001 -2.70130 D80 0.41446 -0.00000 0.00000 -0.00001 -0.00001 0.41445 D81 0.00641 0.00000 0.00000 -0.00000 -0.00000 0.00641 D82 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D83 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D84 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00012 D85 -3.12575 -0.00000 0.00000 -0.00001 -0.00001 -3.12576 D86 0.01589 -0.00000 0.00000 -0.00001 -0.00001 0.01588 D87 0.01619 -0.00000 0.00000 -0.00001 -0.00001 0.01617 D88 -3.12536 -0.00000 0.00000 -0.00001 -0.00001 -3.12537 D89 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D90 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D91 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D93 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D94 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.970155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704788 5.287715 7.303589 2 9 0 -1.133233 7.890914 3.766087 3 9 0 3.822577 9.715663 3.919593 4 8 0 3.136771 5.682796 4.877098 5 1 0 3.383850 5.430000 3.961545 6 7 0 5.344263 7.383685 0.976054 7 7 0 4.519315 5.987282 2.532662 8 7 0 5.005889 7.108944 3.116854 9 7 0 2.010123 7.549712 8.469479 10 7 0 -0.422579 9.362518 15.450291 11 6 0 4.742449 6.202962 1.250435 12 6 0 5.487730 7.927075 2.170934 13 6 0 4.928919 7.269569 4.559371 14 6 0 3.522452 6.995632 5.054916 15 6 0 2.376001 8.048007 4.911727 16 6 0 1.037588 7.525801 4.551409 17 6 0 0.081565 8.356555 4.102312 18 6 0 0.274775 9.788449 4.207861 19 6 0 1.550864 10.215975 4.186921 20 6 0 2.585936 9.400609 4.372435 21 6 0 3.025123 7.624241 6.286462 22 6 0 2.275294 6.935010 7.356407 23 6 0 1.066974 5.490200 8.883092 24 6 0 1.322287 6.746507 9.352212 25 6 0 0.939917 7.292740 10.667438 26 6 0 0.257119 6.517401 11.611085 27 6 0 -0.095489 7.044561 12.840472 28 6 0 0.233026 8.368265 13.148874 29 6 0 0.915265 9.152615 12.215218 30 6 0 1.262892 8.615109 10.987781 31 6 0 -0.129844 8.918738 14.422303 32 1 0 4.461216 5.483710 0.494693 33 1 0 5.921513 8.890503 2.393977 34 1 0 0.833431 6.470105 4.665980 35 1 0 -0.580746 10.406690 4.473292 36 1 0 3.628594 8.430205 6.690203 37 1 0 0.550494 4.677665 9.371313 38 1 0 -0.004244 5.489159 11.389775 39 1 0 -0.624239 6.436079 13.564837 40 1 0 1.169628 10.178654 12.454665 41 1 0 1.791178 9.216190 10.258707 42 1 0 5.264827 8.271454 4.807250 43 1 0 5.590738 6.540333 5.033392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229237 0.000000 3 F 5.961810 5.283306 0.000000 4 O 2.845087 4.933869 4.201328 0.000000 5 H 3.742826 5.147653 4.308265 0.981423 0.000000 6 N 7.594508 7.071034 4.051922 4.794183 4.071027 7 N 5.583251 6.090685 4.038545 2.738707 1.908284 8 N 5.634082 6.222684 2.973147 2.936998 2.482612 9 N 2.563037 5.667362 5.355165 4.202370 5.167376 10 N 9.354062 11.797935 12.292398 11.747414 12.725757 11 C 6.834159 6.610698 4.506622 4.000183 3.129437 12 C 6.900798 6.810505 3.004928 4.229317 3.723974 13 C 4.674772 6.145328 2.759834 2.414662 2.475611 14 C 3.358186 4.913045 2.962701 1.379822 1.914648 15 C 3.713588 3.694847 2.420328 2.484792 2.961852 16 C 3.609525 2.337200 3.598729 2.812350 3.200823 17 C 4.722373 1.343727 3.984436 4.133227 4.414705 18 C 5.646687 2.403807 3.560238 5.049286 5.359393 19 C 5.833100 3.575946 2.341465 4.851923 5.129931 20 C 5.126790 4.059440 1.354107 3.792128 4.070778 21 C 2.870049 4.869838 3.257614 2.401662 3.216927 22 C 1.744089 5.042043 4.683781 2.908119 3.875441 23 C 1.715412 6.065317 7.077019 4.513218 5.439960 24 C 2.543862 6.208384 6.676877 4.944742 5.919672 25 C 3.990067 7.230795 7.727463 6.398916 7.376423 26 C 4.707695 8.084776 9.060928 7.371264 8.335127 27 C 6.081495 9.172660 10.102876 8.701565 9.672019 28 C 6.769286 9.493746 9.993998 9.168738 10.147321 29 C 6.299595 8.784990 8.808342 8.415625 9.384823 30 C 4.983984 7.643215 7.597532 7.032093 8.000711 31 C 8.199164 10.752588 11.250050 10.594953 11.573452 32 H 7.348290 6.913358 5.481536 4.582496 3.630794 33 H 7.407100 7.256122 2.722853 4.920372 4.568598 34 H 3.018988 2.587715 4.475012 2.443318 2.843006 35 H 6.279980 2.671050 4.491476 6.024797 6.383365 36 H 3.735306 5.613936 3.060443 3.328287 4.062844 37 H 2.445413 6.676710 8.112287 5.281769 6.153008 38 H 4.433767 8.072401 9.397421 7.233148 8.164636 39 H 6.778373 9.919229 11.115780 9.496812 10.454673 40 H 7.123290 9.275144 8.949857 9.027841 9.979257 41 H 4.916615 7.243110 6.675359 6.577021 7.518383 42 H 5.273355 6.493381 2.225705 3.351813 3.511004 43 H 4.671557 6.974375 3.801271 2.604179 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631970 6.149755 0.000000 10 N 15.705915 14.236561 13.662377 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835428 15.436847 12 C 1.320452 2.198062 1.340252 7.204708 14.605943 13 C 3.609113 2.433020 1.453472 4.887412 12.313858 14 C 4.484048 2.893487 2.443258 3.775365 11.367904 15 C 4.974075 3.807930 3.319596 3.611061 10.982774 16 C 5.599180 4.308689 4.240180 4.037036 11.148598 17 C 6.198060 5.269808 5.174613 4.841743 11.403629 18 C 6.475120 5.938963 5.545582 5.117105 11.272087 19 C 5.720263 5.424954 4.768216 5.065587 11.466750 20 C 4.817858 4.332842 3.561515 4.532455 11.479177 21 C 5.799716 4.359272 3.772980 2.408597 9.944045 22 C 7.094278 5.403918 5.045811 1.298885 8.870303 23 C 9.187041 7.245254 7.168325 2.302650 7.767993 24 C 9.313555 7.569918 7.251205 1.377489 6.861097 25 C 10.645630 8.982810 8.577717 2.458129 5.386656 26 C 11.820886 10.043161 9.749497 3.742777 4.826613 27 C 13.056428 11.343068 10.980754 4.877947 3.505862 28 C 13.239021 11.693815 11.180677 5.071967 2.591308 29 C 12.209175 10.805573 10.182831 4.218836 3.507076 30 C 10.881575 9.433918 8.844776 2.834656 4.828398 31 C 14.598762 13.098537 12.548478 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594966 16.203905 33 H 2.148074 3.227087 2.129524 7.349042 14.523693 34 H 5.898965 4.286012 4.496366 4.125137 11.235879 35 H 7.514983 7.021954 6.627635 5.553777 11.027685 36 H 6.057245 4.903713 4.051111 2.561354 9.696409 37 H 10.039081 8.014598 8.054808 3.345517 7.736194 38 H 11.859230 9.957869 9.806445 4.102644 5.627229 39 H 13.964184 12.180577 11.887449 5.843177 3.487069 40 H 12.529881 11.279811 10.551528 4.847626 3.489266 41 H 10.106935 8.806835 8.110544 2.454877 5.645766 42 H 3.933511 3.308622 2.067830 4.952365 12.116572 43 H 4.151383 2.776231 2.082903 5.064222 12.354615 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073180 3.612098 1.516165 0.000000 15 C 4.733849 4.148425 2.692120 1.562800 0.000000 16 C 5.135400 5.062751 3.899766 2.590202 1.481175 17 C 5.873245 5.756847 4.988716 3.820899 2.452507 18 C 6.446875 5.898193 5.303713 4.366318 2.817750 19 C 5.908760 4.980179 4.497920 3.874427 2.430284 20 C 4.962095 3.929163 3.172672 2.669598 1.471204 21 C 5.507342 4.805592 2.594817 1.469419 1.578237 22 C 6.626134 6.180054 3.870021 2.618385 2.688004 23 C 8.501447 8.398482 6.064267 4.790682 4.901802 24 C 8.810887 8.385428 6.021022 4.834205 4.745748 25 C 10.214050 9.657927 7.295283 6.185318 5.980048 26 C 11.294252 10.884067 8.492240 7.339922 7.191231 27 C 12.587410 12.074362 9.688753 8.585265 8.365415 28 C 12.907219 12.178741 9.850792 8.844016 8.517365 29 C 11.982248 11.103920 8.846880 7.919592 7.529601 30 C 10.617989 9.800992 7.521615 6.551886 6.203149 31 C 14.304293 13.514310 11.206617 10.236481 9.873626 32 H 1.080538 3.135850 4.464264 4.895184 5.516696 33 H 3.149724 1.079865 2.881250 4.052977 4.429393 34 H 5.197859 5.478185 4.174150 2.767360 2.220290 35 H 7.509631 6.948075 6.340769 5.367480 3.807620 36 H 5.982672 4.912567 2.752883 2.177941 2.208628 37 H 9.265403 9.315601 7.003097 5.730340 5.880442 38 H 11.218148 11.004192 8.611642 7.405234 7.360596 39 H 13.435036 13.015386 10.612761 9.482980 9.299251 40 H 12.413942 11.378520 9.215786 8.391883 7.930378 41 H 9.946784 8.985454 6.790963 5.916725 5.504259 42 H 4.147587 2.668042 1.085381 2.173690 2.899337 43 H 3.891552 3.182346 1.092924 2.117915 3.552804 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762850 2.371380 1.345964 0.000000 20 C 2.438098 2.726699 2.349249 1.330643 0.000000 21 C 2.640150 3.737824 4.070478 3.646724 2.647993 22 C 3.122333 4.174011 4.696544 4.619001 3.883267 23 C 4.786231 5.660643 6.400024 6.679904 6.159916 24 C 4.871966 5.629662 6.067540 6.226531 5.782667 25 C 6.121247 6.705919 6.956803 7.135520 6.839557 26 C 7.173912 7.732721 8.093688 8.394727 8.132301 27 C 8.379977 8.837880 9.065759 9.362280 9.189595 28 C 8.676029 9.047838 9.053198 9.244854 9.144824 29 C 7.835525 8.194390 8.058057 8.123317 8.022586 30 C 6.531787 6.990857 6.951289 6.992668 6.791926 31 C 10.036818 10.337455 10.259383 10.453260 10.421492 32 H 5.687558 6.359992 7.060077 6.670610 5.821998 33 H 5.510867 6.108069 5.998511 4.906537 3.911596 34 H 1.081342 2.107538 3.396082 3.843924 3.427141 35 H 3.305243 2.186170 1.088390 2.159200 3.324192 36 H 3.479324 4.391357 4.388046 3.711112 2.720453 37 H 5.619663 6.443330 7.270308 7.651898 7.172030 38 H 7.210865 7.831759 8.375061 8.754557 8.441062 39 H 9.229899 9.681207 9.979960 10.342340 10.178109 40 H 8.337656 8.617757 8.304384 8.276613 8.242191 41 H 5.999880 6.446934 6.264160 6.158239 5.942545 42 H 4.300116 5.231671 5.249872 4.237864 2.939475 43 H 4.683441 5.875079 6.284204 5.526974 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127296 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339466 7.346268 9.049097 9.481728 10.915900 33 H 5.014373 6.461005 8.788471 8.612005 9.788733 34 H 2.959983 3.087637 4.335757 4.719761 6.058512 35 H 4.902234 5.340588 6.806849 6.389236 7.097644 36 H 1.084787 2.123877 4.473733 3.903867 4.933680 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870286 5.066915 4.650972 3.402260 40 H 6.929258 6.142960 5.894766 4.629056 3.402271 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761019 4.149890 6.478412 6.206912 7.348777 43 H 3.054083 4.067473 6.032197 6.075721 7.344299 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929674 13.252097 13.650149 12.783010 11.407885 33 H 11.075742 12.195946 12.177826 11.026696 9.779165 34 H 6.969136 8.247134 8.713380 8.012088 6.689593 35 H 8.171700 9.030454 8.948918 7.984246 7.003381 36 H 6.264243 7.322200 7.297133 6.197566 4.909166 37 H 2.913293 4.249065 5.290679 5.314700 4.315548 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628209 9.735035 9.742232 8.635573 7.371061 43 H 8.468415 9.671501 9.894820 8.958945 7.647856 31 32 33 34 35 31 C 0.000000 32 H 15.061726 0.000000 33 H 13.464782 4.164852 0.000000 34 H 10.104927 5.615464 6.075270 0.000000 35 H 10.069764 8.092365 6.992979 4.187330 0.000000 36 H 8.611033 6.910821 4.891515 3.968930 5.151673 37 H 6.630390 9.733337 9.761100 5.043120 7.621814 38 H 4.579740 11.774684 11.296377 6.846413 8.506011 39 H 2.672690 14.056939 13.177981 9.017517 9.920879 40 H 2.673502 13.263408 11.200767 8.633075 8.174236 41 H 4.595034 10.788720 8.889304 6.303718 6.365089 42 H 11.044034 5.197640 2.576499 4.785612 6.232294 43 H 11.248712 4.795004 3.549538 4.771990 7.304084 36 37 38 39 40 36 H 0.000000 37 H 5.544782 0.000000 38 H 6.628216 2.245094 0.000000 39 H 8.326087 4.696558 2.451927 0.000000 40 H 6.506351 6.336503 4.950084 4.296197 0.000000 41 H 4.089999 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481372 8.878846 10.711910 8.882061 43 H 3.188518 6.905878 8.533018 10.555679 9.373307 41 42 43 41 H 0.000000 42 H 6.532774 0.000000 43 H 6.992910 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193383 0.0637133 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8023595960 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000015 -0.000010 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2458 1673. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1875 37. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001092 0.000000043 -0.000000440 2 9 0.000000550 0.000001924 -0.000000415 3 9 0.000001094 -0.000000339 0.000000586 4 8 -0.000000594 -0.000000125 -0.000000118 5 1 -0.000000537 -0.000000078 -0.000000205 6 7 0.000000641 -0.000000428 0.000000108 7 7 0.000000150 -0.000000308 0.000000046 8 7 0.000000035 -0.000000711 0.000000235 9 7 -0.000000269 -0.000000189 -0.000000033 10 7 -0.000000344 -0.000000196 -0.000000142 11 6 0.000000078 -0.000000388 0.000000368 12 6 0.000000793 -0.000000739 0.000000802 13 6 0.000000288 -0.000000921 0.000000334 14 6 -0.000000001 -0.000000447 -0.000000042 15 6 0.000000657 0.000000347 -0.000000006 16 6 0.000000229 0.000000809 -0.000000106 17 6 0.000000601 0.000001455 -0.000000119 18 6 0.000001311 0.000001134 0.000000036 19 6 0.000001630 0.000000529 0.000000384 20 6 0.000001299 0.000000498 0.000000179 21 6 0.000000179 -0.000000266 0.000000245 22 6 -0.000000430 -0.000000029 0.000000024 23 6 -0.000001191 0.000000212 -0.000000463 24 6 -0.000000690 -0.000000032 -0.000000227 25 6 -0.000000664 -0.000000031 -0.000000230 26 6 -0.000001032 0.000000092 -0.000000413 27 6 -0.000001026 0.000000067 -0.000000435 28 6 -0.000000483 -0.000000137 -0.000000165 29 6 -0.000000008 -0.000000294 0.000000026 30 6 -0.000000152 -0.000000201 -0.000000005 31 6 -0.000000469 -0.000000115 0.000000032 32 1 -0.000000013 0.000000011 -0.000000050 33 1 0.000001135 -0.000000860 0.000000646 34 1 -0.000000165 0.000000865 -0.000000375 35 1 0.000001546 0.000001660 0.000000145 36 1 0.000000463 -0.000000616 0.000000281 37 1 -0.000001620 0.000000331 -0.000000702 38 1 -0.000001516 0.000000248 -0.000000588 39 1 -0.000001425 0.000000171 -0.000000558 40 1 0.000000421 -0.000000390 0.000000266 41 1 0.000000280 -0.000000347 0.000000246 42 1 0.000000535 -0.000001056 0.000000522 43 1 -0.000000193 -0.000001151 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000067 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 29 33 60 DE= 1.36D-11 DEPred=-2.97D-11 R=-4.59D-01 Trust test=-4.59D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00083 0.00206 0.00271 0.00531 0.00759 Eigenvalues --- 0.01247 0.01391 0.01523 0.01609 0.01776 Eigenvalues --- 0.01844 0.01891 0.01981 0.02066 0.02079 Eigenvalues --- 0.02122 0.02167 0.02171 0.02179 0.02211 Eigenvalues --- 0.02227 0.02234 0.02246 0.02258 0.02308 Eigenvalues --- 0.02442 0.02544 0.02565 0.02590 0.02661 Eigenvalues --- 0.02785 0.03269 0.03792 0.05287 0.05692 Eigenvalues --- 0.05778 0.05905 0.06569 0.06642 0.07490 Eigenvalues --- 0.07986 0.08378 0.09224 0.10338 0.11488 Eigenvalues --- 0.13049 0.13291 0.15629 0.15784 0.15918 Eigenvalues --- 0.15970 0.15987 0.16000 0.16016 0.16118 Eigenvalues --- 0.16325 0.17735 0.19752 0.20333 0.20881 Eigenvalues --- 0.21984 0.22482 0.22894 0.22962 0.23628 Eigenvalues --- 0.23940 0.24289 0.24385 0.24685 0.24993 Eigenvalues --- 0.25333 0.25651 0.25877 0.26771 0.28299 Eigenvalues --- 0.29023 0.29907 0.30964 0.31958 0.32561 Eigenvalues --- 0.33166 0.34014 0.34418 0.34915 0.35016 Eigenvalues --- 0.35117 0.35318 0.35362 0.35446 0.35469 Eigenvalues --- 0.35490 0.35610 0.35650 0.35762 0.35898 Eigenvalues --- 0.36017 0.36238 0.36691 0.39976 0.42065 Eigenvalues --- 0.42762 0.43378 0.44117 0.46076 0.46301 Eigenvalues --- 0.46836 0.47875 0.48296 0.49231 0.49508 Eigenvalues --- 0.50770 0.51558 0.51657 0.52526 0.53475 Eigenvalues --- 0.54743 0.56357 0.56923 0.58872 0.60597 Eigenvalues --- 0.64844 0.67406 1.30800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-9.80679601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73909 0.26091 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 -0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 -0.00000 0.00000 2.77680 R23 2.79901 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73768 -0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 -0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 0.00000 0.00000 -0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 -0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 -0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 -0.00000 -0.00000 0.00000 -0.00000 2.61413 R40 2.04804 0.00000 -0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 -0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 -0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 -0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 -0.00000 0.00000 2.70984 R45 2.61600 -0.00000 -0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 -0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 -0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 -0.00000 -0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 0.00000 -0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 -0.00000 -0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 -0.00000 0.00000 2.28106 A8 1.95535 -0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 -0.00000 -0.00000 -0.00000 2.15876 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 -0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 -0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 -0.00000 -0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 0.00000 -0.00000 0.00000 0.00000 1.90143 A18 1.95976 -0.00000 -0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 -0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 0.00000 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2.12092 A59 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A60 2.07396 0.00000 0.00000 -0.00000 0.00000 2.07396 A61 2.10898 -0.00000 0.00000 -0.00000 -0.00000 2.10898 A62 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A63 2.07323 -0.00000 -0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A65 2.09948 -0.00000 -0.00000 -0.00000 -0.00000 2.09948 A66 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 -0.00000 -0.00000 0.00000 -0.00000 2.09294 A68 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 -0.00000 -0.00000 -0.00000 -0.00000 2.09607 A70 2.09108 0.00000 0.00000 -0.00000 -0.00000 2.09108 A71 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09961 -0.00000 -0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 -0.00000 -0.00000 0.00000 0.00000 2.10863 A74 2.07541 0.00000 0.00000 0.00000 0.00000 2.07542 A75 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A76 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A77 3.14197 -0.00000 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0.00000 0.00000 0.00002 0.00002 3.05694 D55 -2.49215 -0.00000 0.00000 0.00001 0.00001 -2.49214 D56 0.50582 0.00000 0.00000 0.00001 0.00001 0.50583 D57 1.22437 0.00000 0.00001 0.00002 0.00003 1.22439 D58 -2.06085 0.00000 0.00001 0.00002 0.00002 -2.06082 D59 -0.20589 0.00000 0.00000 0.00000 0.00000 -0.20589 D60 -2.56108 0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 -0.00000 -0.00000 -0.00001 -0.00001 2.31622 D62 -0.03896 -0.00000 -0.00000 -0.00001 -0.00001 -0.03897 D63 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 0.00000 0.00000 0.00000 0.00001 -0.20196 D65 -0.02055 -0.00000 -0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 D67 -2.83983 0.00000 0.00000 0.00000 0.00001 -2.83982 D68 0.48938 0.00000 0.00000 0.00000 0.00001 0.48939 D69 0.49329 0.00000 0.00000 0.00000 0.00000 0.49329 D70 -2.46069 0.00000 0.00000 0.00000 0.00000 -2.46068 D71 -0.26550 -0.00000 -0.00000 -0.00000 -0.00000 -0.26551 D72 2.67514 -0.00000 -0.00000 -0.00000 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0.00181 D91 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D92 -3.13983 0.00000 0.00000 -0.00000 0.00000 -3.13983 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 -0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D99 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.533672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704780 5.287721 7.303577 2 9 0 -1.133246 7.890914 3.766133 3 9 0 3.822560 9.715667 3.919564 4 8 0 3.136784 5.682796 4.877097 5 1 0 3.383868 5.429997 3.961546 6 7 0 5.344263 7.383671 0.976047 7 7 0 4.519350 5.987263 2.532670 8 7 0 5.005892 7.108945 3.116849 9 7 0 2.010124 7.549714 8.469473 10 7 0 -0.422570 9.362515 15.450290 11 6 0 4.742480 6.202935 1.250441 12 6 0 5.487714 7.927078 2.170922 13 6 0 4.928923 7.269580 4.559366 14 6 0 3.522458 6.995634 5.054912 15 6 0 2.376005 8.048005 4.911722 16 6 0 1.037589 7.525798 4.551416 17 6 0 0.081556 8.356554 4.102344 18 6 0 0.274765 9.788448 4.207906 19 6 0 1.550853 10.215975 4.186946 20 6 0 2.585930 9.400610 4.372433 21 6 0 3.025129 7.624242 6.286458 22 6 0 2.275295 6.935013 7.356401 23 6 0 1.066961 5.490207 8.883079 24 6 0 1.322280 6.746511 9.352202 25 6 0 0.939911 7.292744 10.667429 26 6 0 0.257098 6.517409 11.611069 27 6 0 -0.095508 7.044567 12.840458 28 6 0 0.233027 8.368265 13.148869 29 6 0 0.915281 9.152609 12.215221 30 6 0 1.262905 8.615106 10.987782 31 6 0 -0.129839 8.918736 14.422300 32 1 0 4.461268 5.483667 0.494706 33 1 0 5.921469 8.890521 2.393953 34 1 0 0.833438 6.470100 4.665977 35 1 0 -0.580752 10.406686 4.473362 36 1 0 3.628600 8.430207 6.690199 37 1 0 0.550474 4.677674 9.371296 38 1 0 -0.004280 5.489172 11.389752 39 1 0 -0.624271 6.436089 13.564816 40 1 0 1.169661 10.178643 12.454675 41 1 0 1.791204 9.216183 10.258714 42 1 0 5.264817 8.271472 4.807236 43 1 0 5.590752 6.540358 5.033392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229199 0.000000 3 F 5.961815 5.283302 0.000000 4 O 2.845088 4.933881 4.201334 0.000000 5 H 3.742827 5.147681 4.308269 0.981423 0.000000 6 N 7.594503 7.071067 4.051922 4.794177 4.071019 7 N 5.583253 6.090744 4.038563 2.738709 1.908285 8 N 5.634083 6.222706 2.973151 2.936995 2.482608 9 N 2.563037 5.667328 5.355179 4.202370 5.167377 10 N 9.354062 11.797890 12.292415 11.747414 12.725757 11 C 6.834157 6.610759 4.506635 4.000180 3.129433 12 C 6.900793 6.810515 3.004919 4.229310 3.723966 13 C 4.674779 6.145337 2.759841 2.414663 2.475611 14 C 3.358187 4.913050 2.962710 1.379822 1.914648 15 C 3.713581 3.694848 2.420329 2.484794 2.961856 16 C 3.609504 2.337200 3.598726 2.812356 3.200837 17 C 4.722339 1.343727 3.984433 4.133237 4.414729 18 C 5.646650 2.403808 3.560237 5.049292 5.359413 19 C 5.833076 3.575945 2.341464 4.851928 5.129946 20 C 5.126781 4.059440 1.354107 3.792133 4.070787 21 C 2.870049 4.869829 3.257628 2.401662 3.216928 22 C 1.744090 5.042016 4.683792 2.908120 3.875442 23 C 1.715412 6.065265 7.077027 4.513219 5.439960 24 C 2.543862 6.208336 6.676889 4.944743 5.919673 25 C 3.990067 7.230746 7.727477 6.398916 7.376423 26 C 4.707695 8.084714 9.060939 7.371265 8.335128 27 C 6.081495 9.172599 10.102889 8.701565 9.672020 28 C 6.769286 9.493699 9.994014 9.168738 10.147321 29 C 6.299595 8.784955 8.808361 8.415624 9.384823 30 C 4.983984 7.643181 7.597550 7.032093 8.000712 31 C 8.199165 10.752541 11.250067 10.594953 11.573453 32 H 7.348289 6.913441 5.481553 4.582495 3.630792 33 H 7.407094 7.256108 2.722825 4.920363 4.568588 34 H 3.018972 2.587717 4.475007 2.443322 2.843014 35 H 6.279934 2.671055 4.491476 6.024800 6.383385 36 H 3.735308 5.613927 3.060465 3.328286 4.062844 37 H 2.445412 6.676652 8.112293 5.281770 6.153008 38 H 4.433767 8.072330 9.397429 7.233150 8.164637 39 H 6.778373 9.919162 11.115791 9.496812 10.454673 40 H 7.123290 9.275120 8.949879 9.027840 9.979258 41 H 4.916615 7.243090 6.675381 6.577021 7.518384 42 H 5.273362 6.493376 2.225706 3.351813 3.511003 43 H 4.671575 6.974389 3.801276 2.604188 2.692971 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355049 0.000000 9 N 8.203382 6.631976 6.149755 0.000000 10 N 15.705918 14.236565 13.662376 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204706 14.605942 13 C 3.609113 2.433019 1.453472 4.887413 12.313857 14 C 4.484047 2.893494 2.443257 3.775366 11.367904 15 C 4.974076 3.807949 3.319595 3.611060 10.982775 16 C 5.599188 4.308722 4.240187 4.037025 11.148589 17 C 6.198090 5.269861 5.174633 4.841713 11.403594 18 C 6.475158 5.939017 5.545603 5.117065 11.272040 19 C 5.720295 5.424999 4.768233 5.065562 11.466721 20 C 4.817871 4.332872 3.561522 4.532450 11.479173 21 C 5.799717 4.359280 3.772980 2.408598 9.944044 22 C 7.094278 5.403924 5.045812 1.298885 8.870302 23 C 9.187038 7.245257 7.168326 2.302650 7.767994 24 C 9.313554 7.569923 7.251206 1.377489 6.861097 25 C 10.645631 8.982815 8.577717 2.458129 5.386656 26 C 11.820885 10.043165 9.749499 3.742777 4.826613 27 C 13.056428 11.343072 10.980755 4.877946 3.505863 28 C 13.239023 11.693820 11.180678 5.071966 2.591308 29 C 12.209178 10.805578 10.182830 4.218836 3.507075 30 C 10.881578 9.433923 8.844775 2.834655 4.828398 31 C 14.598764 13.098541 12.548478 6.472233 1.157322 32 H 2.149741 2.100067 3.132695 8.594974 16.203914 33 H 2.148074 3.227087 2.129525 7.349036 14.523688 34 H 5.898960 4.286032 4.496364 4.125136 11.235881 35 H 7.515026 7.022010 6.627655 5.553722 11.027614 36 H 6.057249 4.903718 4.051110 2.561357 9.696410 37 H 10.039075 8.014599 8.054808 3.345517 7.736195 38 H 11.859228 9.957873 9.806448 4.102644 5.627230 39 H 13.964183 12.180580 11.887451 5.843177 3.487071 40 H 12.529886 11.279816 10.551526 4.847625 3.489265 41 H 10.106939 8.806841 8.110542 2.454877 5.645765 42 H 3.933511 3.308622 2.067829 4.952367 12.116573 43 H 4.151383 2.776225 2.082903 5.064223 12.354609 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073184 3.612093 1.516165 0.000000 15 C 4.733864 4.148415 2.692116 1.562800 0.000000 16 C 5.135428 5.062746 3.899768 2.590204 1.481175 17 C 5.873299 5.756856 4.988722 3.820903 2.452508 18 C 6.446936 5.898207 5.303716 4.366319 2.817749 19 C 5.908811 4.980189 4.497922 3.874427 2.430282 20 C 4.962124 3.929160 3.172672 2.669601 1.471204 21 C 5.507348 4.805588 2.594815 1.469419 1.578238 22 C 6.626137 6.180051 3.870024 2.618386 2.688001 23 C 8.501446 8.398479 6.064273 4.790682 4.901795 24 C 8.810890 8.385426 6.021026 4.834206 4.745744 25 C 10.214053 9.657925 7.295285 6.185319 5.980046 26 C 11.294253 10.884066 8.492245 7.339923 7.191226 27 C 12.587413 12.074361 9.688757 8.585266 8.365411 28 C 12.907223 12.178740 9.850792 8.844016 8.517365 29 C 11.982254 11.103918 8.846877 7.919592 7.529605 30 C 10.617995 9.800990 7.521613 6.551886 6.203152 31 C 14.304298 13.514309 11.206616 10.236481 9.873627 32 H 1.080538 3.135849 4.464263 4.895190 5.516719 33 H 3.149723 1.079865 2.881251 4.052968 4.429369 34 H 5.197872 5.478172 4.174150 2.767361 2.220291 35 H 7.509696 6.948090 6.340768 5.367476 3.807617 36 H 5.982678 4.912566 2.752879 2.177941 2.208631 37 H 9.265399 9.315598 7.003104 5.730341 5.880433 38 H 11.218147 11.004191 8.611650 7.405236 7.360588 39 H 13.435037 13.015385 10.612766 9.482981 9.299245 40 H 12.413949 11.378519 9.215779 8.391882 7.930385 41 H 9.946792 8.985452 6.790958 5.916724 5.504266 42 H 4.147586 2.668041 1.085381 2.173688 2.899325 43 H 3.891547 3.182349 1.092924 2.117918 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349249 1.330643 0.000000 21 C 2.640147 3.737815 4.070463 3.646714 2.647994 22 C 3.122321 4.173986 4.696513 4.618980 3.883262 23 C 4.786208 5.660600 6.399975 6.679872 6.159906 24 C 4.871949 5.629622 6.067491 6.226500 5.782660 25 C 6.121231 6.705878 6.956752 7.135488 6.839550 26 C 7.173891 7.732672 8.093629 8.394688 8.132291 27 C 8.379958 8.837833 9.065700 9.362243 9.189586 28 C 8.676017 9.047801 9.053148 9.244824 9.144819 29 C 7.835520 8.194362 8.058017 8.123293 8.022586 30 C 6.531781 6.990828 6.951249 6.992643 6.791925 31 C 10.036808 10.337419 10.259334 10.453230 10.421489 32 H 5.687599 6.360064 7.060156 6.670675 5.822036 33 H 5.510844 6.108053 5.998497 4.906520 3.911572 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324191 36 H 3.479322 4.391348 4.388030 3.711102 2.720456 37 H 5.619638 6.443283 7.270256 7.651864 7.172018 38 H 7.210838 7.831703 8.374996 8.754515 8.441049 39 H 9.229877 9.681154 9.979897 10.342299 10.178098 40 H 8.337657 8.617738 8.304353 8.276596 8.242195 41 H 5.999882 6.446917 6.264132 6.158223 5.942550 42 H 4.300108 5.231664 5.249860 4.237851 2.939463 43 H 4.683448 5.875088 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306960 5.213025 4.269805 2.795349 29 C 6.475923 5.511396 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339476 7.346274 9.049097 9.481733 10.915906 33 H 5.014364 6.460997 8.788466 8.612000 9.788729 34 H 2.959985 3.087634 4.335743 4.719754 6.058507 35 H 4.902212 5.340546 6.806785 6.389170 7.097571 36 H 1.084787 2.123879 4.473736 3.903870 4.933683 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402270 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761016 4.149892 6.478420 6.206917 7.348781 43 H 3.054080 4.067478 6.032213 6.075728 7.344302 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929677 13.252102 13.650157 12.783021 11.407895 33 H 11.075738 12.195942 12.177822 11.026690 9.779159 34 H 6.969126 8.247126 8.713380 8.012093 6.689597 35 H 8.171617 9.030371 8.948845 7.984185 7.003320 36 H 6.264246 7.322203 7.297135 6.197566 4.909167 37 H 2.913293 4.249066 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628217 9.735041 9.742234 8.635572 7.371060 43 H 8.468425 9.671507 9.894818 8.958937 7.647849 31 32 33 34 35 31 C 0.000000 32 H 15.061734 0.000000 33 H 13.464778 4.164851 0.000000 34 H 10.104928 5.615487 6.075244 0.000000 35 H 10.069692 8.092452 6.992966 4.187331 0.000000 36 H 8.611034 6.910829 4.891509 3.968932 5.151648 37 H 6.630390 9.733334 9.761095 5.043103 7.621746 38 H 4.579740 11.774684 11.296375 6.846397 8.505923 39 H 2.672691 14.056941 13.177979 9.017506 9.920790 40 H 2.673502 13.263421 11.200761 8.633085 8.174185 41 H 4.595033 10.788733 8.889297 6.303729 6.365043 42 H 11.044035 5.197640 2.576499 4.785605 6.232277 43 H 11.248708 4.794997 3.549546 4.771998 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544785 0.000000 38 H 6.628220 2.245094 0.000000 39 H 8.326090 4.696559 2.451927 0.000000 40 H 6.506350 6.336504 4.950084 4.296197 0.000000 41 H 4.089998 4.788004 4.288778 4.949116 2.476871 42 H 2.499590 7.481381 8.878857 10.711918 8.882056 43 H 3.188507 6.905896 8.533035 10.555689 9.373292 41 42 43 41 H 0.000000 42 H 6.532769 0.000000 43 H 6.992896 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193385 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028356095 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000006 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3383 2630. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000000998 0.000000280 -0.000000330 2 9 0.000000511 0.000001969 -0.000000418 3 9 0.000001600 -0.000000209 0.000000517 4 8 -0.000000742 0.000000048 -0.000000357 5 1 -0.000000439 -0.000000174 -0.000000080 6 7 0.000000681 -0.000000544 0.000000930 7 7 -0.000000424 -0.000000565 -0.000000008 8 7 0.000000750 -0.000000524 0.000000483 9 7 -0.000000195 -0.000000178 -0.000000071 10 7 -0.000000344 -0.000000280 -0.000000337 11 6 0.000000189 -0.000000162 -0.000000262 12 6 0.000000839 -0.000000595 0.000000030 13 6 0.000000037 -0.000000596 0.000000395 14 6 -0.000000220 -0.000000551 0.000000070 15 6 0.000000638 0.000000235 0.000000305 16 6 0.000000209 0.000000855 -0.000000130 17 6 0.000000922 0.000000925 -0.000000164 18 6 0.000001531 0.000001763 0.000000018 19 6 0.000001430 0.000000298 0.000000382 20 6 0.000000813 0.000000206 0.000000379 21 6 -0.000000169 -0.000000056 -0.000000001 22 6 -0.000000081 -0.000000219 -0.000000110 23 6 -0.000001141 0.000000108 -0.000000392 24 6 -0.000000744 -0.000000003 -0.000000258 25 6 -0.000000589 -0.000000094 -0.000000221 26 6 -0.000001071 0.000000117 -0.000000422 27 6 -0.000001028 -0.000000089 -0.000000427 28 6 -0.000000494 -0.000000126 -0.000000231 29 6 0.000000004 -0.000000216 -0.000000077 30 6 -0.000000071 -0.000000223 0.000000027 31 6 -0.000000510 0.000000034 0.000000417 32 1 -0.000000176 -0.000000019 -0.000000001 33 1 0.000001224 -0.000001105 0.000000765 34 1 -0.000000208 0.000001028 -0.000000365 35 1 0.000001485 0.000001546 -0.000000025 36 1 0.000000295 -0.000000610 0.000000469 37 1 -0.000001603 0.000000326 -0.000000626 38 1 -0.000001513 0.000000247 -0.000000617 39 1 -0.000001372 0.000000187 -0.000000489 40 1 0.000000327 -0.000000369 0.000000272 41 1 0.000000207 -0.000000357 0.000000174 42 1 0.000000724 -0.000000993 0.000000494 43 1 -0.000000287 -0.000001317 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001969 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 0.000000608 RMS 0.000000140 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 29 30 33 61 DE= -1.55D-11 DEPred=-2.53D-11 R= 6.10D-01 Trust test= 6.10D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00065 0.00146 0.00208 0.00483 0.00850 Eigenvalues --- 0.01207 0.01505 0.01557 0.01648 0.01820 Eigenvalues --- 0.01870 0.01945 0.02032 0.02062 0.02112 Eigenvalues --- 0.02124 0.02166 0.02171 0.02202 0.02206 Eigenvalues --- 0.02232 0.02234 0.02252 0.02300 0.02413 Eigenvalues --- 0.02432 0.02553 0.02567 0.02630 0.02675 Eigenvalues --- 0.02858 0.03816 0.04814 0.05464 0.05693 Eigenvalues --- 0.05829 0.06141 0.06552 0.06603 0.07504 Eigenvalues --- 0.07921 0.08405 0.09245 0.10207 0.11290 Eigenvalues --- 0.12980 0.13273 0.15638 0.15771 0.15907 Eigenvalues --- 0.15963 0.15989 0.16001 0.16014 0.16110 Eigenvalues --- 0.16354 0.17722 0.19844 0.20431 0.20922 Eigenvalues --- 0.22000 0.22541 0.22798 0.22899 0.23595 Eigenvalues --- 0.23943 0.24306 0.24420 0.24727 0.24988 Eigenvalues --- 0.25406 0.25601 0.25869 0.26731 0.28303 Eigenvalues --- 0.28866 0.29921 0.31052 0.31918 0.32511 Eigenvalues --- 0.33162 0.34026 0.34418 0.34859 0.35018 Eigenvalues --- 0.35120 0.35305 0.35365 0.35427 0.35469 Eigenvalues --- 0.35490 0.35624 0.35643 0.35802 0.35931 Eigenvalues --- 0.36056 0.36280 0.36700 0.40172 0.42093 Eigenvalues --- 0.42761 0.43477 0.43825 0.46090 0.46280 Eigenvalues --- 0.46823 0.47923 0.48229 0.49178 0.49409 Eigenvalues --- 0.50919 0.51559 0.51652 0.52764 0.53484 Eigenvalues --- 0.54255 0.56522 0.57048 0.58899 0.60506 Eigenvalues --- 0.64759 0.67567 1.33154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.07251002D-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= 6.53889795D-04 Quartic linear search produced a step of -0.31175. Iteration 1 RMS(Cart)= 0.00009467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 -0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00001 -0.00001 2.95325 R22 2.77680 0.00000 -0.00000 0.00000 0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 0.00001 0.00001 2.79902 R24 2.78017 -0.00000 -0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 -0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 -0.00000 0.00001 0.00001 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 -0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 -0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 0.00000 -0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 0.00000 -0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 -0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 0.00000 -0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 -0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 0.00000 0.00000 -0.00000 -0.00000 1.55304 A2 1.87018 0.00000 -0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 -0.00000 -0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 -0.00000 -0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 -0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 -0.00000 -0.00000 0.00000 0.00000 1.99863 A10 2.15876 0.00000 0.00000 -0.00000 0.00000 2.15877 A11 2.12579 0.00000 -0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 -0.00000 -0.00000 0.00000 0.00000 1.92666 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 -0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 0.00000 -0.00000 0.00000 0.00000 1.90143 A18 1.95975 0.00000 0.00000 -0.00001 -0.00000 1.95975 A19 1.87489 -0.00000 -0.00000 0.00001 0.00000 1.87489 A20 1.90651 0.00000 0.00000 -0.00000 0.00000 1.90651 A21 1.97043 -0.00000 -0.00000 0.00000 0.00000 1.97043 A22 2.00848 0.00000 -0.00000 0.00001 0.00001 2.00849 A23 2.00472 0.00000 -0.00000 0.00001 0.00001 2.00472 A24 2.12809 0.00000 0.00000 -0.00001 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0.00000 0.00000 -0.00001 -0.00001 2.09839 A44 2.18862 -0.00000 -0.00000 -0.00000 -0.00000 2.18862 A45 2.02805 0.00000 0.00000 0.00000 0.00000 2.02806 A46 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A47 1.93212 -0.00000 -0.00000 0.00001 0.00001 1.93212 A48 1.93849 -0.00000 -0.00000 -0.00000 -0.00000 1.93849 A49 1.98904 -0.00000 -0.00000 0.00000 0.00000 1.98905 A50 2.19543 -0.00000 0.00000 0.00000 0.00000 2.19543 A51 2.09846 0.00000 -0.00000 -0.00000 -0.00000 2.09846 A52 1.93426 -0.00000 -0.00000 0.00000 0.00000 1.93426 A53 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A54 2.24818 0.00000 -0.00000 -0.00000 -0.00000 2.24818 A55 1.99302 0.00000 0.00000 -0.00000 -0.00000 1.99301 A56 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A57 2.21294 -0.00000 -0.00000 0.00000 0.00000 2.21294 A58 2.12092 -0.00000 0.00000 0.00000 0.00000 2.12092 A59 2.08830 0.00000 -0.00000 -0.00000 -0.00000 2.08830 A60 2.07396 0.00000 -0.00000 -0.00000 -0.00000 2.07396 A61 2.10898 0.00000 0.00000 0.00000 0.00000 2.10898 A62 2.10098 -0.00000 -0.00000 -0.00000 -0.00000 2.10098 A63 2.07323 -0.00000 0.00000 0.00000 0.00000 2.07323 A64 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A66 2.09291 -0.00000 -0.00000 0.00000 0.00000 2.09291 A67 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A68 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A69 2.09607 0.00000 0.00000 0.00000 0.00000 2.09607 A70 2.09108 0.00000 0.00000 -0.00000 -0.00000 2.09108 A71 2.09250 -0.00000 -0.00000 0.00000 0.00000 2.09250 A72 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A73 2.10863 -0.00000 -0.00000 0.00000 0.00000 2.10863 A74 2.07542 -0.00000 -0.00000 -0.00000 -0.00000 2.07541 A75 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A76 3.14122 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 A77 3.14197 -0.00000 -0.00000 0.00000 -0.00000 3.14197 D1 0.01023 -0.00000 -0.00000 -0.00000 -0.00000 0.01023 D2 3.12739 -0.00000 -0.00000 -0.00001 -0.00001 3.12738 D3 -0.00897 0.00000 0.00000 -0.00000 -0.00000 -0.00898 D4 3.13822 0.00000 -0.00000 -0.00001 -0.00001 3.13821 D5 -0.81040 0.00000 -0.00000 0.00000 -0.00000 -0.81041 D6 1.74226 0.00000 -0.00000 0.00000 -0.00000 1.74226 D7 2.96360 0.00000 -0.00000 0.00001 0.00001 2.96361 D8 -0.00843 -0.00000 -0.00000 0.00000 0.00000 -0.00843 D9 3.13374 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D10 0.00822 0.00000 0.00000 -0.00000 -0.00000 0.00822 D11 -3.12906 -0.00000 -0.00000 -0.00000 -0.00000 -3.12906 D12 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D13 3.12705 -0.00000 -0.00000 0.00001 0.00001 3.12706 D14 0.00510 0.00000 -0.00000 0.00000 0.00000 0.00510 D15 -3.13706 0.00000 0.00000 0.00000 0.00000 -3.13706 D16 -0.00572 0.00000 -0.00000 0.00000 0.00000 -0.00572 D17 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D18 -3.13027 0.00000 0.00000 -0.00001 -0.00001 -3.13028 D19 0.00720 0.00000 0.00000 -0.00002 -0.00001 0.00719 D20 -0.87585 0.00000 0.00001 0.00002 0.00002 -0.87583 D21 -3.03019 0.00000 0.00000 0.00002 0.00003 -3.03016 D22 1.18214 0.00000 0.00000 0.00002 0.00003 1.18217 D23 2.24716 0.00000 0.00000 0.00003 0.00004 2.24720 D24 0.09283 0.00000 0.00000 0.00004 0.00004 0.09287 D25 -1.97803 0.00000 0.00000 0.00004 0.00004 -1.97798 D26 -0.00847 0.00000 -0.00000 0.00000 0.00000 -0.00847 D27 -3.12713 0.00000 0.00000 0.00001 0.00001 -3.12712 D28 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00131 D29 -3.13998 0.00000 0.00000 -0.00000 0.00000 -3.13998 D30 1.14516 0.00000 0.00000 -0.00002 -0.00002 1.14514 D31 -1.36189 0.00000 0.00000 -0.00003 -0.00003 -1.36191 D32 -2.66997 0.00000 0.00000 -0.00002 -0.00002 -2.66999 D33 -3.02543 0.00000 0.00000 -0.00003 -0.00002 -3.02545 D34 0.75071 0.00000 0.00000 -0.00003 -0.00003 0.75068 D35 -0.55737 0.00000 0.00000 -0.00003 -0.00002 -0.55739 D36 -0.92898 0.00000 0.00000 -0.00003 -0.00002 -0.92900 D37 2.84716 0.00000 0.00000 -0.00003 -0.00003 2.84713 D38 1.53908 0.00000 0.00000 -0.00003 -0.00002 1.53906 D39 -0.04210 -0.00000 -0.00000 0.00002 0.00002 -0.04208 D40 -2.56499 0.00000 0.00000 0.00001 0.00001 -2.56498 D41 2.45232 -0.00000 -0.00000 0.00003 0.00003 2.45234 D42 -0.07057 -0.00000 0.00000 0.00001 0.00001 -0.07056 D43 0.09846 0.00000 0.00000 -0.00002 -0.00001 0.09845 D44 2.66863 0.00000 0.00000 -0.00001 -0.00001 2.66862 D45 -2.35732 0.00000 0.00000 -0.00001 -0.00001 -2.35733 D46 0.21285 0.00000 0.00000 -0.00001 -0.00001 0.21284 D47 -2.86660 0.00000 0.00001 -0.00006 -0.00005 -2.86665 D48 0.28900 0.00000 0.00001 -0.00006 -0.00005 0.28895 D49 -0.27285 0.00000 0.00000 -0.00003 -0.00003 -0.27288 D50 2.88275 -0.00000 0.00000 -0.00003 -0.00003 2.88272 D51 2.30171 0.00000 0.00001 -0.00006 -0.00005 2.30166 D52 -0.82587 0.00000 0.00001 -0.00006 -0.00005 -0.82592 D53 0.05897 -0.00000 -0.00001 0.00008 0.00007 0.05904 D54 3.05694 -0.00000 -0.00001 0.00006 0.00005 3.05699 D55 -2.49214 0.00000 -0.00000 0.00006 0.00005 -2.49208 D56 0.50583 -0.00000 -0.00000 0.00004 0.00004 0.50587 D57 1.22439 -0.00000 -0.00001 0.00009 0.00008 1.22447 D58 -2.06082 -0.00000 -0.00001 0.00007 0.00006 -2.06076 D59 -0.20589 0.00000 -0.00000 0.00002 0.00002 -0.20587 D60 -2.56108 0.00000 -0.00000 0.00002 0.00002 -2.56106 D61 2.31622 0.00000 0.00000 -0.00001 -0.00001 2.31622 D62 -0.03897 0.00000 0.00000 -0.00001 -0.00001 -0.03898 D63 3.13520 -0.00000 -0.00000 0.00001 0.00000 3.13521 D64 -0.20196 -0.00000 -0.00000 0.00001 0.00001 -0.20194 D65 -0.02055 0.00000 0.00000 0.00001 0.00001 -0.02054 D66 2.92548 0.00000 -0.00000 0.00001 0.00001 2.92549 D67 -2.83982 -0.00000 -0.00000 0.00001 0.00001 -2.83981 D68 0.48939 -0.00000 -0.00000 0.00001 0.00001 0.48940 D69 0.49329 -0.00000 -0.00000 0.00000 0.00000 0.49330 D70 -2.46068 -0.00000 -0.00000 0.00001 0.00001 -2.46068 D71 -0.26551 0.00000 0.00000 0.00000 0.00000 -0.26550 D72 2.67514 0.00000 0.00000 -0.00000 -0.00000 2.67514 D73 2.74838 -0.00000 0.00000 -0.00004 -0.00004 2.74833 D74 -0.24435 -0.00000 0.00000 -0.00003 -0.00002 -0.24438 D75 -0.10660 0.00000 0.00000 0.00002 0.00002 -0.10657 D76 3.00916 0.00000 -0.00000 0.00001 0.00001 3.00917 D77 1.22913 0.00000 0.00000 0.00001 0.00001 1.22914 D78 -1.93830 -0.00000 0.00000 0.00000 0.00000 -1.93830 D79 -2.70131 0.00000 0.00000 0.00002 0.00002 -2.70129 D80 0.41445 0.00000 0.00000 0.00001 0.00001 0.41446 D81 0.00641 -0.00000 -0.00000 0.00000 0.00000 0.00642 D82 -3.13551 -0.00000 -0.00000 -0.00000 -0.00000 -3.13551 D83 -3.14139 -0.00000 0.00000 0.00002 0.00002 -3.14137 D84 -0.00012 0.00000 -0.00000 0.00001 0.00001 -0.00011 D85 -3.12577 0.00000 0.00000 0.00014 0.00014 -3.12563 D86 0.01588 0.00000 0.00000 0.00013 0.00014 0.01601 D87 0.01617 0.00000 0.00000 0.00014 0.00014 0.01631 D88 -3.12538 0.00000 0.00000 0.00014 0.00014 -3.12523 D89 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D90 0.00181 0.00000 0.00000 0.00001 0.00002 0.00183 D91 0.00068 -0.00000 -0.00000 0.00001 0.00001 0.00069 D92 -3.13983 0.00000 -0.00000 0.00002 0.00002 -3.13981 D93 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D94 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 -0.00001 -0.00001 -0.00031 D96 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 0.00000 0.00000 -0.00001 -0.00001 3.13993 D100 -0.00104 0.00000 0.00000 -0.00001 -0.00001 -0.00105 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D103 3.14109 -0.00000 -0.00000 -0.00001 -0.00001 3.14109 D104 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 -0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 -0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000493 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-1.885343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704752 5.287720 7.303556 2 9 0 -1.133273 7.891028 3.766222 3 9 0 3.822564 9.715643 3.919482 4 8 0 3.136755 5.682791 4.877068 5 1 0 3.383838 5.429997 3.961516 6 7 0 5.344331 7.383615 0.976049 7 7 0 4.519338 5.987242 2.532663 8 7 0 5.005900 7.108914 3.116845 9 7 0 2.010114 7.549708 8.469459 10 7 0 -0.422590 9.362515 15.450271 11 6 0 4.742505 6.202898 1.250438 12 6 0 5.487770 7.927025 2.170923 13 6 0 4.928915 7.269560 4.559360 14 6 0 3.522445 6.995622 5.054896 15 6 0 2.376018 8.048013 4.911714 16 6 0 1.037579 7.525840 4.551424 17 6 0 0.081548 8.356630 4.102414 18 6 0 0.274791 9.788520 4.208015 19 6 0 1.550888 10.216012 4.187018 20 6 0 2.585956 9.400620 4.372433 21 6 0 3.025131 7.624231 6.286450 22 6 0 2.275280 6.935008 7.356385 23 6 0 1.066935 5.490208 8.883057 24 6 0 1.322267 6.746507 9.352186 25 6 0 0.939902 7.292739 10.667415 26 6 0 0.257230 6.517355 11.611117 27 6 0 -0.095379 7.044516 12.840505 28 6 0 0.233013 8.368263 13.148853 29 6 0 0.915130 9.152655 12.215144 30 6 0 1.262757 8.615149 10.987706 31 6 0 -0.129856 8.918736 14.422282 32 1 0 4.461288 5.483633 0.494702 33 1 0 5.921550 8.890455 2.393960 34 1 0 0.833417 6.470141 4.665948 35 1 0 -0.580701 10.406767 4.473526 36 1 0 3.628618 8.430177 6.690201 37 1 0 0.550431 4.677682 9.371269 38 1 0 -0.004025 5.489076 11.389854 39 1 0 -0.624031 6.435999 13.564912 40 1 0 1.169400 10.178727 12.454549 41 1 0 1.790951 9.216262 10.258592 42 1 0 5.264805 8.271455 4.807223 43 1 0 5.590742 6.540343 5.033399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229181 0.000000 3 F 5.961844 5.283278 0.000000 4 O 2.845093 4.933906 4.201334 0.000000 5 H 3.742834 5.147729 4.308249 0.981423 0.000000 6 N 7.594515 7.071202 4.051904 4.794179 4.071016 7 N 5.583247 6.090820 4.038531 2.738698 1.908273 8 N 5.634081 6.222768 2.973138 2.936991 2.482602 9 N 2.563039 5.667258 5.355234 4.202377 5.167382 10 N 9.354064 11.797768 12.292483 11.747422 12.725765 11 C 6.834160 6.610879 4.506602 4.000175 3.129425 12 C 6.900803 6.810616 3.004917 4.229313 3.723963 13 C 4.674776 6.145358 2.759852 2.414667 2.475615 14 C 3.358186 4.913059 2.962727 1.379821 1.914647 15 C 3.713587 3.694850 2.420332 2.484794 2.961855 16 C 3.609506 2.337200 3.598711 2.812368 3.200856 17 C 4.722321 1.343727 3.984417 4.133255 4.414765 18 C 5.646625 2.403811 3.560232 5.049305 5.359446 19 C 5.833056 3.575940 2.341464 4.851931 5.129960 20 C 5.126787 4.059437 1.354106 3.792135 4.070788 21 C 2.870050 4.869810 3.257674 2.401667 3.216931 22 C 1.744091 5.041972 4.683836 2.908126 3.875448 23 C 1.715411 6.065217 7.077067 4.513224 5.439966 24 C 2.543864 6.208269 6.676940 4.944749 5.919679 25 C 3.990068 7.230661 7.727535 6.398922 7.376429 26 C 4.707696 8.084729 9.061010 7.371266 8.335131 27 C 6.081497 9.172590 10.102962 8.701569 9.672025 28 C 6.769288 9.493590 9.994078 9.168746 10.147328 29 C 6.299597 8.784756 8.808413 8.415636 9.384832 30 C 4.983985 7.642980 7.597598 7.032104 8.000720 31 C 8.199166 10.752424 11.250133 10.594960 11.573459 32 H 7.348290 6.913574 5.481514 4.582487 3.630782 33 H 7.407106 7.256204 2.722847 4.920368 4.568587 34 H 3.018993 2.587721 4.474986 2.443329 2.843022 35 H 6.279890 2.671060 4.491476 6.024805 6.383413 36 H 3.735305 5.613906 3.060542 3.328290 4.062846 37 H 2.445412 6.676600 8.112329 5.281775 6.153015 38 H 4.433768 8.072443 9.397506 7.233146 8.164638 39 H 6.778374 9.919211 11.115871 9.496813 10.454677 40 H 7.123292 9.274853 8.949922 9.027854 9.979267 41 H 4.916616 7.242804 6.675414 6.577036 7.518395 42 H 5.273360 6.493367 2.225719 3.351814 3.511002 43 H 4.671573 6.974415 3.801289 2.604206 2.692995 6 7 8 9 10 6 N 0.000000 7 N 2.248003 0.000000 8 N 2.184721 1.355049 0.000000 9 N 8.203401 6.631972 6.149757 0.000000 10 N 15.705940 14.236563 13.662380 7.611574 0.000000 11 C 1.353357 1.319247 2.091344 7.835440 15.436860 12 C 1.320452 2.198061 1.340251 7.204722 14.605960 13 C 3.609113 2.433021 1.453472 4.887408 12.313855 14 C 4.484060 2.893490 2.443259 3.775367 11.367907 15 C 4.974110 3.807950 3.319600 3.611058 10.982773 16 C 5.599254 4.308750 4.240214 4.037002 11.148558 17 C 6.198209 5.269924 5.174687 4.841650 11.403501 18 C 6.475292 5.939082 5.545659 5.116984 11.271919 19 C 5.720402 5.425042 4.768274 5.065507 11.466644 20 C 4.817922 4.332882 3.561537 4.532448 11.479168 21 C 5.799736 4.359278 3.772982 2.408597 9.944045 22 C 7.094294 5.403920 5.045813 1.298885 8.870304 23 C 9.187050 7.245249 7.168323 2.302649 7.767995 24 C 9.313570 7.569918 7.251205 1.377489 6.861098 25 C 10.645648 8.982810 8.577717 2.458129 5.386657 26 C 11.820900 10.043153 9.749485 3.742776 4.826613 27 C 13.056445 11.343062 10.980745 4.877947 3.505862 28 C 13.239043 11.693816 11.180679 5.071967 2.591308 29 C 12.209201 10.805582 10.182844 4.218837 3.507076 30 C 10.881600 9.433927 8.844791 2.834657 4.828399 31 C 14.598784 13.098538 12.548480 6.472234 1.157323 32 H 2.149742 2.100066 3.132694 8.594979 16.203920 33 H 2.148074 3.227085 2.129523 7.349055 14.523712 34 H 5.898994 4.286037 4.496373 4.125139 11.235880 35 H 7.515171 7.022076 6.627709 5.553610 11.027438 36 H 6.057268 4.903716 4.051113 2.561355 9.696411 37 H 10.039087 8.014593 8.054807 3.345515 7.736194 38 H 11.859239 9.957853 9.806422 4.102643 5.627230 39 H 13.964197 12.180564 11.887432 5.843177 3.487070 40 H 12.529911 11.279825 10.551550 4.847627 3.489267 41 H 10.106964 8.806852 8.110571 2.454879 5.645767 42 H 3.933508 3.308621 2.067828 4.952363 12.116573 43 H 4.151376 2.776240 2.082905 5.064209 12.354596 11 12 13 14 15 11 C 0.000000 12 C 2.091728 0.000000 13 C 3.481592 2.539530 0.000000 14 C 4.073188 3.612106 1.516165 0.000000 15 C 4.733884 4.148443 2.692105 1.562794 0.000000 16 C 5.135480 5.062799 3.899774 2.590207 1.481179 17 C 5.873401 5.756948 4.988736 3.820908 2.452509 18 C 6.447047 5.898310 5.303723 4.366319 2.817749 19 C 5.908892 4.980275 4.497920 3.874423 2.430276 20 C 4.962155 3.929205 3.172667 2.669603 1.471204 21 C 5.507357 4.805605 2.594808 1.469420 1.578239 22 C 6.626144 6.180065 3.870020 2.618387 2.688001 23 C 8.501448 8.398488 6.064268 4.790681 4.901799 24 C 8.810895 8.385439 6.021020 4.834206 4.745746 25 C 10.214059 9.657940 7.295279 6.185320 5.980047 26 C 11.294257 10.884070 8.492216 7.339919 7.191257 27 C 12.587418 12.074368 9.688733 8.585264 8.365437 28 C 12.907231 12.178757 9.850789 8.844018 8.517364 29 C 11.982264 11.103945 8.846895 7.919598 7.529576 30 C 10.618004 9.801017 7.521633 6.551893 6.203119 31 C 14.304305 13.514326 11.206613 10.236483 9.873625 32 H 1.080538 3.135848 4.464264 4.895192 5.516737 33 H 3.149723 1.079865 2.881246 4.052983 4.429401 34 H 5.197894 5.478199 4.174151 2.767360 2.220293 35 H 7.509816 6.948197 6.340766 5.367468 3.807613 36 H 5.982686 4.912584 2.752869 2.177945 2.208636 37 H 9.265402 9.315607 7.003101 5.730340 5.880436 38 H 11.218149 11.004186 8.611602 7.405226 7.360644 39 H 13.435041 13.015385 10.612728 9.482975 9.299286 40 H 12.413960 11.378552 9.215814 8.391892 7.930336 41 H 9.946803 8.985488 6.791003 5.916737 5.504200 42 H 4.147583 2.668038 1.085381 2.173685 2.899299 43 H 3.891552 3.182336 1.092925 2.117922 3.552791 16 17 18 19 20 16 C 0.000000 17 C 1.343807 0.000000 18 C 2.412363 1.448725 0.000000 19 C 2.762843 2.371375 1.345962 0.000000 20 C 2.438094 2.726698 2.349251 1.330642 0.000000 21 C 2.640143 3.737794 4.070431 3.646688 2.647997 22 C 3.122306 4.173943 4.696459 4.618941 3.883263 23 C 4.786200 5.660558 6.399922 6.679836 6.159908 24 C 4.871933 5.629564 6.067417 6.226451 5.782661 25 C 6.121211 6.705809 6.956662 7.135431 6.839550 26 C 7.173928 7.732685 8.093624 8.394692 8.132325 27 C 8.379984 8.837827 9.065675 9.362233 9.189615 28 C 8.675989 9.047715 9.053036 9.244753 9.144815 29 C 7.835440 8.194200 8.057821 8.123159 8.022547 30 C 6.531694 6.990661 6.951050 6.992506 6.791882 31 C 10.036777 10.337327 10.259216 10.453155 10.421482 32 H 5.687652 6.360174 7.060276 6.670759 5.822066 33 H 5.510898 6.108142 5.998600 4.906612 3.911625 34 H 1.081342 2.107539 3.396087 3.843916 3.427134 35 H 3.305244 2.186175 1.088390 2.159200 3.324194 36 H 3.479321 4.391327 4.387995 3.711076 2.720468 37 H 5.619628 6.443240 7.270202 7.651827 7.172019 38 H 7.210928 7.831793 8.375069 8.754572 8.441112 39 H 9.229933 9.681195 9.979920 10.342324 10.178146 40 H 8.337540 8.617519 8.304091 8.276412 8.242128 41 H 5.999739 6.446671 6.263841 6.158014 5.942465 42 H 4.300094 5.231649 5.249835 4.237821 2.939436 43 H 4.683459 5.875104 6.284206 5.526963 4.200809 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889853 2.424515 0.000000 24 C 3.615092 2.219682 1.365124 0.000000 25 C 4.863221 3.588053 2.539525 1.474584 0.000000 26 C 6.102338 4.727547 3.025386 2.507904 1.399226 27 C 7.282121 5.975582 4.407747 3.777154 2.419864 28 C 7.445944 6.306961 5.213026 4.269806 2.795350 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398424 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339483 7.346279 9.049098 9.481737 10.915911 33 H 5.014384 6.461015 8.788478 8.612017 9.788747 34 H 2.959993 3.087641 4.335759 4.719765 6.058516 35 H 4.902165 5.340470 6.806705 6.389063 7.097441 36 H 1.084787 2.123878 4.473730 3.903866 4.933680 37 H 4.931774 3.482870 1.079503 2.208196 2.944521 38 H 6.307092 4.853332 2.725984 2.737202 2.160120 39 H 8.228262 6.870285 5.066917 4.650973 3.402261 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453727 3.723104 4.037298 2.672251 2.142747 42 H 2.761005 4.149888 6.478415 6.206912 7.348776 43 H 3.054064 4.067469 6.032203 6.075714 7.344286 26 27 28 29 30 26 C 0.000000 27 C 1.383339 0.000000 28 C 2.406466 1.398294 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408415 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929684 13.252110 13.650162 12.783024 11.407898 33 H 11.075744 12.195951 12.177843 11.026724 9.779193 34 H 6.969189 8.247178 8.713382 8.012048 6.689546 35 H 8.171589 9.030316 8.948683 7.983919 7.003055 36 H 6.264229 7.322189 7.297134 6.197579 4.909182 37 H 2.913294 4.249067 5.290679 5.314698 4.315545 38 H 1.083776 2.128879 3.382304 3.866234 3.396880 39 H 2.144891 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386107 3.865359 3.391147 2.144575 1.082559 42 H 8.628188 9.735017 9.742232 8.635593 7.371084 43 H 8.468367 9.671456 9.894804 8.958961 7.647879 31 32 33 34 35 31 C 0.000000 32 H 15.061740 0.000000 33 H 13.464800 4.164851 0.000000 34 H 10.104927 5.615509 6.075274 0.000000 35 H 10.069521 8.092585 6.993073 4.187336 0.000000 36 H 8.611033 6.910837 4.891531 3.968941 5.151594 37 H 6.630389 9.733334 9.761107 5.043117 7.621664 38 H 4.579740 11.774693 11.296368 6.846511 8.505989 39 H 2.672690 14.056951 13.177980 9.017587 9.920796 40 H 2.673502 13.263422 11.200805 8.633007 8.173836 41 H 4.595033 10.788733 8.889344 6.303628 6.364671 42 H 11.044034 5.197637 2.576493 4.785592 6.232242 43 H 11.248693 4.795005 3.549521 4.772011 7.304067 36 37 38 39 40 36 H 0.000000 37 H 5.544780 0.000000 38 H 6.628192 2.245099 0.000000 39 H 8.326069 4.696561 2.451927 0.000000 40 H 6.506373 6.336500 4.950084 4.296197 0.000000 41 H 4.090033 4.788000 4.288778 4.949116 2.476871 42 H 2.499580 7.481379 8.878808 10.711881 8.882095 43 H 3.188478 6.905893 8.532942 10.555614 9.373343 41 42 43 41 H 0.000000 42 H 6.532820 0.000000 43 H 6.992967 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193379 0.0637136 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8025712742 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000119 0.000075 -0.000049 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2393 2008. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1933 1846. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000000890 0.000001004 -0.000000375 2 9 0.000000444 0.000001904 -0.000000447 3 9 0.000001512 -0.000000161 0.000000950 4 8 -0.000001449 0.000000037 0.000000799 5 1 -0.000000219 -0.000000440 -0.000000704 6 7 0.000000250 -0.000001056 0.000001203 7 7 -0.000000099 -0.000000522 -0.000000182 8 7 0.000000878 -0.000000563 0.000000386 9 7 -0.000000068 -0.000000377 -0.000000186 10 7 0.000000154 -0.000000984 -0.000002017 11 6 0.000000154 -0.000000380 -0.000000818 12 6 0.000000932 0.000000034 0.000000745 13 6 -0.000000076 -0.000000795 0.000000506 14 6 0.000001188 0.000000885 -0.000000362 15 6 -0.000000601 -0.000000623 0.000000695 16 6 0.000000780 0.000000568 -0.000000169 17 6 0.000000744 0.000002202 -0.000000367 18 6 0.000001106 0.000000774 0.000000271 19 6 0.000001339 -0.000000077 0.000000195 20 6 0.000001597 0.000000922 -0.000000065 21 6 -0.000000696 -0.000000668 -0.000000097 22 6 0.000000334 -0.000000112 -0.000000311 23 6 -0.000001395 -0.000000129 0.000000210 24 6 -0.000000839 -0.000000158 -0.000000474 25 6 -0.000000737 -0.000000299 -0.000000160 26 6 -0.000001219 0.000000205 0.000000099 27 6 -0.000000846 -0.000000215 -0.000001161 28 6 -0.000000429 0.000000073 -0.000000297 29 6 0.000000025 -0.000000799 -0.000000313 30 6 0.000000018 0.000000412 0.000000306 31 6 -0.000001005 0.000000767 0.000002106 32 1 -0.000000097 -0.000000028 -0.000000102 33 1 0.000001203 -0.000001031 0.000000488 34 1 -0.000000305 0.000000994 -0.000000065 35 1 0.000001598 0.000001728 0.000000009 36 1 0.000000362 -0.000000545 0.000000165 37 1 -0.000001659 0.000000198 -0.000000613 38 1 -0.000001642 0.000000181 -0.000000671 39 1 -0.000001483 0.000000101 -0.000000478 40 1 0.000000432 -0.000000232 0.000000277 41 1 0.000000235 -0.000000353 0.000000290 42 1 0.000000912 -0.000001127 0.000000535 43 1 -0.000000443 -0.000001315 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002202 RMS 0.000000796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002166 RMS 0.000000255 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 30 33 54 62 DE= 1.45D-10 DEPred=-1.89D-11 R=-7.69D+00 Trust test=-7.69D+00 RLast= 3.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00106 0.00137 0.00231 0.00425 0.00890 Eigenvalues --- 0.01227 0.01376 0.01570 0.01651 0.01751 Eigenvalues --- 0.01833 0.01885 0.01980 0.02061 0.02118 Eigenvalues --- 0.02142 0.02157 0.02170 0.02178 0.02209 Eigenvalues --- 0.02225 0.02234 0.02247 0.02285 0.02316 Eigenvalues --- 0.02444 0.02535 0.02572 0.02632 0.02666 Eigenvalues --- 0.02888 0.03136 0.03846 0.05268 0.05684 Eigenvalues --- 0.05732 0.05897 0.06548 0.06585 0.07421 Eigenvalues --- 0.07951 0.08152 0.09158 0.09954 0.11551 Eigenvalues --- 0.12999 0.13035 0.15602 0.15758 0.15902 Eigenvalues --- 0.15970 0.15986 0.16000 0.16013 0.16097 Eigenvalues --- 0.16302 0.17649 0.19840 0.20414 0.20777 Eigenvalues --- 0.21965 0.22378 0.22881 0.22927 0.23578 Eigenvalues --- 0.23895 0.24288 0.24359 0.24664 0.24991 Eigenvalues --- 0.25135 0.25598 0.25862 0.26294 0.27889 Eigenvalues --- 0.28879 0.29886 0.30845 0.31907 0.32571 Eigenvalues --- 0.33145 0.33830 0.34401 0.34927 0.35019 Eigenvalues --- 0.35143 0.35301 0.35353 0.35429 0.35456 Eigenvalues --- 0.35474 0.35623 0.35700 0.35732 0.35894 Eigenvalues --- 0.36020 0.36199 0.36732 0.39844 0.42086 Eigenvalues --- 0.42752 0.43049 0.43889 0.46060 0.46167 Eigenvalues --- 0.46812 0.47854 0.48095 0.48853 0.49257 Eigenvalues --- 0.50813 0.51234 0.51582 0.52649 0.53457 Eigenvalues --- 0.54386 0.56300 0.57075 0.58888 0.60445 Eigenvalues --- 0.64774 0.67537 1.30834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-6.34192041D-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: 0.37501 0.62499 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 -0.00000 0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 0.00000 0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 -0.00000 0.00000 -0.00000 2.86514 R19 2.05107 0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 -0.00000 0.00000 -0.00000 2.06533 R21 2.95325 -0.00000 0.00001 0.00002 0.00002 2.95327 R22 2.77680 0.00000 -0.00000 -0.00000 -0.00001 2.77680 R23 2.79902 -0.00000 -0.00000 -0.00001 -0.00001 2.79901 R24 2.78017 0.00000 -0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 -0.00000 -0.00001 2.98243 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 -0.00000 -0.00001 -0.00001 2.73768 R29 2.54350 -0.00000 0.00000 0.00001 0.00001 2.54351 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 0.00000 0.00001 2.51455 R32 2.79147 -0.00000 -0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 -0.00000 -0.00000 0.00000 -0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 -0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 -0.00000 -0.00000 -0.00000 2.04574 A1 1.55304 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 -0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 -0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 -0.00000 -0.00000 -0.00000 1.99862 A10 2.15877 0.00000 -0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92666 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 -0.00000 -0.00000 0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 -0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 -0.00000 0.00000 0.00000 0.00001 1.88839 A17 1.90143 0.00000 -0.00000 -0.00000 -0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00001 0.00001 1.95976 A19 1.87489 -0.00000 -0.00000 -0.00001 -0.00001 1.87488 A20 1.90651 0.00000 -0.00000 0.00000 0.00000 1.90651 A21 1.97043 0.00000 -0.00000 -0.00001 -0.00001 1.97042 A22 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2.12092 A59 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A60 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A61 2.10898 -0.00000 -0.00000 -0.00000 -0.00000 2.10898 A62 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A63 2.07323 0.00000 -0.00000 0.00000 0.00000 2.07323 A64 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A65 2.09948 -0.00000 -0.00000 0.00000 0.00000 2.09948 A66 2.09291 -0.00000 -0.00000 -0.00000 -0.00000 2.09291 A67 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 0.00000 0.00000 -0.00000 0.00000 2.09417 A69 2.09607 -0.00000 -0.00000 0.00000 0.00000 2.09607 A70 2.09108 0.00000 0.00000 0.00000 0.00000 2.09108 A71 2.09250 -0.00000 -0.00000 -0.00000 -0.00000 2.09250 A72 2.09961 -0.00000 -0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 -0.00000 -0.00000 -0.00000 -0.00000 2.10863 A74 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A75 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A76 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14121 A77 3.14197 -0.00000 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D73 2.74833 0.00000 0.00003 0.00006 0.00009 2.74842 D74 -0.24438 0.00000 0.00002 0.00004 0.00005 -0.24432 D75 -0.10657 -0.00000 -0.00001 0.00003 0.00001 -0.10656 D76 3.00917 0.00000 -0.00001 0.00003 0.00002 3.00919 D77 1.22914 -0.00000 -0.00001 0.00004 0.00003 1.22918 D78 -1.93830 0.00000 -0.00000 0.00004 0.00004 -1.93826 D79 -2.70129 -0.00000 -0.00001 0.00003 0.00002 -2.70127 D80 0.41446 0.00000 -0.00001 0.00003 0.00003 0.41449 D81 0.00642 -0.00000 -0.00000 -0.00001 -0.00001 0.00641 D82 -3.13551 -0.00000 0.00000 -0.00001 -0.00001 -3.13552 D83 -3.14137 -0.00000 -0.00001 0.00001 -0.00000 -3.14137 D84 -0.00011 -0.00000 -0.00001 -0.00000 -0.00001 -0.00012 D85 -3.12563 -0.00000 -0.00009 0.00006 -0.00002 -3.12565 D86 0.01601 -0.00000 -0.00009 0.00007 -0.00001 0.01600 D87 0.01631 -0.00000 -0.00009 0.00007 -0.00002 0.01629 D88 -3.12523 -0.00000 -0.00009 0.00008 -0.00001 -3.12524 D89 -3.14086 0.00000 -0.00000 0.00001 0.00001 -3.14085 D90 0.00183 -0.00000 -0.00001 0.00001 0.00000 0.00183 D91 0.00069 0.00000 -0.00000 0.00000 -0.00000 0.00069 D92 -3.13981 -0.00000 -0.00001 0.00000 -0.00001 -3.13982 D93 3.14124 -0.00000 0.00000 -0.00001 -0.00001 3.14123 D94 -0.00008 -0.00000 0.00000 -0.00001 -0.00000 -0.00009 D95 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D99 3.13993 0.00000 0.00001 -0.00000 0.00001 3.13993 D100 -0.00105 0.00000 0.00001 -0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D106 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D111 -3.14139 0.00000 -0.00000 0.00001 0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000626 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-2.213087D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704830 5.287688 7.303618 2 9 0 -1.133183 7.890982 3.766047 3 9 0 3.822675 9.715656 3.919719 4 8 0 3.136737 5.682786 4.877095 5 1 0 3.383791 5.429998 3.961532 6 7 0 5.344187 7.383721 0.976039 7 7 0 4.519231 5.987296 2.532624 8 7 0 5.005860 7.108923 3.116839 9 7 0 2.010148 7.549692 8.469496 10 7 0 -0.422684 9.362548 15.450252 11 6 0 4.742338 6.203010 1.250397 12 6 0 5.487705 7.927068 2.170932 13 6 0 4.928926 7.269507 4.559363 14 6 0 3.522457 6.995609 5.054925 15 6 0 2.376026 8.048016 4.911762 16 6 0 1.037609 7.525838 4.551433 17 6 0 0.081618 8.356604 4.102288 18 6 0 0.274856 9.788493 4.207812 19 6 0 1.550953 10.216003 4.186910 20 6 0 2.586000 9.400615 4.372481 21 6 0 3.025154 7.624214 6.286482 22 6 0 2.275325 6.934986 7.356429 23 6 0 1.067015 5.490175 8.883120 24 6 0 1.322316 6.746486 9.352232 25 6 0 0.939929 7.292728 10.667450 26 6 0 0.257248 6.517348 11.611149 27 6 0 -0.095388 7.044520 12.840524 28 6 0 0.232981 8.368275 13.148861 29 6 0 0.915106 9.152663 12.215155 30 6 0 1.262763 8.615146 10.987731 31 6 0 -0.129920 8.918761 14.422276 32 1 0 4.461057 5.483793 0.494639 33 1 0 5.921527 8.890473 2.393994 34 1 0 0.833419 6.470151 4.666029 35 1 0 -0.580665 10.406756 4.473194 36 1 0 3.628645 8.430163 6.690224 37 1 0 0.550529 4.677642 9.371341 38 1 0 -0.003995 5.489064 11.389892 39 1 0 -0.624046 6.436006 13.564929 40 1 0 1.169357 10.178742 12.454551 41 1 0 1.790961 9.216257 10.258618 42 1 0 5.264884 8.271368 4.807269 43 1 0 5.590719 6.540224 5.033346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229328 0.000000 3 F 5.961790 5.283330 0.000000 4 O 2.845079 4.933839 4.201323 0.000000 5 H 3.742819 5.147592 4.308275 0.981424 0.000000 6 N 7.594506 7.070911 4.051935 4.794189 4.071038 7 N 5.583251 6.090577 4.038551 2.738715 1.908294 8 N 5.634076 6.222615 2.973148 2.937003 2.482621 9 N 2.563036 5.667402 5.355103 4.202368 5.167373 10 N 9.354061 11.797922 12.292313 11.747416 12.725757 11 C 6.834160 6.610559 4.506634 4.000190 3.129449 12 C 6.900792 6.810422 3.004934 4.229322 3.723985 13 C 4.674755 6.145303 2.759816 2.414659 2.475608 14 C 3.358181 4.913032 2.962681 1.379822 1.914648 15 C 3.713609 3.694844 2.420323 2.484793 2.961848 16 C 3.609573 2.337199 3.598744 2.812336 3.200796 17 C 4.722455 1.343727 3.984453 4.133204 4.414655 18 C 5.646777 2.403805 3.560242 5.049270 5.359348 19 C 5.833167 3.575952 2.341465 4.851919 5.129906 20 C 5.126812 4.059443 1.354108 3.792123 4.070768 21 C 2.870048 4.869858 3.257566 2.401659 3.216923 22 C 1.744089 5.042093 4.683737 2.908115 3.875437 23 C 1.715412 6.065409 7.076985 4.513213 5.439954 24 C 2.543862 6.208447 6.676823 4.944739 5.919668 25 C 3.990066 7.230841 7.727398 6.398914 7.376419 26 C 4.707694 8.084912 9.060880 7.371258 8.335121 27 C 6.081494 9.172766 10.102819 8.701560 9.672014 28 C 6.769286 9.493757 9.993918 9.168739 10.147319 29 C 6.299595 8.784916 8.808244 8.415629 9.384824 30 C 4.983984 7.643147 7.597438 7.032097 8.000712 31 C 8.199164 10.752585 11.249967 10.594955 11.573452 32 H 7.348295 6.913190 5.481549 4.582504 3.630805 33 H 7.407092 7.256063 2.722857 4.920376 4.568607 34 H 3.019015 2.587712 4.475034 2.443310 2.842996 35 H 6.280100 2.671040 4.491476 6.024791 6.383325 36 H 3.735300 5.613959 3.060366 3.328286 4.062844 37 H 2.445413 6.676808 8.112257 5.281765 6.153003 38 H 4.433766 8.072626 9.397392 7.233137 8.164626 39 H 6.778372 9.919389 11.115733 9.496805 10.454667 40 H 7.123290 9.275001 8.949743 9.027848 9.979261 41 H 4.916615 7.242958 6.675245 6.577030 7.518388 42 H 5.273337 6.493389 2.225687 3.351811 3.511006 43 H 4.671521 6.974342 3.801252 2.604159 2.692939 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203369 6.631971 6.149758 0.000000 10 N 15.705903 14.236571 13.662394 7.611574 0.000000 11 C 1.353356 1.319248 2.091346 7.835420 15.436839 12 C 1.320452 2.198062 1.340252 7.204702 14.605945 13 C 3.609112 2.433020 1.453472 4.887424 12.313895 14 C 4.484043 2.893485 2.443257 3.775366 11.367909 15 C 4.974051 3.807912 3.319590 3.611048 10.982738 16 C 5.599130 4.308642 4.240153 4.037031 11.148552 17 C 6.197949 5.269713 5.174552 4.841781 11.403619 18 C 6.474983 5.938861 5.545514 5.117169 11.272109 19 C 5.720152 5.424877 4.768164 5.065631 11.466757 20 C 4.817808 4.332805 3.561491 4.532445 11.479139 21 C 5.799703 4.359268 3.772978 2.408598 9.944047 22 C 7.094268 5.403917 5.045810 1.298885 8.870303 23 C 9.187037 7.245256 7.168323 2.302650 7.767992 24 C 9.313545 7.569921 7.251207 1.377489 6.861096 25 C 10.645620 8.982815 8.577723 2.458129 5.386656 26 C 11.820876 10.043161 9.749492 3.742776 4.826611 27 C 13.056417 11.343070 10.980753 4.877946 3.505861 28 C 13.239009 11.693823 11.180690 5.071967 2.591307 29 C 12.209162 10.805585 10.182853 4.218837 3.507077 30 C 10.881562 9.433929 8.844797 2.834657 4.828399 31 C 14.598749 13.098546 12.548493 6.472235 1.157321 32 H 2.149742 2.100067 3.132697 8.594955 16.203889 33 H 2.148074 3.227087 2.129524 7.349035 14.523696 34 H 5.898954 4.285997 4.496364 4.125102 11.235801 35 H 7.514833 7.021850 6.627570 5.553878 11.027744 36 H 6.057230 4.903711 4.051109 2.561362 9.696427 37 H 10.039079 8.014602 8.054806 3.345517 7.736190 38 H 11.859221 9.957862 9.806427 4.102642 5.627228 39 H 13.964173 12.180575 11.887442 5.843176 3.487067 40 H 12.529867 11.279828 10.551560 4.847627 3.489268 41 H 10.106922 8.806851 8.110576 2.454880 5.645768 42 H 3.933513 3.308624 2.067831 4.952377 12.116608 43 H 4.151386 2.776226 2.082902 5.064252 12.354693 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481592 2.539532 0.000000 14 C 4.073175 3.612095 1.516165 0.000000 15 C 4.733823 4.148412 2.692130 1.562806 0.000000 16 C 5.135341 5.062719 3.899759 2.590197 1.481171 17 C 5.873122 5.756771 4.988697 3.820890 2.452506 18 C 6.446735 5.898100 5.303702 4.366316 2.817751 19 C 5.908651 4.980101 4.497918 3.874431 2.430293 20 C 4.962044 3.929129 3.172673 2.669595 1.471203 21 C 5.507331 4.805583 2.594823 1.469417 1.578236 22 C 6.626127 6.180047 3.870023 2.618383 2.688005 23 C 8.501447 8.398477 6.064261 4.790679 4.901811 24 C 8.810883 8.385423 6.021029 4.834205 4.745741 25 C 10.214044 9.657923 7.295298 6.185319 5.980032 26 C 11.294247 10.884056 8.492232 7.339918 7.191241 27 C 12.587405 12.074353 9.688755 8.585263 8.365414 28 C 12.907212 12.178740 9.850821 8.844018 8.517336 29 C 11.982240 11.103925 8.846930 7.919599 7.529547 30 C 10.617981 9.800996 7.521663 6.551893 6.203095 31 C 14.304286 13.514311 11.206651 10.236485 9.873593 32 H 1.080538 3.135851 4.464264 4.895178 5.516664 33 H 3.149724 1.079865 2.881252 4.052975 4.429387 34 H 5.197841 5.478183 4.174149 2.767358 2.220288 35 H 7.509479 6.947977 6.340770 5.367490 3.807627 36 H 5.982662 4.912556 2.752894 2.177940 2.208623 37 H 9.265406 9.315598 7.003089 5.730338 5.880451 38 H 11.218144 11.004175 8.611610 7.405225 7.360632 39 H 13.435032 13.015373 10.612750 9.482975 9.299264 40 H 12.413932 11.378532 9.215856 8.391893 7.930303 41 H 9.946775 8.985465 6.791036 5.916737 5.504176 42 H 4.147589 2.668045 1.085380 2.173694 2.899363 43 H 3.891551 3.182352 1.092924 2.117911 3.552812 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412359 1.448717 0.000000 19 C 2.762859 2.371386 1.345967 0.000000 20 C 2.438100 2.726700 2.349245 1.330645 0.000000 21 C 2.640153 3.737847 4.070517 3.646758 2.647991 22 C 3.122347 4.174061 4.696612 4.619052 3.883271 23 C 4.786262 5.660723 6.400122 6.679973 6.159929 24 C 4.871973 5.629718 6.067622 6.226586 5.782666 25 C 6.121237 6.705959 6.956874 7.135565 6.839545 26 C 7.173953 7.732833 8.093831 8.394823 8.132320 27 C 8.379998 8.837967 9.065880 9.362360 9.189602 28 C 8.675995 9.047847 9.053239 9.244875 9.144795 29 C 7.835445 8.194328 8.058023 8.123282 8.022524 30 C 6.531709 6.990799 6.951259 6.992636 6.791867 31 C 10.036777 10.337452 10.259413 10.453272 10.421458 32 H 5.687489 6.359848 7.059914 6.670486 5.821941 33 H 5.510847 6.108014 5.998440 4.906475 3.911573 34 H 1.081342 2.107538 3.396079 3.843933 3.427146 35 H 3.305242 2.186165 1.088390 2.159200 3.324189 36 H 3.479325 4.391381 4.388090 3.711147 2.720445 37 H 5.619696 6.443412 7.270408 7.651968 7.172044 38 H 7.210958 7.831941 8.375269 8.754700 8.441112 39 H 9.229948 9.681335 9.980122 10.342449 10.178134 40 H 8.337538 8.617637 8.304284 8.276527 8.242100 41 H 5.999751 6.446802 6.264046 6.158144 5.942448 42 H 4.300131 5.231684 5.249896 4.237893 2.939500 43 H 4.683427 5.875058 6.284199 5.526981 4.200824 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282121 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511398 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821649 7.723132 6.623451 5.703780 4.229335 32 H 6.339453 7.346261 9.049099 9.481722 10.915891 33 H 5.014365 6.460997 8.788463 8.611998 9.788728 34 H 2.959971 3.087623 4.335756 4.719733 6.058468 35 H 4.902294 5.340685 6.806987 6.389361 7.097759 36 H 1.084787 2.123878 4.473732 3.903871 4.933689 37 H 4.931776 3.482872 1.079503 2.208197 2.944521 38 H 6.307092 4.853331 2.725981 2.737201 2.160120 39 H 8.228262 6.870285 5.066914 4.650972 3.402260 40 H 6.929262 6.142961 5.894765 4.629056 3.402270 41 H 4.453728 3.723105 4.037299 2.672252 2.142747 42 H 2.761027 4.149891 6.478403 6.206916 7.348789 43 H 3.054097 4.067479 6.032186 6.075738 7.344334 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929671 13.252092 13.650136 12.782991 11.407868 33 H 11.075727 12.195934 12.177825 11.026704 9.779172 34 H 6.969139 8.247117 8.713314 8.011981 6.689488 35 H 8.171903 9.030633 8.949001 7.984236 7.003377 36 H 6.264238 7.322200 7.297147 6.197593 4.909194 37 H 2.913292 4.249064 5.290677 5.314697 4.315545 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628197 9.735033 9.742258 8.635625 7.371110 43 H 8.468407 9.671512 9.894883 8.959049 7.647954 31 32 33 34 35 31 C 0.000000 32 H 15.061712 0.000000 33 H 13.464783 4.164852 0.000000 34 H 10.104854 5.615439 6.075274 0.000000 35 H 10.069833 8.092184 6.992904 4.187324 0.000000 36 H 8.611049 6.910809 4.891502 3.968917 5.151741 37 H 6.630388 9.733342 9.761094 5.043122 7.621955 38 H 4.579741 11.774688 11.296353 6.846469 8.506289 39 H 2.672691 14.056937 13.177965 9.017527 9.921108 40 H 2.673503 13.263383 11.200784 8.632935 8.174143 41 H 4.595034 10.788697 8.889321 6.303573 6.364984 42 H 11.044066 5.197643 2.576503 4.785625 6.232330 43 H 11.248784 4.795002 3.549548 4.771974 7.304097 36 37 38 39 40 36 H 0.000000 37 H 5.544781 0.000000 38 H 6.628199 2.245095 0.000000 39 H 8.326081 4.696558 2.451927 0.000000 40 H 6.506389 6.336500 4.950084 4.296197 0.000000 41 H 4.090044 4.788002 4.288778 4.949117 2.476871 42 H 2.499603 7.481361 8.878808 10.711894 8.882136 43 H 3.188549 6.905862 8.532962 10.555666 9.373448 41 42 43 41 H 0.000000 42 H 6.532853 0.000000 43 H 6.993052 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193405 0.0637134 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8031296351 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000095 -0.000022 0.000012 Rot= 1.000000 0.000000 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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1682 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2344 1824. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512379 A.U. after 5 cycles NFock= 5 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 -0.000001185 -0.000000363 -0.000000509 2 9 0.000000464 0.000001888 -0.000000464 3 9 0.000000674 -0.000000422 0.000000317 4 8 -0.000000167 -0.000000155 -0.000000513 5 1 -0.000000664 0.000000120 -0.000000081 6 7 0.000000777 -0.000000103 -0.000000450 7 7 -0.000000034 -0.000000249 0.000000411 8 7 -0.000000320 -0.000000945 -0.000000172 9 7 -0.000000426 -0.000000123 0.000000004 10 7 -0.000000662 0.000000557 0.000001378 11 6 0.000000217 -0.000000271 0.000001055 12 6 0.000000711 -0.000000960 0.000000997 13 6 0.000000545 -0.000001198 0.000000332 14 6 -0.000000086 -0.000000918 0.000000089 15 6 0.000000762 0.000000573 -0.000000062 16 6 -0.000000005 0.000000849 -0.000000205 17 6 0.000000796 0.000001267 0.000000193 18 6 0.000001085 0.000001251 -0.000000152 19 6 0.000001776 0.000000725 0.000000622 20 6 0.000001577 0.000000464 0.000000153 21 6 0.000000565 0.000000003 0.000000382 22 6 -0.000001025 0.000000068 0.000000141 23 6 -0.000001273 0.000000374 -0.000000655 24 6 -0.000000468 -0.000000043 -0.000000203 25 6 -0.000000674 0.000000099 -0.000000253 26 6 -0.000001060 0.000000019 -0.000000520 27 6 -0.000001107 0.000000136 -0.000000161 28 6 -0.000000380 -0.000000044 -0.000000175 29 6 -0.000000038 -0.000000146 0.000000212 30 6 -0.000000191 -0.000000343 -0.000000081 31 6 -0.000000177 -0.000001066 -0.000001667 32 1 0.000000079 -0.000000005 -0.000000003 33 1 0.000001163 -0.000000819 0.000000628 34 1 -0.000000031 0.000000808 -0.000000505 35 1 0.000001574 0.000001675 0.000000238 36 1 0.000000618 -0.000000688 0.000000168 37 1 -0.000001552 0.000000389 -0.000000795 38 1 -0.000001472 0.000000324 -0.000000534 39 1 -0.000001412 0.000000204 -0.000000632 40 1 0.000000467 -0.000000479 0.000000255 41 1 0.000000313 -0.000000344 0.000000281 42 1 0.000000288 -0.000001119 0.000000538 43 1 -0.000000039 -0.000000988 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001648 RMS 0.000000216 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 29 30 33 61 62 63 DE= 1.09D-10 DEPred=-2.21D-10 R=-4.91D-01 Trust test=-4.91D-01 RLast= 5.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00103 0.00199 0.00282 0.00347 0.00796 Eigenvalues --- 0.01172 0.01490 0.01535 0.01623 0.01819 Eigenvalues --- 0.01881 0.01904 0.02002 0.02062 0.02097 Eigenvalues --- 0.02120 0.02163 0.02170 0.02202 0.02204 Eigenvalues --- 0.02229 0.02234 0.02246 0.02304 0.02370 Eigenvalues --- 0.02450 0.02549 0.02578 0.02601 0.02695 Eigenvalues --- 0.02798 0.03486 0.03778 0.05217 0.05633 Eigenvalues --- 0.05709 0.05858 0.06507 0.06589 0.07462 Eigenvalues --- 0.07889 0.08397 0.09229 0.10051 0.11566 Eigenvalues --- 0.12888 0.13120 0.15615 0.15759 0.15892 Eigenvalues --- 0.15967 0.15984 0.16000 0.16014 0.16108 Eigenvalues --- 0.16330 0.17732 0.19893 0.20554 0.20785 Eigenvalues --- 0.21977 0.22413 0.22866 0.22928 0.23547 Eigenvalues --- 0.23926 0.24332 0.24424 0.24683 0.24980 Eigenvalues --- 0.25265 0.25697 0.25850 0.26255 0.28168 Eigenvalues --- 0.28926 0.29886 0.31054 0.31899 0.32498 Eigenvalues --- 0.33131 0.33993 0.34397 0.34815 0.35003 Eigenvalues --- 0.35107 0.35312 0.35352 0.35407 0.35465 Eigenvalues --- 0.35476 0.35630 0.35648 0.35733 0.35901 Eigenvalues --- 0.36033 0.36200 0.36661 0.39809 0.42104 Eigenvalues --- 0.42648 0.42764 0.43992 0.46099 0.46194 Eigenvalues --- 0.46813 0.47901 0.48118 0.49058 0.49290 Eigenvalues --- 0.50844 0.51403 0.51551 0.52677 0.53237 Eigenvalues --- 0.54316 0.56401 0.56910 0.58877 0.60437 Eigenvalues --- 0.64702 0.67545 1.29416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-6.47830266D-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: 0.41724 0.58276 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 -0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 0.00000 -0.00000 2.60749 R7 2.55747 0.00000 0.00000 -0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 0.00000 0.00000 2.74667 R13 2.45454 -0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 -0.00000 0.00000 2.18702 R16 2.04192 -0.00000 -0.00000 0.00000 -0.00000 2.04192 R17 2.04065 0.00000 0.00000 -0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95327 0.00000 -0.00001 -0.00000 -0.00001 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79901 0.00000 0.00001 0.00000 0.00001 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98243 -0.00000 0.00000 -0.00000 0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73768 0.00000 0.00001 -0.00000 0.00001 2.73769 R29 2.54351 0.00000 -0.00001 -0.00000 -0.00001 2.54350 R30 2.05676 0.00000 -0.00000 0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-2.058016D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704790 5.287717 7.303581 2 9 0 -1.133243 7.890955 3.766139 3 9 0 3.822579 9.715660 3.919562 4 8 0 3.136767 5.682796 4.877090 5 1 0 3.383853 5.429996 3.961540 6 7 0 5.344259 7.383663 0.976046 7 7 0 4.519329 5.987259 2.532663 8 7 0 5.005891 7.108930 3.116847 9 7 0 2.010128 7.549711 8.469475 10 7 0 -0.422604 9.362520 15.450276 11 6 0 4.742458 6.202934 1.250434 12 6 0 5.487723 7.927062 2.170922 13 6 0 4.928922 7.269564 4.559364 14 6 0 3.522454 6.995630 5.054909 15 6 0 2.376012 8.048012 4.911727 16 6 0 1.037589 7.525817 4.551420 17 6 0 0.081563 8.356583 4.102351 18 6 0 0.274785 9.788476 4.207916 19 6 0 1.550877 10.215988 4.186956 20 6 0 2.585949 9.400615 4.372438 21 6 0 3.025133 7.624239 6.286459 22 6 0 2.275300 6.935010 7.356403 23 6 0 1.066973 5.490201 8.883084 24 6 0 1.322289 6.746506 9.352205 25 6 0 0.939916 7.292739 10.667431 26 6 0 0.257153 6.517385 11.611092 27 6 0 -0.095462 7.044546 12.840477 28 6 0 0.233013 8.368264 13.148864 29 6 0 0.915217 9.152627 12.215194 30 6 0 1.262851 8.615121 10.987759 31 6 0 -0.129864 8.918738 14.422291 32 1 0 4.461232 5.483675 0.494696 33 1 0 5.921495 8.890496 2.393957 34 1 0 0.833429 6.470121 4.665978 35 1 0 -0.580725 10.406721 4.473374 36 1 0 3.628611 8.430197 6.690202 37 1 0 0.550486 4.677667 9.371301 38 1 0 -0.004176 5.489132 11.389796 39 1 0 -0.624185 6.436053 13.564852 40 1 0 1.169551 10.178677 12.454629 41 1 0 1.791111 9.216212 10.258675 42 1 0 5.264828 8.271451 4.807237 43 1 0 5.590742 6.540332 5.033388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229224 0.000000 3 F 5.961820 5.283300 0.000000 4 O 2.845084 4.933879 4.201331 0.000000 5 H 3.742825 5.147685 4.308266 0.981424 0.000000 6 N 7.594500 7.071068 4.051915 4.794176 4.071018 7 N 5.583247 6.090738 4.038554 2.738707 1.908281 8 N 5.634078 6.222710 2.973150 2.936995 2.482607 9 N 2.563037 5.667328 5.355186 4.202370 5.167377 10 N 9.354061 11.797863 12.292422 11.747414 12.725758 11 C 6.834153 6.610753 4.506624 4.000178 3.129431 12 C 6.900791 6.810522 3.004918 4.229311 3.723966 13 C 4.674770 6.145338 2.759842 2.414664 2.475610 14 C 3.358184 4.913049 2.962709 1.379822 1.914649 15 C 3.713588 3.694849 2.420330 2.484792 2.961858 16 C 3.609521 2.337200 3.598725 2.812354 3.200840 17 C 4.722360 1.343727 3.984432 4.133234 4.414732 18 C 5.646671 2.403808 3.560238 5.049291 5.359417 19 C 5.833087 3.575943 2.341465 4.851923 5.129945 20 C 5.126790 4.059441 1.354106 3.792130 4.070787 21 C 2.870049 4.869830 3.257631 2.401663 3.216929 22 C 1.744089 5.042023 4.683797 2.908119 3.875442 23 C 1.715412 6.065287 7.077034 4.513216 5.439959 24 C 2.543862 6.208344 6.676896 4.944741 5.919672 25 C 3.990066 7.230745 7.727485 6.398915 7.376423 26 C 4.707694 8.084750 9.060952 7.371261 8.335125 27 C 6.081494 9.172623 10.102901 8.701563 9.672018 28 C 6.769286 9.493682 9.994021 9.168738 10.147321 29 C 6.299595 8.784904 8.808363 8.415627 9.384826 30 C 4.983984 7.643133 7.597552 7.032095 8.000714 31 C 8.199164 10.752520 11.250075 10.594954 11.573454 32 H 7.348284 6.913428 5.481540 4.582492 3.630789 33 H 7.407093 7.256122 2.722833 4.920366 4.568589 34 H 3.018990 2.587718 4.475006 2.443319 2.843018 35 H 6.279957 2.671055 4.491476 6.024798 6.383388 36 H 3.735305 5.613928 3.060471 3.328287 4.062845 37 H 2.445413 6.676676 8.112300 5.281767 6.153006 38 H 4.433766 8.072403 9.397445 7.233143 8.164632 39 H 6.778371 9.919207 11.115806 9.496808 10.454670 40 H 7.123290 9.275041 8.949877 9.027844 9.979262 41 H 4.916616 7.243009 6.675377 6.577026 7.518389 42 H 5.273355 6.493380 2.225711 3.351814 3.511002 43 H 4.671557 6.974387 3.801278 2.604187 2.692966 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203382 6.631974 6.149757 0.000000 10 N 15.705921 14.236566 13.662383 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436851 12 C 1.320452 2.198062 1.340252 7.204709 14.605949 13 C 3.609113 2.433020 1.453473 4.887413 12.313865 14 C 4.484046 2.893492 2.443258 3.775367 11.367907 15 C 4.974077 3.807946 3.319599 3.611059 10.982769 16 C 5.599189 4.308718 4.240191 4.037023 11.148574 17 C 6.198091 5.269856 5.174637 4.841712 11.403574 18 C 6.475159 5.939013 5.545608 5.117067 11.272021 19 C 5.720294 5.424992 4.768235 5.065561 11.466709 20 C 4.817869 4.332866 3.561524 4.532452 11.479169 21 C 5.799717 4.359279 3.772982 2.408598 9.944046 22 C 7.094277 5.403921 5.045812 1.298885 8.870303 23 C 9.187036 7.245252 7.168323 2.302650 7.767993 24 C 9.313553 7.569919 7.251205 1.377489 6.861097 25 C 10.645631 8.982813 8.577719 2.458129 5.386656 26 C 11.820884 10.043159 9.749494 3.742776 4.826614 27 C 13.056428 11.343067 10.980753 4.877946 3.505863 28 C 13.239025 11.693819 11.180682 5.071967 2.591308 29 C 12.209181 10.805581 10.182840 4.218836 3.507075 30 C 10.881580 9.433926 8.844785 2.834657 4.828397 31 C 14.598767 13.098542 12.548484 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594970 16.203909 33 H 2.148073 3.227087 2.129525 7.349042 14.523701 34 H 5.898961 4.286029 4.496368 4.125133 11.235866 35 H 7.515027 7.022005 6.627660 5.553724 11.027590 36 H 6.057249 4.903718 4.051113 2.561358 9.696415 37 H 10.039073 8.014594 8.054805 3.345517 7.736194 38 H 11.859224 9.957863 9.806437 4.102643 5.627230 39 H 13.964181 12.180573 11.887445 5.843177 3.487071 40 H 12.529891 11.279823 10.551541 4.847626 3.489265 41 H 10.106943 8.806848 8.110558 2.454879 5.645765 42 H 3.933510 3.308623 2.067830 4.952370 12.116584 43 H 4.151384 2.776228 2.082903 5.064220 12.354619 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612095 1.516165 0.000000 15 C 4.733861 4.148420 2.692117 1.562798 0.000000 16 C 5.135425 5.062753 3.899770 2.590204 1.481176 17 C 5.873293 5.756863 4.988723 3.820902 2.452508 18 C 6.446930 5.898214 5.303718 4.366319 2.817751 19 C 5.908803 4.980194 4.497921 3.874424 2.430280 20 C 4.962117 3.929164 3.172672 2.669599 1.471204 21 C 5.507347 4.805591 2.594815 1.469419 1.578237 22 C 6.626135 6.180052 3.870021 2.618385 2.688002 23 C 8.501442 8.398478 6.064267 4.790681 4.901801 24 C 8.810887 8.385427 6.021024 4.834206 4.745746 25 C 10.214051 9.657928 7.295286 6.185320 5.980045 26 C 11.294250 10.884064 8.492236 7.339921 7.191236 27 C 12.587410 12.074361 9.688751 8.585265 8.365417 28 C 12.907222 12.178746 9.850798 8.844018 8.517361 29 C 11.982255 11.103928 8.846892 7.919596 7.529590 30 C 10.617995 9.800999 7.521627 6.551890 6.203137 31 C 14.304297 13.514316 11.206624 10.236484 9.873621 32 H 1.080538 3.135850 4.464264 4.895187 5.516713 33 H 3.149724 1.079865 2.881252 4.052972 4.429379 34 H 5.197868 5.478178 4.174151 2.767360 2.220291 35 H 7.509690 6.948098 6.340770 5.367476 3.807618 36 H 5.982678 4.912569 2.752880 2.177942 2.208630 37 H 9.265395 9.315596 7.003097 5.730339 5.880439 38 H 11.218142 11.004185 8.611631 7.405231 7.360607 39 H 13.435033 13.015383 10.612755 9.482979 9.299257 40 H 12.413951 11.378533 9.215803 8.391888 7.930363 41 H 9.946793 8.985466 6.790983 5.916732 5.504240 42 H 4.147587 2.668041 1.085381 2.173689 2.899328 43 H 3.891551 3.182349 1.092924 2.117917 3.552800 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412362 1.448722 0.000000 19 C 2.762846 2.371377 1.345963 0.000000 20 C 2.438098 2.726700 2.349251 1.330642 0.000000 21 C 2.640148 3.737815 4.070464 3.646712 2.647994 22 C 3.122324 4.173991 4.696520 4.618982 3.883266 23 C 4.786220 5.660617 6.399994 6.679883 6.159915 24 C 4.871952 5.629629 6.067501 6.226505 5.782665 25 C 6.121229 6.705878 6.956754 7.135489 6.839554 26 C 7.173909 7.732701 8.093662 8.394711 8.132306 27 C 8.379969 8.837852 9.065724 9.362259 9.189598 28 C 8.676007 9.047788 9.053137 9.244817 9.144818 29 C 7.835491 8.194320 8.057975 8.123263 8.022572 30 C 6.531752 6.990788 6.951209 6.992614 6.791911 31 C 10.036795 10.337401 10.259320 10.453220 10.421486 32 H 5.687590 6.360053 7.060145 6.670662 5.822026 33 H 5.510857 6.108067 5.998513 4.906535 3.911583 34 H 1.081342 2.107539 3.396084 3.843919 3.427140 35 H 3.305244 2.186172 1.088390 2.159199 3.324193 36 H 3.479323 4.391348 4.388031 3.711101 2.720457 37 H 5.619651 6.443302 7.270277 7.651876 7.172027 38 H 7.210877 7.831761 8.375057 8.754556 8.441076 39 H 9.229899 9.681190 9.979937 10.342328 10.178117 40 H 8.337612 8.617673 8.304284 8.276546 8.242170 41 H 5.999832 6.446847 6.264058 6.158168 5.942521 42 H 4.300112 5.231668 5.249865 4.237854 2.939466 43 H 4.683447 5.875087 6.284206 5.526970 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727547 3.025383 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346270 9.049093 9.481728 10.915901 33 H 5.014369 6.461001 8.788468 8.612004 9.788735 34 H 2.959986 3.087637 4.335755 4.719756 6.058504 35 H 4.902213 5.340553 6.806807 6.389181 7.097575 36 H 1.084787 2.123878 4.473734 3.903870 4.933685 37 H 4.931776 3.482872 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725980 2.737202 2.160120 39 H 8.228263 6.870285 5.066913 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453727 3.723104 4.037300 2.672253 2.142747 42 H 2.761017 4.149892 6.478416 6.206917 7.348784 43 H 3.054077 4.067471 6.032198 6.075720 7.344299 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929672 13.252097 13.650152 12.783016 11.407890 33 H 11.075740 12.195946 12.177832 11.026706 9.779174 34 H 6.969142 8.247135 8.713369 8.012066 6.689570 35 H 8.171657 9.030399 8.948832 7.984132 7.003271 36 H 6.264243 7.322201 7.297139 6.197576 4.909177 37 H 2.913292 4.249064 5.290678 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628210 9.735038 9.742242 8.635590 7.371078 43 H 8.468404 9.671493 9.894824 8.958959 7.647870 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464790 4.164851 0.000000 34 H 10.104915 5.615480 6.075254 0.000000 35 H 10.069673 8.092440 6.992981 4.187332 0.000000 36 H 8.611040 6.910828 4.891515 3.968932 5.151649 37 H 6.630389 9.733329 9.761096 5.043115 7.621770 38 H 4.579740 11.774680 11.296370 6.846433 8.505997 39 H 2.672691 14.056937 13.177979 9.017526 9.920840 40 H 2.673503 13.263415 11.200782 8.633044 8.174099 41 H 4.595033 10.788728 8.889317 6.303684 6.364953 42 H 11.044046 5.197640 2.576499 4.785607 6.232282 43 H 11.248717 4.795002 3.549545 4.771995 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628212 2.245094 0.000000 39 H 8.326086 4.696557 2.451927 0.000000 40 H 6.506364 6.336502 4.950084 4.296198 0.000000 41 H 4.090015 4.788004 4.288779 4.949116 2.476871 42 H 2.499593 7.481376 8.878839 10.711909 8.882084 43 H 3.188507 6.905880 8.532997 10.555665 9.373329 41 42 43 41 H 0.000000 42 H 6.532799 0.000000 43 H 6.992935 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193387 0.0637134 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8026930041 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000003 -0.000029 0.000021 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1765 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 739 592. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001073 -0.000000050 -0.000000439 2 9 0.000000584 0.000001877 -0.000000352 3 9 0.000001437 -0.000000251 0.000000522 4 8 -0.000000386 -0.000000183 -0.000000287 5 1 -0.000000633 -0.000000006 -0.000000054 6 7 0.000000800 -0.000000400 0.000000191 7 7 -0.000000044 -0.000000299 0.000000099 8 7 0.000000300 -0.000000649 0.000000402 9 7 -0.000000295 -0.000000127 0.000000037 10 7 -0.000000384 -0.000000225 -0.000000050 11 6 0.000000151 -0.000000255 0.000000268 12 6 0.000000620 -0.000000884 0.000000455 13 6 0.000000105 -0.000000919 0.000000205 14 6 0.000000009 -0.000000235 0.000000232 15 6 0.000000215 0.000000313 0.000000014 16 6 0.000000461 0.000000940 -0.000000137 17 6 0.000000618 0.000001496 -0.000000264 18 6 0.000001345 0.000000989 0.000000245 19 6 0.000001583 0.000001132 0.000000083 20 6 0.000000942 -0.000000082 0.000000570 21 6 0.000000229 -0.000000477 0.000000033 22 6 -0.000000420 -0.000000153 -0.000000042 23 6 -0.000001119 0.000000284 -0.000000651 24 6 -0.000000662 0.000000061 -0.000000165 25 6 -0.000000602 0.000000025 -0.000000204 26 6 -0.000001060 0.000000140 -0.000000585 27 6 -0.000001082 0.000000177 -0.000000219 28 6 -0.000000539 -0.000000214 -0.000000079 29 6 -0.000000037 -0.000000150 0.000000186 30 6 -0.000000119 -0.000000459 -0.000000031 31 6 -0.000000381 -0.000000086 -0.000000183 32 1 -0.000000057 -0.000000018 -0.000000008 33 1 0.000001175 -0.000000919 0.000000758 34 1 -0.000000222 0.000000913 -0.000000331 35 1 0.000001600 0.000001531 0.000000041 36 1 0.000000404 -0.000000562 0.000000326 37 1 -0.000001605 0.000000330 -0.000000664 38 1 -0.000001493 0.000000253 -0.000000615 39 1 -0.000001369 0.000000225 -0.000000551 40 1 0.000000363 -0.000000463 0.000000271 41 1 0.000000275 -0.000000347 0.000000155 42 1 0.000000553 -0.000001022 0.000000535 43 1 -0.000000185 -0.000001249 0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001877 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000058 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 29 33 64 DE= -2.69D-10 DEPred=-2.06D-10 R= 1.31D+00 Trust test= 1.31D+00 RLast= 3.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00084 0.00250 0.00297 0.00327 0.00824 Eigenvalues --- 0.01219 0.01512 0.01518 0.01621 0.01817 Eigenvalues --- 0.01876 0.01898 0.02027 0.02060 0.02106 Eigenvalues --- 0.02121 0.02166 0.02169 0.02202 0.02205 Eigenvalues --- 0.02232 0.02234 0.02244 0.02306 0.02366 Eigenvalues --- 0.02435 0.02554 0.02578 0.02600 0.02680 Eigenvalues --- 0.02808 0.03648 0.03789 0.05248 0.05666 Eigenvalues --- 0.05730 0.05880 0.06554 0.06610 0.07477 Eigenvalues --- 0.07995 0.08412 0.09194 0.10207 0.11720 Eigenvalues --- 0.13053 0.13131 0.15622 0.15765 0.15892 Eigenvalues --- 0.15970 0.15989 0.16000 0.16014 0.16102 Eigenvalues --- 0.16336 0.17800 0.19899 0.20593 0.20796 Eigenvalues --- 0.21984 0.22413 0.22874 0.22887 0.23552 Eigenvalues --- 0.23920 0.24290 0.24352 0.24668 0.24974 Eigenvalues --- 0.25239 0.25623 0.25871 0.26584 0.28261 Eigenvalues --- 0.28930 0.29864 0.31132 0.31955 0.32537 Eigenvalues --- 0.33131 0.34012 0.34395 0.34921 0.35025 Eigenvalues --- 0.35119 0.35293 0.35363 0.35422 0.35470 Eigenvalues --- 0.35493 0.35588 0.35638 0.35772 0.35914 Eigenvalues --- 0.36043 0.36234 0.36664 0.39987 0.42111 Eigenvalues --- 0.42760 0.43080 0.44073 0.46068 0.46257 Eigenvalues --- 0.46819 0.47986 0.48268 0.49186 0.49284 Eigenvalues --- 0.50893 0.51578 0.51710 0.52593 0.53349 Eigenvalues --- 0.54282 0.56380 0.56882 0.58927 0.60455 Eigenvalues --- 0.64706 0.67340 1.30795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.53016875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85239 0.14761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74667 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 -0.00000 0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 -0.00000 -0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 -0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 -0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 -0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 0.00000 0.00000 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-0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.368845D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704794 5.287713 7.303583 2 9 0 -1.133237 7.890976 3.766147 3 9 0 3.822597 9.715660 3.919582 4 8 0 3.136762 5.682795 4.877087 5 1 0 3.383847 5.429994 3.961536 6 7 0 5.344241 7.383663 0.976040 7 7 0 4.519328 5.987251 2.532660 8 7 0 5.005887 7.108924 3.116843 9 7 0 2.010132 7.549708 8.469476 10 7 0 -0.422620 9.362523 15.450269 11 6 0 4.742449 6.202930 1.250430 12 6 0 5.487707 7.927061 2.170916 13 6 0 4.928924 7.269553 4.559360 14 6 0 3.522457 6.995626 5.054910 15 6 0 2.376018 8.048015 4.911733 16 6 0 1.037594 7.525828 4.551429 17 6 0 0.081572 8.356598 4.102358 18 6 0 0.274802 9.788489 4.207920 19 6 0 1.550896 10.215998 4.186962 20 6 0 2.585962 9.400619 4.372448 21 6 0 3.025142 7.624233 6.286463 22 6 0 2.275305 6.935006 7.356405 23 6 0 1.066975 5.490198 8.883084 24 6 0 1.322290 6.746503 9.352205 25 6 0 0.939914 7.292738 10.667430 26 6 0 0.257179 6.517374 11.611102 27 6 0 -0.095440 7.044536 12.840486 28 6 0 0.233004 8.368265 13.148859 29 6 0 0.915182 9.152637 12.215178 30 6 0 1.262820 8.615130 10.987745 31 6 0 -0.129877 8.918740 14.422285 32 1 0 4.461223 5.483670 0.494692 33 1 0 5.921474 8.890497 2.393950 34 1 0 0.833428 6.470133 4.665989 35 1 0 -0.580706 10.406739 4.473374 36 1 0 3.628626 8.430187 6.690206 37 1 0 0.550483 4.677666 9.371299 38 1 0 -0.004123 5.489111 11.389818 39 1 0 -0.624142 6.436036 13.564871 40 1 0 1.169492 10.178695 12.454603 41 1 0 1.791060 9.216228 10.258652 42 1 0 5.264837 8.271437 4.807236 43 1 0 5.590742 6.540315 5.033379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229230 0.000000 3 F 5.961817 5.283304 0.000000 4 O 2.845084 4.933877 4.201331 0.000000 5 H 3.742824 5.147684 4.308270 0.981424 0.000000 6 N 7.594496 7.071052 4.051919 4.794172 4.071014 7 N 5.583248 6.090743 4.038566 2.738708 1.908283 8 N 5.634076 6.222703 2.973152 2.936994 2.482605 9 N 2.563037 5.667321 5.355176 4.202370 5.167378 10 N 9.354062 11.797845 12.292409 11.747416 12.725759 11 C 6.834151 6.610750 4.506636 4.000177 3.129430 12 C 6.900786 6.810504 3.004915 4.229307 3.723962 13 C 4.674769 6.145336 2.759840 2.414663 2.475608 14 C 3.358183 4.913048 2.962708 1.379821 1.914649 15 C 3.713590 3.694848 2.420329 2.484793 2.961862 16 C 3.609524 2.337200 3.598727 2.812353 3.200843 17 C 4.722367 1.343727 3.984435 4.133233 4.414732 18 C 5.646679 2.403808 3.560238 5.049289 5.359416 19 C 5.833096 3.575945 2.341464 4.851925 5.129947 20 C 5.126792 4.059441 1.354107 3.792131 4.070789 21 C 2.870048 4.869831 3.257625 2.401662 3.216929 22 C 1.744090 5.042022 4.683791 2.908119 3.875443 23 C 1.715412 6.065287 7.077028 4.513216 5.439958 24 C 2.543862 6.208340 6.676887 4.944741 5.919672 25 C 3.990067 7.230736 7.727474 6.398915 7.376423 26 C 4.707694 8.084761 9.060945 7.371260 8.335125 27 C 6.081494 9.172628 10.102893 8.701562 9.672018 28 C 6.769286 9.493667 9.994009 9.168739 10.147322 29 C 6.299595 8.784870 8.808347 8.415628 9.384827 30 C 4.983984 7.643099 7.597536 7.032097 8.000716 31 C 8.199164 10.752502 11.250062 10.594955 11.573455 32 H 7.348284 6.913430 5.481555 4.582492 3.630789 33 H 7.407087 7.256095 2.722817 4.920360 4.568584 34 H 3.018989 2.587717 4.475009 2.443320 2.843023 35 H 6.279970 2.671053 4.491476 6.024799 6.383388 36 H 3.735305 5.613929 3.060461 3.328287 4.062845 37 H 2.445413 6.676676 8.112295 5.281767 6.153005 38 H 4.433766 8.072435 9.397442 7.233141 8.164631 39 H 6.778371 9.919225 11.115800 9.496807 10.454670 40 H 7.123290 9.274992 8.949857 9.027846 9.979264 41 H 4.916616 7.242958 6.675356 6.577029 7.518391 42 H 5.273354 6.493379 2.225706 3.351813 3.511001 43 H 4.671555 6.974385 3.801275 2.604186 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631977 6.149758 0.000000 10 N 15.705919 14.236571 13.662386 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436852 12 C 1.320452 2.198062 1.340252 7.204705 14.605949 13 C 3.609113 2.433019 1.453472 4.887417 12.313872 14 C 4.484044 2.893496 2.443257 3.775367 11.367908 15 C 4.974072 3.807954 3.319598 3.611055 10.982762 16 C 5.599181 4.308726 4.240188 4.037015 11.148560 17 C 6.198076 5.269861 5.174631 4.841708 11.403560 18 C 6.475141 5.939016 5.545600 5.117066 11.272012 19 C 5.720280 5.424998 4.768231 5.065563 11.466703 20 C 4.817863 4.332875 3.561523 4.532448 11.479161 21 C 5.799714 4.359282 3.772981 2.408598 9.944047 22 C 7.094273 5.403924 5.045811 1.298885 8.870303 23 C 9.187032 7.245253 7.168322 2.302650 7.767993 24 C 9.313550 7.569922 7.251206 1.377489 6.861097 25 C 10.645628 8.982816 8.577720 2.458129 5.386656 26 C 11.820880 10.043160 9.749493 3.742776 4.826613 27 C 13.056424 11.343069 10.980752 4.877946 3.505863 28 C 13.239023 11.693823 11.180685 5.071967 2.591308 29 C 12.209179 10.805587 10.182845 4.218837 3.507076 30 C 10.881578 9.433931 8.844790 2.834657 4.828398 31 C 14.598764 13.098546 12.548487 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594971 16.203910 33 H 2.148073 3.227087 2.129525 7.349036 14.523698 34 H 5.898957 4.286039 4.496368 4.125121 11.235847 35 H 7.515007 7.022008 6.627653 5.553728 11.027583 36 H 6.057247 4.903720 4.051112 2.561361 9.696420 37 H 10.039069 8.014595 8.054804 3.345517 7.736193 38 H 11.859220 9.957862 9.806432 4.102643 5.627230 39 H 13.964177 12.180574 11.887443 5.843177 3.487071 40 H 12.529890 11.279830 10.551549 4.847627 3.489266 41 H 10.106942 8.806855 8.110566 2.454880 5.645766 42 H 3.933512 3.308623 2.067830 4.952373 12.116592 43 H 4.151385 2.776221 2.082903 5.064227 12.354633 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733864 4.148411 2.692118 1.562800 0.000000 16 C 5.135426 5.062740 3.899769 2.590203 1.481175 17 C 5.873291 5.756845 4.988721 3.820901 2.452508 18 C 6.446926 5.898193 5.303716 4.366319 2.817749 19 C 5.908802 4.980177 4.497921 3.874427 2.430282 20 C 4.962121 3.929153 3.172672 2.669600 1.471204 21 C 5.507347 4.805586 2.594816 1.469419 1.578238 22 C 6.626135 6.180048 3.870022 2.618385 2.688002 23 C 8.501441 8.398474 6.064268 4.790681 4.901800 24 C 8.810887 8.385424 6.021026 4.834206 4.745743 25 C 10.214051 9.657926 7.295289 6.185320 5.980040 26 C 11.294249 10.884060 8.492234 7.339920 7.191237 27 C 12.587409 12.074357 9.688752 8.585265 8.365417 28 C 12.907223 12.178744 9.850804 8.844018 8.517354 29 C 11.982256 11.103928 8.846902 7.919597 7.529578 30 C 10.617996 9.800999 7.521637 6.551892 6.203124 31 C 14.304298 13.514315 11.206630 10.236485 9.873615 32 H 1.080538 3.135850 4.464263 4.895189 5.516719 33 H 3.149724 1.079865 2.881252 4.052965 4.429364 34 H 5.197874 5.478170 4.174151 2.767360 2.220290 35 H 7.509685 6.948076 6.340770 5.367478 3.807618 36 H 5.982678 4.912565 2.752880 2.177941 2.208630 37 H 9.265394 9.315592 7.003098 5.730339 5.880439 38 H 11.218140 11.004179 8.611625 7.405229 7.360615 39 H 13.435032 13.015378 10.612752 9.482977 9.299260 40 H 12.413953 11.378535 9.215818 8.391891 7.930346 41 H 9.946795 8.985468 6.790999 5.916734 5.504221 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182353 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349249 1.330643 0.000000 21 C 2.640147 3.737817 4.070468 3.646718 2.647994 22 C 3.122322 4.173992 4.696524 4.618988 3.883265 23 C 4.786218 5.660619 6.399999 6.679890 6.159914 24 C 4.871946 5.629626 6.067502 6.226508 5.782662 25 C 6.121220 6.705872 6.956753 7.135490 6.839548 26 C 7.173912 7.732712 8.093677 8.394724 8.132308 27 C 8.379969 8.837858 9.065735 9.362269 9.189597 28 C 8.675995 9.047777 9.053131 9.244813 9.144810 29 C 7.835468 8.194293 8.057951 8.123247 8.022557 30 C 6.531728 6.990761 6.951185 6.992598 6.791896 31 C 10.036782 10.337389 10.259311 10.453215 10.421478 32 H 5.687596 6.360055 7.060145 6.670666 5.822034 33 H 5.510837 6.108040 5.998482 4.906506 3.911563 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391350 4.388036 3.711107 2.720457 37 H 5.619649 6.443304 7.270281 7.651882 7.172026 38 H 7.210891 7.831788 8.375088 8.754581 8.441084 39 H 9.229905 9.681206 9.979958 10.342344 10.178121 40 H 8.337582 8.617633 8.304246 8.276518 8.242148 41 H 5.999797 6.446804 6.264015 6.158137 5.942496 42 H 4.300112 5.231667 5.249865 4.237855 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863223 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445946 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511397 4.953721 3.761892 2.419786 30 C 5.117589 4.127296 3.772685 2.484007 1.398425 31 C 8.821649 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346272 9.049092 9.481729 10.915902 33 H 5.014361 6.460994 8.788461 8.611999 9.788730 34 H 2.959982 3.087629 4.335747 4.719745 6.058490 35 H 4.902221 5.340561 6.806817 6.389187 7.097578 36 H 1.084787 2.123879 4.473735 3.903872 4.933687 37 H 4.931775 3.482872 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725980 2.737201 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929262 6.142960 5.894766 4.629056 3.402271 41 H 4.453729 3.723105 4.037300 2.672253 2.142747 42 H 2.761018 4.149893 6.478416 6.206919 7.348788 43 H 3.054079 4.067474 6.032200 6.075726 7.344308 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929673 13.252098 13.650153 12.783017 11.407891 33 H 11.075732 12.195939 12.177828 11.026704 9.779171 34 H 6.969138 8.247129 8.713352 8.012039 6.689543 35 H 8.171681 9.030418 8.948829 7.984108 7.003247 36 H 6.264242 7.322202 7.297143 6.197583 4.909184 37 H 2.913292 4.249064 5.290678 5.314698 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628208 9.735038 9.742248 8.635602 7.371089 43 H 8.468403 9.671495 9.894836 8.958980 7.647891 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464786 4.164851 0.000000 34 H 10.104896 5.615490 6.075240 0.000000 35 H 10.069667 8.092439 6.992950 4.187332 0.000000 36 H 8.611044 6.910829 4.891508 3.968929 5.151657 37 H 6.630389 9.733328 9.761090 5.043108 7.621780 38 H 4.579741 11.774681 11.296361 6.846442 8.506039 39 H 2.672691 14.056938 13.177972 9.017525 9.920871 40 H 2.673503 13.263416 11.200782 8.633011 8.174057 41 H 4.595033 10.788729 8.889317 6.303648 6.364906 42 H 11.044053 5.197641 2.576501 4.785608 6.232283 43 H 11.248730 4.794996 3.549553 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628208 2.245095 0.000000 39 H 8.326085 4.696557 2.451927 0.000000 40 H 6.506373 6.336502 4.950084 4.296198 0.000000 41 H 4.090027 4.788003 4.288779 4.949116 2.476871 42 H 2.499593 7.481376 8.878832 10.711906 8.882100 43 H 3.188509 6.905883 8.532986 10.555662 9.373357 41 42 43 41 H 0.000000 42 H 6.532817 0.000000 43 H 6.992965 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193391 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029866859 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000017 0.000017 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2079 298. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1965 723. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001087 0.000000068 -0.000000403 2 9 0.000000584 0.000001928 -0.000000372 3 9 0.000001451 -0.000000250 0.000000498 4 8 -0.000000519 -0.000000165 -0.000000306 5 1 -0.000000575 -0.000000010 -0.000000047 6 7 0.000000811 -0.000000439 0.000000392 7 7 -0.000000211 -0.000000353 0.000000071 8 7 0.000000380 -0.000000700 0.000000236 9 7 -0.000000232 -0.000000150 0.000000041 10 7 -0.000000417 -0.000000118 0.000000124 11 6 0.000000144 -0.000000237 0.000000171 12 6 0.000000743 -0.000000743 0.000000464 13 6 0.000000076 -0.000000820 0.000000295 14 6 -0.000000027 -0.000000243 0.000000068 15 6 0.000000528 -0.000000015 0.000000315 16 6 0.000000106 0.000000966 -0.000000295 17 6 0.000000848 0.000001175 -0.000000178 18 6 0.000001379 0.000001513 0.000000062 19 6 0.000001268 0.000000599 0.000000357 20 6 0.000001162 0.000000246 0.000000343 21 6 0.000000045 -0.000000212 0.000000060 22 6 -0.000000326 -0.000000180 -0.000000053 23 6 -0.000001138 0.000000217 -0.000000523 24 6 -0.000000675 0.000000033 -0.000000295 25 6 -0.000000588 -0.000000008 -0.000000237 26 6 -0.000001165 0.000000118 -0.000000438 27 6 -0.000001054 0.000000375 -0.000000223 28 6 -0.000000553 -0.000000078 0.000000046 29 6 -0.000000107 -0.000000342 0.000000352 30 6 -0.000000064 -0.000000319 0.000000057 31 6 -0.000000253 -0.000000384 -0.000000711 32 1 -0.000000072 -0.000000042 -0.000000012 33 1 0.000001187 -0.000000978 0.000000745 34 1 -0.000000193 0.000000921 -0.000000380 35 1 0.000001609 0.000001499 0.000000097 36 1 0.000000375 -0.000000592 0.000000382 37 1 -0.000001599 0.000000332 -0.000000662 38 1 -0.000001577 0.000000268 -0.000000666 39 1 -0.000001415 0.000000238 -0.000000621 40 1 0.000000433 -0.000000503 0.000000258 41 1 0.000000324 -0.000000374 0.000000173 42 1 0.000000588 -0.000000996 0.000000521 43 1 -0.000000194 -0.000001246 0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000093 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 29 33 65 DE= 1.09D-11 DEPred=-6.37D-12 R=-1.71D+00 Trust test=-1.71D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00109 0.00212 0.00323 0.00384 0.00798 Eigenvalues --- 0.01223 0.01461 0.01500 0.01629 0.01812 Eigenvalues --- 0.01870 0.01895 0.02015 0.02058 0.02093 Eigenvalues --- 0.02119 0.02153 0.02170 0.02184 0.02201 Eigenvalues --- 0.02224 0.02234 0.02248 0.02300 0.02361 Eigenvalues --- 0.02428 0.02547 0.02567 0.02595 0.02661 Eigenvalues --- 0.02764 0.03595 0.03802 0.05277 0.05675 Eigenvalues --- 0.05704 0.05896 0.06555 0.06604 0.07474 Eigenvalues --- 0.07947 0.08389 0.09219 0.10253 0.11626 Eigenvalues --- 0.13049 0.13116 0.15606 0.15776 0.15886 Eigenvalues --- 0.15965 0.15987 0.16000 0.16015 0.16101 Eigenvalues --- 0.16324 0.17799 0.19804 0.20454 0.20755 Eigenvalues --- 0.21985 0.22397 0.22862 0.22976 0.23541 Eigenvalues --- 0.23910 0.24248 0.24427 0.24694 0.24982 Eigenvalues --- 0.25222 0.25681 0.25853 0.26594 0.28206 Eigenvalues --- 0.28973 0.29868 0.31267 0.31903 0.32461 Eigenvalues --- 0.33147 0.34043 0.34391 0.34901 0.35019 Eigenvalues --- 0.35114 0.35299 0.35361 0.35421 0.35469 Eigenvalues --- 0.35494 0.35585 0.35644 0.35768 0.35918 Eigenvalues --- 0.36043 0.36215 0.36670 0.40067 0.42127 Eigenvalues --- 0.42761 0.43077 0.44062 0.46092 0.46316 Eigenvalues --- 0.46854 0.47942 0.48312 0.49165 0.49354 Eigenvalues --- 0.50985 0.51529 0.51823 0.52429 0.53290 Eigenvalues --- 0.54519 0.56308 0.56835 0.58983 0.60486 Eigenvalues --- 0.64756 0.67356 1.28456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.66971559D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09300655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74667 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 -0.00000 2.86513 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 0.00000 -0.00000 -0.00000 2.79901 R24 2.78017 0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 -0.00000 -0.00000 2.73768 R29 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54351 R30 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79146 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28107 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 -0.00000 -0.00000 2.15876 A11 2.12579 -0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 -0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 -0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97042 A22 2.00848 -0.00000 0.00000 -0.00001 -0.00001 2.00847 A23 2.00472 0.00000 0.00000 -0.00001 -0.00001 2.00471 A24 2.12810 0.00000 0.00000 0.00001 0.00001 2.12811 A25 2.10668 -0.00000 0.00000 0.00001 0.00001 2.10669 A26 2.03505 0.00000 0.00000 -0.00000 -0.00000 2.03505 A27 2.15078 -0.00000 0.00000 -0.00001 -0.00001 2.15078 A28 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A29 2.08160 0.00000 0.00000 0.00002 0.00002 2.08162 A30 2.10304 -0.00000 0.00000 -0.00001 -0.00001 2.10303 A31 2.10157 0.00000 0.00000 -0.00000 -0.00000 2.10157 A32 2.08177 -0.00000 0.00000 0.00000 0.00000 2.08177 A33 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A34 2.10896 -0.00000 0.00000 -0.00000 -0.00000 2.10896 A35 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A36 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A37 2.02556 -0.00000 0.00000 0.00001 0.00001 2.02557 A38 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 A39 2.17560 0.00000 0.00000 -0.00000 -0.00000 2.17560 A40 2.14205 0.00000 0.00000 -0.00001 -0.00001 2.14204 A41 2.05648 0.00000 0.00000 -0.00000 -0.00000 2.05648 A42 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A43 2.09840 -0.00000 0.00000 0.00001 0.00001 2.09841 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2.45232 0.00000 0.00000 -0.00003 -0.00003 2.45228 D42 -0.07057 0.00000 0.00000 -0.00003 -0.00003 -0.07060 D43 0.09847 -0.00000 0.00000 0.00002 0.00002 0.09849 D44 2.66864 -0.00000 0.00000 0.00002 0.00002 2.66865 D45 -2.35732 -0.00000 0.00000 0.00002 0.00002 -2.35730 D46 0.21285 0.00000 0.00000 0.00002 0.00002 0.21287 D47 -2.86659 0.00000 0.00000 0.00003 0.00003 -2.86657 D48 0.28901 0.00000 0.00000 0.00002 0.00002 0.28903 D49 -0.27285 -0.00000 0.00000 0.00002 0.00002 -0.27283 D50 2.88276 -0.00000 0.00000 0.00001 0.00001 2.88277 D51 2.30172 -0.00000 0.00000 0.00002 0.00002 2.30175 D52 -0.82586 -0.00000 0.00000 0.00002 0.00002 -0.82584 D53 0.05896 -0.00000 0.00000 -0.00004 -0.00004 0.05892 D54 3.05693 -0.00000 0.00000 -0.00003 -0.00003 3.05690 D55 -2.49214 0.00000 0.00000 -0.00004 -0.00004 -2.49218 D56 0.50583 0.00000 0.00000 -0.00002 -0.00002 0.50581 D57 1.22439 -0.00000 0.00000 -0.00005 -0.00005 1.22433 D58 -2.06083 -0.00000 0.00000 -0.00004 -0.00004 -2.06087 D59 -0.20589 -0.00000 0.00000 -0.00001 -0.00001 -0.20590 D60 -2.56108 -0.00000 0.00000 -0.00001 -0.00001 -2.56108 D61 2.31623 -0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 -0.00000 0.00000 0.00001 0.00001 -0.03896 D63 3.13520 0.00000 0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 -0.00001 -0.00001 -0.20197 D65 -0.02055 0.00000 0.00000 0.00000 0.00000 -0.02054 D66 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 -0.00000 0.00000 -0.00001 -0.00001 -2.83983 D68 0.48938 0.00000 0.00000 -0.00000 -0.00000 0.48938 D69 0.49329 0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46069 0.00000 0.00000 -0.00000 -0.00000 -2.46069 D71 -0.26551 0.00000 0.00000 -0.00000 -0.00000 -0.26551 D72 2.67514 -0.00000 0.00000 -0.00000 -0.00000 2.67514 D73 2.74838 -0.00000 0.00000 0.00003 0.00003 2.74841 D74 -0.24435 -0.00000 0.00000 0.00001 0.00001 -0.24434 D75 -0.10658 -0.00000 0.00000 -0.00007 -0.00007 -0.10664 D76 3.00917 -0.00000 0.00000 -0.00005 -0.00005 3.00912 D77 1.22915 -0.00000 0.00000 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0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00001 0.00001 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00058 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13993 0.00000 0.00000 0.00001 0.00001 3.13994 D100 -0.00104 0.00000 0.00000 0.00001 0.00001 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14149 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14115 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000551 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-1.011607D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704744 5.287732 7.303581 2 9 0 -1.133217 7.890840 3.765984 3 9 0 3.822567 9.715682 3.919651 4 8 0 3.136783 5.682798 4.877119 5 1 0 3.383870 5.429996 3.961570 6 7 0 5.344259 7.383718 0.976072 7 7 0 4.519335 5.987295 2.532675 8 7 0 5.005891 7.108962 3.116870 9 7 0 2.010122 7.549714 8.469487 10 7 0 -0.422516 9.362509 15.450324 11 6 0 4.742464 6.202984 1.250448 12 6 0 5.487718 7.927106 2.170955 13 6 0 4.928918 7.269583 4.559388 14 6 0 3.522450 6.995642 5.054926 15 6 0 2.375983 8.047995 4.911714 16 6 0 1.037588 7.525767 4.551367 17 6 0 0.081566 8.356504 4.102238 18 6 0 0.274750 9.788400 4.207784 19 6 0 1.550833 10.215953 4.186878 20 6 0 2.585911 9.400602 4.372431 21 6 0 3.025097 7.624250 6.286462 22 6 0 2.275276 6.935017 7.356409 23 6 0 1.066941 5.490215 8.883090 24 6 0 1.322277 6.746514 9.352217 25 6 0 0.939922 7.292745 10.667449 26 6 0 0.257063 6.517428 11.611071 27 6 0 -0.095530 7.044586 12.840464 28 6 0 0.233062 8.368264 13.148897 29 6 0 0.915361 9.152590 12.215266 30 6 0 1.262972 8.615087 10.987823 31 6 0 -0.129793 8.918734 14.422331 32 1 0 4.461242 5.483731 0.494702 33 1 0 5.921483 8.890541 2.394000 34 1 0 0.833443 6.470069 4.665938 35 1 0 -0.580789 10.406629 4.473188 36 1 0 3.628545 8.430233 6.690199 37 1 0 0.550455 4.677681 9.371308 38 1 0 -0.004365 5.489208 11.389735 39 1 0 -0.624329 6.436122 13.564808 40 1 0 1.169783 10.178609 12.454736 41 1 0 1.791304 9.216151 10.258767 42 1 0 5.264826 8.271466 4.807272 43 1 0 5.590733 6.540344 5.033407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229224 0.000000 3 F 5.961787 5.283318 0.000000 4 O 2.845090 4.933859 4.201332 0.000000 5 H 3.742826 5.147628 4.308284 0.981423 0.000000 6 N 7.594511 7.070960 4.051944 4.794188 4.071039 7 N 5.583266 6.090639 4.038571 2.738719 1.908299 8 N 5.634093 6.222647 2.973163 2.937003 2.482620 9 N 2.563036 5.667440 5.355127 4.202363 5.167370 10 N 9.354061 11.798080 12.292351 11.747406 12.725749 11 C 6.834168 6.610628 4.506650 4.000193 3.129452 12 C 6.900800 6.810449 3.004940 4.229319 3.723982 13 C 4.674786 6.145317 2.759832 2.414660 2.475609 14 C 3.358193 4.913042 2.962690 1.379824 1.914649 15 C 3.713576 3.694844 2.420325 2.484788 2.961846 16 C 3.609512 2.337199 3.598736 2.812342 3.200805 17 C 4.722359 1.343728 3.984444 4.133219 4.414686 18 C 5.646667 2.403808 3.560241 5.049278 5.359378 19 C 5.833086 3.575951 2.341466 4.851924 5.129930 20 C 5.126772 4.059442 1.354106 3.792128 4.070781 21 C 2.870048 4.869851 3.257582 2.401657 3.216923 22 C 1.744088 5.042079 4.683750 2.908114 3.875435 23 C 1.715412 6.065349 7.076989 4.513218 5.439958 24 C 2.543862 6.208456 6.676840 4.944738 5.919667 25 C 3.990067 7.230895 7.727422 6.398910 7.376417 26 C 4.707695 8.084832 9.060882 7.371262 8.335124 27 C 6.081495 9.172737 10.102829 8.701562 9.672015 28 C 6.769286 9.493877 9.993952 9.168732 10.147314 29 C 6.299595 8.785160 8.808300 8.415615 9.384814 30 C 4.983983 7.643377 7.597493 7.032083 8.000703 31 C 8.199164 10.752728 11.250003 10.594946 11.573446 32 H 7.348301 6.913279 5.481568 4.582509 3.630811 33 H 7.407099 7.256069 2.722851 4.920371 4.568603 34 H 3.018981 2.587713 4.475020 2.443311 2.842985 35 H 6.279960 2.671050 4.491476 6.024789 6.383349 36 H 3.735313 5.613942 3.060385 3.328286 4.062844 37 H 2.445412 6.676735 8.112258 5.281770 6.153006 38 H 4.433768 8.072404 9.397375 7.233150 8.164636 39 H 6.778373 9.919280 11.115730 9.496811 10.454671 40 H 7.123289 9.275349 8.949818 9.027828 9.979247 41 H 4.916614 7.243307 6.675325 6.577008 7.518373 42 H 5.273369 6.493390 2.225700 3.351813 3.511006 43 H 4.671578 6.974360 3.801267 2.604166 2.692945 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355049 0.000000 9 N 8.203371 6.631971 6.149749 0.000000 10 N 15.705899 14.236559 13.662363 7.611572 0.000000 11 C 1.353357 1.319248 2.091344 7.835426 15.436842 12 C 1.320453 2.198062 1.340251 7.204694 14.605920 13 C 3.609112 2.433020 1.453473 4.887404 12.313840 14 C 4.484043 2.893492 2.443256 3.775363 11.367898 15 C 4.974053 3.807922 3.319588 3.611079 10.982798 16 C 5.599137 4.308663 4.240158 4.037085 11.148667 17 C 6.197997 5.269771 5.174582 4.841808 11.403736 18 C 6.475058 5.938930 5.545555 5.117162 11.272190 19 C 5.720220 5.424938 4.768201 5.065621 11.466808 20 C 4.817837 4.332839 3.561509 4.532460 11.479190 21 C 5.799708 4.359276 3.772981 2.408595 9.944040 22 C 7.094272 5.403923 5.045811 1.298886 8.870302 23 C 9.187042 7.245266 7.168330 2.302649 7.767993 24 C 9.313548 7.569924 7.251203 1.377488 6.861096 25 C 10.645621 8.982814 8.577711 2.458129 5.386655 26 C 11.820881 10.043170 9.749499 3.742776 4.826611 27 C 13.056420 11.343075 10.980752 4.877946 3.505861 28 C 13.239008 11.693815 11.180667 5.071966 2.591307 29 C 12.209157 10.805567 10.182812 4.218835 3.507076 30 C 10.881559 9.433913 8.844759 2.834654 4.828398 31 C 14.598747 13.098536 12.548465 6.472233 1.157321 32 H 2.149741 2.100068 3.132696 8.594968 16.203908 33 H 2.148074 3.227087 2.129524 7.349022 14.523659 34 H 5.898926 4.285986 4.496345 4.125190 11.235952 35 H 7.514919 7.021921 6.627609 5.553845 11.027817 36 H 6.057236 4.903718 4.051113 2.561343 9.696393 37 H 10.039083 8.014612 8.054815 3.345517 7.736195 38 H 11.859230 9.957884 9.806455 4.102644 5.627228 39 H 13.964178 12.180587 11.887452 5.843177 3.487067 40 H 12.529860 11.279801 10.551502 4.847624 3.489267 41 H 10.106915 8.806825 8.110519 2.454876 5.645766 42 H 3.933510 3.308623 2.067830 4.952358 12.116550 43 H 4.151385 2.776223 2.082902 5.064213 12.354592 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481592 2.539529 0.000000 14 C 4.073180 3.612090 1.516164 0.000000 15 C 4.733832 4.148406 2.692124 1.562800 0.000000 16 C 5.135360 5.062716 3.899761 2.590201 1.481173 17 C 5.873187 5.756798 4.988708 3.820896 2.452505 18 C 6.446822 5.898146 5.303710 4.366314 2.817748 19 C 5.908727 4.980144 4.497924 3.874427 2.430289 20 C 4.962082 3.929144 3.172676 2.669595 1.471203 21 C 5.507339 4.805583 2.594823 1.469418 1.578240 22 C 6.626133 6.180045 3.870023 2.618385 2.688010 23 C 8.501454 8.398480 6.064273 4.790686 4.901802 24 C 8.810889 8.385418 6.021019 4.834205 4.745758 25 C 10.214049 9.657913 7.295274 6.185316 5.980064 26 C 11.294255 10.884059 8.492243 7.339923 7.191234 27 C 12.587412 12.074350 9.688752 8.585265 8.365422 28 C 12.907216 12.178721 9.850778 8.844011 8.517386 29 C 11.982242 11.103893 8.846853 7.919584 7.529636 30 C 10.617983 9.800967 7.521590 6.551878 6.203184 31 C 14.304289 13.514288 11.206600 10.236476 9.873649 32 H 1.080538 3.135850 4.464265 4.895186 5.516679 33 H 3.149724 1.079865 2.881250 4.052966 4.429373 34 H 5.197821 5.478154 4.174145 2.767363 2.220289 35 H 7.509574 6.948027 6.340769 5.367478 3.807618 36 H 5.982670 4.912558 2.752895 2.177940 2.208625 37 H 9.265412 9.315601 7.003104 5.730345 5.880438 38 H 11.218155 11.004192 8.611658 7.405240 7.360585 39 H 13.435039 13.015378 10.612766 9.482981 9.299250 40 H 12.413932 11.378488 9.215749 8.391871 7.930423 41 H 9.946775 8.985423 6.790925 5.916713 5.504309 42 H 4.147587 2.668040 1.085381 2.173692 2.899356 43 H 3.891548 3.182351 1.092924 2.117913 3.552808 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412360 1.448718 0.000000 19 C 2.762856 2.371383 1.345966 0.000000 20 C 2.438099 2.726699 2.349247 1.330645 0.000000 21 C 2.640159 3.737835 4.070486 3.646729 2.647985 22 C 3.122357 4.174041 4.696566 4.619014 3.883262 23 C 4.786246 5.660665 6.400035 6.679907 6.159906 24 C 4.872006 5.629717 6.067584 6.226554 5.782666 25 C 6.121298 6.705994 6.956869 7.135556 6.839561 26 C 7.173937 7.732760 8.093715 8.394734 8.132289 27 C 8.380012 8.837934 9.065803 9.362298 9.189588 28 C 8.676092 9.047935 9.053288 9.244905 9.144834 29 C 7.835613 8.194522 8.058189 8.123397 8.022613 30 C 6.531874 6.990985 6.951415 6.992745 6.791952 31 C 10.036885 10.337558 10.259481 10.453314 10.421504 32 H 5.687517 6.359930 7.060019 6.670575 5.821986 33 H 5.510833 6.108020 5.998463 4.906498 3.911572 34 H 1.081342 2.107538 3.396080 3.843929 3.427143 35 H 3.305242 2.186168 1.088390 2.159199 3.324189 36 H 3.479327 4.391360 4.388045 3.711105 2.720432 37 H 5.619673 6.443345 7.270312 7.651897 7.172017 38 H 7.210861 7.831755 8.375045 8.754537 8.441036 39 H 9.229919 9.681239 9.979981 10.342341 10.178093 40 H 8.337762 8.617918 8.304551 8.276718 8.242231 41 H 5.999991 6.447097 6.264328 6.158350 5.942591 42 H 4.300127 5.231682 5.249889 4.237885 2.939494 43 H 4.683434 5.875070 6.284202 5.526981 4.200824 21 22 23 24 25 21 C 0.000000 22 C 1.477180 0.000000 23 C 3.889853 2.424516 0.000000 24 C 3.615089 2.219683 1.365124 0.000000 25 C 4.863219 3.588053 2.539525 1.474584 0.000000 26 C 6.102337 4.727548 3.025384 2.507903 1.399226 27 C 7.282119 5.975582 4.407745 3.777153 2.419863 28 C 7.445940 6.306961 5.213025 4.269806 2.795349 29 C 6.475919 5.511397 4.953722 3.761892 2.419786 30 C 5.117581 4.127295 3.772686 2.484007 1.398424 31 C 8.821643 7.723131 6.623452 5.703780 4.229335 32 H 6.339465 7.346271 9.049108 9.481735 10.915906 33 H 5.014361 6.460991 8.788463 8.611989 9.788711 34 H 2.959996 3.087667 4.335782 4.719809 6.058570 35 H 4.902245 5.340614 6.806863 6.389290 7.097726 36 H 1.084787 2.123875 4.473734 3.903861 4.933670 37 H 4.931774 3.482871 1.079503 2.208199 2.944524 38 H 6.307094 4.853333 2.725980 2.737202 2.160120 39 H 8.228261 6.870286 5.066915 4.650972 3.402260 40 H 6.929252 6.142959 5.894767 4.629055 3.402270 41 H 4.453718 3.723102 4.037300 2.672251 2.142747 42 H 2.761029 4.149892 6.478417 6.206908 7.348766 43 H 3.054094 4.067476 6.032207 6.075718 7.344289 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398294 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408415 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929681 13.252104 13.650153 12.783013 11.407888 33 H 11.075727 12.195926 12.177797 11.026659 9.779131 34 H 6.969170 8.247177 8.713449 8.012177 6.689681 35 H 8.171735 9.030510 8.949035 7.984413 7.003538 36 H 6.264240 7.322194 7.297118 6.197543 4.909143 37 H 2.913294 4.249067 5.290682 5.314702 4.315549 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401750 2.153290 1.083878 2.145954 41 H 3.386107 3.865358 3.391147 2.144575 1.082559 42 H 8.628210 9.735031 9.742214 8.635543 7.371032 43 H 8.468425 9.671504 9.894802 8.958908 7.647820 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464750 4.164852 0.000000 34 H 10.104999 5.615425 6.075240 0.000000 35 H 10.069890 8.092302 6.992931 4.187327 0.000000 36 H 8.611017 6.910820 4.891500 3.968938 5.151676 37 H 6.630392 9.733350 9.761095 5.043139 7.621820 38 H 4.579741 11.774694 11.296371 6.846420 8.505993 39 H 2.672691 14.056947 13.177967 9.017547 9.920907 40 H 2.673502 13.263408 11.200723 8.633178 8.174448 41 H 4.595033 10.788721 8.889262 6.303825 6.365296 42 H 11.044013 5.197641 2.576497 4.785620 6.232315 43 H 11.248691 4.794999 3.549549 4.771979 7.304087 36 37 38 39 40 36 H 0.000000 37 H 5.544785 0.000000 38 H 6.628221 2.245094 0.000000 39 H 8.326084 4.696560 2.451927 0.000000 40 H 6.506321 6.336505 4.950084 4.296197 0.000000 41 H 4.089964 4.788005 4.288778 4.949116 2.476871 42 H 2.499607 7.481378 8.878860 10.711913 8.882019 43 H 3.188545 6.905889 8.533048 10.555694 9.373254 41 42 43 41 H 0.000000 42 H 6.532732 0.000000 43 H 6.992853 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193372 0.0637130 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8018162406 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000078 -0.000059 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3169. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1037 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1875 37. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 5 cycles NFock= 5 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 -0.000000998 -0.000000217 -0.000000511 2 9 0.000001016 0.000002309 -0.000000316 3 9 0.000001574 -0.000000208 0.000000082 4 8 -0.000000035 0.000000552 -0.000000029 5 1 -0.000000558 -0.000000094 -0.000000626 6 7 0.000000507 -0.000000253 0.000000782 7 7 -0.000000258 -0.000000567 0.000000204 8 7 -0.000000073 -0.000000694 0.000000957 9 7 -0.000000446 -0.000000075 -0.000000358 10 7 -0.000000903 0.000000801 0.000001899 11 6 0.000000524 0.000000005 0.000000271 12 6 0.000000874 -0.000000781 -0.000000720 13 6 0.000000758 -0.000000900 0.000000255 14 6 -0.000001034 -0.000002468 0.000000243 15 6 0.000001353 0.000001561 0.000000521 16 6 0.000000184 0.000000598 -0.000000088 17 6 0.000000140 0.000000683 -0.000000176 18 6 0.000001715 0.000001986 0.000000054 19 6 0.000001552 0.000000001 0.000000610 20 6 0.000000231 0.000000261 0.000000306 21 6 0.000000574 0.000000320 -0.000000741 22 6 -0.000000936 0.000000115 0.000000465 23 6 -0.000001300 0.000000028 -0.000000605 24 6 -0.000000601 -0.000000133 -0.000000016 25 6 -0.000000704 -0.000000199 -0.000000321 26 6 -0.000001158 0.000000022 -0.000000314 27 6 -0.000001108 -0.000000296 -0.000000468 28 6 -0.000000366 0.000000148 -0.000000215 29 6 0.000000058 -0.000000338 -0.000000234 30 6 -0.000000037 0.000000195 0.000000155 31 6 0.000000031 -0.000001245 -0.000001882 32 1 -0.000000045 -0.000000027 0.000000149 33 1 0.000001206 -0.000000927 0.000000767 34 1 -0.000000109 0.000000956 -0.000000287 35 1 0.000001450 0.000001525 -0.000000028 36 1 0.000000598 -0.000000833 0.000000470 37 1 -0.000001579 0.000000491 -0.000000665 38 1 -0.000001453 0.000000354 -0.000000527 39 1 -0.000001395 0.000000183 -0.000000540 40 1 0.000000410 -0.000000353 0.000000281 41 1 0.000000217 -0.000000428 0.000000283 42 1 0.000000303 -0.000001070 0.000000545 43 1 -0.000000179 -0.000000990 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002468 RMS 0.000000789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002265 RMS 0.000000245 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 29 30 33 57 62 66 DE= 2.15D-10 DEPred=-1.01D-10 R=-2.12D+00 Trust test=-2.12D+00 RLast= 3.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00078 0.00256 0.00294 0.00336 0.00790 Eigenvalues --- 0.01225 0.01484 0.01565 0.01624 0.01818 Eigenvalues --- 0.01881 0.01909 0.02028 0.02067 0.02088 Eigenvalues --- 0.02120 0.02164 0.02170 0.02196 0.02208 Eigenvalues --- 0.02229 0.02234 0.02247 0.02310 0.02369 Eigenvalues --- 0.02449 0.02553 0.02583 0.02600 0.02709 Eigenvalues --- 0.02936 0.03600 0.03833 0.05264 0.05671 Eigenvalues --- 0.05741 0.05895 0.06587 0.06660 0.07480 Eigenvalues --- 0.07793 0.08414 0.09227 0.10147 0.11464 Eigenvalues --- 0.12906 0.13020 0.15628 0.15777 0.15900 Eigenvalues --- 0.15972 0.15986 0.16000 0.16014 0.16102 Eigenvalues --- 0.16325 0.17727 0.19908 0.20622 0.20728 Eigenvalues --- 0.21979 0.22384 0.22896 0.22947 0.23497 Eigenvalues --- 0.23948 0.24358 0.24435 0.24715 0.24971 Eigenvalues --- 0.25161 0.25759 0.25835 0.26437 0.28368 Eigenvalues --- 0.29037 0.29812 0.31074 0.31890 0.32505 Eigenvalues --- 0.33142 0.34080 0.34395 0.34799 0.35038 Eigenvalues --- 0.35110 0.35305 0.35362 0.35429 0.35471 Eigenvalues --- 0.35482 0.35626 0.35671 0.35756 0.35894 Eigenvalues --- 0.36042 0.36219 0.36762 0.39960 0.42137 Eigenvalues --- 0.42757 0.43606 0.44370 0.46137 0.46266 Eigenvalues --- 0.46796 0.47840 0.48260 0.49110 0.49268 Eigenvalues --- 0.50844 0.51576 0.51584 0.52632 0.53413 Eigenvalues --- 0.54239 0.56346 0.57033 0.58994 0.60428 Eigenvalues --- 0.64691 0.67749 1.32192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-5.95036758D-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: 0.83142 0.16858 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 -0.00000 -0.00000 2.60749 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74667 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 -0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86513 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79901 0.00000 0.00000 0.00001 0.00001 2.79902 R24 2.78017 -0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73768 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54351 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00068 D92 -3.13984 0.00000 0.00000 -0.00000 0.00000 -3.13983 D93 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D94 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 -0.00058 0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D99 3.13994 -0.00000 -0.00000 0.00000 -0.00000 3.13994 D100 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D103 3.14109 -0.00000 -0.00000 0.00000 0.00000 3.14109 D104 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00003 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.240058D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704813 5.287716 7.303588 2 9 0 -1.133253 7.890903 3.766156 3 9 0 3.822550 9.715668 3.919551 4 8 0 3.136789 5.682799 4.877097 5 1 0 3.383878 5.429996 3.961548 6 7 0 5.344253 7.383669 0.976039 7 7 0 4.519354 5.987261 2.532669 8 7 0 5.005891 7.108948 3.116843 9 7 0 2.010130 7.549717 8.469474 10 7 0 -0.422592 9.362519 15.450280 11 6 0 4.742478 6.202930 1.250438 12 6 0 5.487705 7.927082 2.170910 13 6 0 4.928924 7.269588 4.559359 14 6 0 3.522461 6.995639 5.054909 15 6 0 2.376005 8.048007 4.911725 16 6 0 1.037587 7.525794 4.551428 17 6 0 0.081549 8.356547 4.102360 18 6 0 0.274755 9.788442 4.207918 19 6 0 1.550842 10.215971 4.186948 20 6 0 2.585923 9.400610 4.372431 21 6 0 3.025136 7.624246 6.286458 22 6 0 2.275309 6.935015 7.356405 23 6 0 1.066990 5.490201 8.883087 24 6 0 1.322293 6.746510 9.352205 25 6 0 0.939916 7.292744 10.667429 26 6 0 0.257063 6.517421 11.611050 27 6 0 -0.095550 7.044580 12.840436 28 6 0 0.233018 8.368266 13.148864 29 6 0 0.915311 9.152598 12.215234 30 6 0 1.262940 8.615095 10.987797 31 6 0 -0.129855 8.918738 14.422293 32 1 0 4.461267 5.483658 0.494707 33 1 0 5.921455 8.890528 2.393937 34 1 0 0.833441 6.470096 4.665993 35 1 0 -0.580761 10.406679 4.473378 36 1 0 3.628607 8.430212 6.690196 37 1 0 0.550514 4.677662 9.371309 38 1 0 -0.004345 5.489195 11.389719 39 1 0 -0.624345 6.436112 13.564780 40 1 0 1.169715 10.178623 12.454700 41 1 0 1.791269 9.216162 10.258742 42 1 0 5.264817 8.271481 4.807226 43 1 0 5.590755 6.540368 5.033386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229209 0.000000 3 F 5.961818 5.283302 0.000000 4 O 2.845084 4.933881 4.201332 0.000000 5 H 3.742824 5.147691 4.308269 0.981424 0.000000 6 N 7.594499 7.071077 4.051921 4.794174 4.071016 7 N 5.583249 6.090756 4.038564 2.738708 1.908283 8 N 5.634078 6.222713 2.973151 2.936995 2.482606 9 N 2.563037 5.667315 5.355185 4.202370 5.167378 10 N 9.354062 11.797857 12.292422 11.747414 12.725758 11 C 6.834153 6.610772 4.506636 4.000178 3.129430 12 C 6.900790 6.810522 3.004918 4.229309 3.723964 13 C 4.674773 6.145339 2.759842 2.414664 2.475609 14 C 3.358184 4.913050 2.962710 1.379822 1.914649 15 C 3.713584 3.694848 2.420330 2.484793 2.961862 16 C 3.609511 2.337200 3.598726 2.812355 3.200845 17 C 4.722348 1.343727 3.984434 4.133236 4.414738 18 C 5.646660 2.403808 3.560238 5.049291 5.359421 19 C 5.833082 3.575943 2.341465 4.851925 5.129949 20 C 5.126786 4.059441 1.354107 3.792131 4.070790 21 C 2.870048 4.869828 3.257631 2.401662 3.216930 22 C 1.744090 5.042014 4.683796 2.908119 3.875443 23 C 1.715412 6.065264 7.077032 4.513217 5.439959 24 C 2.543862 6.208324 6.676894 4.944741 5.919673 25 C 3.990066 7.230725 7.727483 6.398915 7.376423 26 C 4.707694 8.084664 9.060940 7.371265 8.335128 27 C 6.081494 9.172548 10.102891 8.701565 9.672020 28 C 6.769286 9.493670 9.994021 9.168738 10.147322 29 C 6.299595 8.784953 8.808373 8.415624 9.384824 30 C 4.983984 7.643185 7.597562 7.032092 8.000713 31 C 8.199164 10.752511 11.250075 10.594953 11.573454 32 H 7.348285 6.913456 5.481554 4.582493 3.630790 33 H 7.407091 7.256111 2.722822 4.920363 4.568586 34 H 3.018977 2.587718 4.475007 2.443321 2.843023 35 H 6.279945 2.671055 4.491476 6.024799 6.383393 36 H 3.735306 5.613927 3.060471 3.328286 4.062845 37 H 2.445412 6.676655 8.112298 5.281767 6.153005 38 H 4.433767 8.072258 9.397426 7.233150 8.164637 39 H 6.778372 9.919094 11.115790 9.496813 10.454673 40 H 7.123290 9.275134 8.949895 9.027839 9.979259 41 H 4.916615 7.243122 6.675399 6.577020 7.518385 42 H 5.273358 6.493379 2.225708 3.351814 3.511002 43 H 4.671562 6.974389 3.801277 2.604188 2.692966 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203384 6.631977 6.149758 0.000000 10 N 15.705922 14.236568 13.662382 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835435 15.436854 12 C 1.320452 2.198062 1.340252 7.204709 14.605949 13 C 3.609113 2.433019 1.453472 4.887415 12.313864 14 C 4.484047 2.893496 2.443257 3.775367 11.367906 15 C 4.974079 3.807955 3.319599 3.611057 10.982770 16 C 5.599194 4.308732 4.240192 4.037015 11.148572 17 C 6.198098 5.269872 5.174640 4.841702 11.403570 18 C 6.475166 5.939028 5.545609 5.117057 11.272019 19 C 5.720300 5.425005 4.768236 5.065558 11.466712 20 C 4.817874 4.332878 3.561525 4.532450 11.479171 21 C 5.799718 4.359282 3.772981 2.408599 9.944046 22 C 7.094277 5.403924 5.045812 1.298885 8.870303 23 C 9.187035 7.245254 7.168324 2.302650 7.767994 24 C 9.313554 7.569922 7.251207 1.377489 6.861097 25 C 10.645632 8.982816 8.577720 2.458129 5.386656 26 C 11.820886 10.043167 9.749504 3.742777 4.826614 27 C 13.056430 11.343074 10.980761 4.877947 3.505864 28 C 13.239027 11.693822 11.180682 5.071967 2.591308 29 C 12.209182 10.805579 10.182832 4.218836 3.507075 30 C 10.881581 9.433924 8.844777 2.834656 4.828397 31 C 14.598768 13.098544 12.548483 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594975 16.203914 33 H 2.148073 3.227087 2.129525 7.349040 14.523699 34 H 5.898966 4.286042 4.496370 4.125124 11.235861 35 H 7.515035 7.022020 6.627661 5.553712 11.027586 36 H 6.057250 4.903720 4.051111 2.561361 9.696416 37 H 10.039071 8.014595 8.054805 3.345517 7.736195 38 H 11.859227 9.957875 9.806455 4.102645 5.627230 39 H 13.964184 12.180582 11.887458 5.843177 3.487072 40 H 12.529892 11.279818 10.551527 4.847625 3.489265 41 H 10.106944 8.806842 8.110541 2.454877 5.645765 42 H 3.933511 3.308623 2.067830 4.952372 12.116583 43 H 4.151383 2.776223 2.082903 5.064224 12.354617 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481592 2.539532 0.000000 14 C 4.073185 3.612094 1.516165 0.000000 15 C 4.733870 4.148417 2.692117 1.562799 0.000000 16 C 5.135438 5.062750 3.899770 2.590204 1.481176 17 C 5.873311 5.756862 4.988724 3.820902 2.452508 18 C 6.446947 5.898212 5.303718 4.366318 2.817749 19 C 5.908818 4.980192 4.497921 3.874426 2.430281 20 C 4.962129 3.929162 3.172672 2.669601 1.471204 21 C 5.507350 4.805589 2.594815 1.469419 1.578238 22 C 6.626137 6.180051 3.870023 2.618385 2.688001 23 C 8.501443 8.398478 6.064271 4.790682 4.901797 24 C 8.810889 8.385428 6.021027 4.834206 4.745742 25 C 10.214053 9.657929 7.295289 6.185320 5.980042 26 C 11.294252 10.884071 8.492255 7.339925 7.191214 27 C 12.587412 12.074366 9.688767 8.585268 8.365400 28 C 12.907225 12.178746 9.850798 8.844017 8.517360 29 C 11.982257 11.103923 8.846877 7.919593 7.529607 30 C 10.617998 9.800994 7.521611 6.551887 6.203156 31 C 14.304300 13.514316 11.206623 10.236484 9.873622 32 H 1.080538 3.135850 4.464264 4.895191 5.516725 33 H 3.149724 1.079865 2.881253 4.052968 4.429370 34 H 5.197880 5.478176 4.174151 2.767360 2.220291 35 H 7.509708 6.948096 6.340769 5.367476 3.807617 36 H 5.982680 4.912568 2.752878 2.177941 2.208631 37 H 9.265395 9.315595 7.003100 5.730339 5.880436 38 H 11.218145 11.004197 8.611665 7.405238 7.360570 39 H 13.435036 13.015391 10.612779 9.482983 9.299229 40 H 12.413954 11.378524 9.215777 8.391883 7.930393 41 H 9.946796 8.985455 6.790950 5.916724 5.504280 42 H 4.147587 2.668042 1.085381 2.173689 2.899327 43 H 3.891546 3.182351 1.092924 2.117917 3.552800 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762847 2.371378 1.345964 0.000000 20 C 2.438097 2.726701 2.349250 1.330642 0.000000 21 C 2.640146 3.737813 4.070462 3.646713 2.647995 22 C 3.122318 4.173984 4.696513 4.618980 3.883264 23 C 4.786207 5.660600 6.399978 6.679876 6.159910 24 C 4.871940 5.629612 6.067485 6.226498 5.782661 25 C 6.121218 6.705863 6.956740 7.135483 6.839550 26 C 7.173862 7.732633 8.093593 8.394666 8.132280 27 C 8.379930 8.837793 9.065665 9.362221 9.189575 28 C 8.676001 9.047779 9.053130 9.244816 9.144817 29 C 7.835519 8.194362 8.058022 8.123302 8.022594 30 C 6.531784 6.990834 6.951260 6.992656 6.791935 31 C 10.036792 10.337396 10.259315 10.453222 10.421487 32 H 5.687609 6.360078 7.060169 6.670683 5.822042 33 H 5.510847 6.108056 5.998500 4.906521 3.911572 34 H 1.081342 2.107539 3.396083 3.843920 3.427140 35 H 3.305244 2.186172 1.088390 2.159199 3.324192 36 H 3.479322 4.391348 4.388031 3.711103 2.720459 37 H 5.619639 6.443286 7.270262 7.651870 7.172023 38 H 7.210797 7.831647 8.374944 8.754481 8.441031 39 H 9.229840 9.681102 9.979848 10.342268 10.178082 40 H 8.337665 8.617752 8.304373 8.276616 8.242210 41 H 5.999901 6.446947 6.264168 6.158256 5.942572 42 H 4.300111 5.231667 5.249863 4.237853 2.939464 43 H 4.683447 5.875088 6.284205 5.526971 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889855 2.424517 0.000000 24 C 3.615093 2.219683 1.365124 0.000000 25 C 4.863223 3.588053 2.539524 1.474584 0.000000 26 C 6.102341 4.727548 3.025383 2.507903 1.399226 27 C 7.282123 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475924 5.511396 4.953722 3.761892 2.419786 30 C 5.117587 4.127295 3.772686 2.484008 1.398425 31 C 8.821649 7.723131 6.623451 5.703780 4.229335 32 H 6.339478 7.346275 9.049094 9.481731 10.915905 33 H 5.014365 6.460998 8.788466 8.612003 9.788734 34 H 2.959983 3.087629 4.335738 4.719742 6.058491 35 H 4.902211 5.340545 6.806789 6.389163 7.097556 36 H 1.084787 2.123879 4.473737 3.903874 4.933688 37 H 4.931776 3.482872 1.079503 2.208198 2.944522 38 H 6.307097 4.853334 2.725979 2.737202 2.160121 39 H 8.228265 6.870286 5.066913 4.650971 3.402260 40 H 6.929259 6.142959 5.894767 4.629056 3.402271 41 H 4.453725 3.723103 4.037301 2.672252 2.142747 42 H 2.761017 4.149893 6.478420 6.206921 7.348787 43 H 3.054077 4.067474 6.032205 6.075727 7.344305 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929673 13.252098 13.650156 12.783023 11.407898 33 H 11.075746 12.195951 12.177830 11.026697 9.779164 34 H 6.969094 8.247095 8.713361 8.012088 6.689596 35 H 8.171574 9.030326 8.948822 7.984189 7.003332 36 H 6.264254 7.322211 7.297141 6.197569 4.909168 37 H 2.913292 4.249064 5.290679 5.314700 4.315549 38 H 1.083776 2.128878 3.382304 3.866234 3.396882 39 H 2.144890 1.083758 2.154362 3.401634 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628230 9.735055 9.742243 8.635575 7.371061 43 H 8.468439 9.671522 9.894824 8.958932 7.647841 31 32 33 34 35 31 C 0.000000 32 H 15.061734 0.000000 33 H 13.464788 4.164851 0.000000 34 H 10.104909 5.615498 6.075246 0.000000 35 H 10.069667 8.092466 6.992968 4.187332 0.000000 36 H 8.611041 6.910832 4.891512 3.968930 5.151648 37 H 6.630390 9.733329 9.761095 5.043101 7.621754 38 H 4.579740 11.774677 11.296384 6.846353 8.505861 39 H 2.672691 14.056936 13.177989 9.017467 9.920730 40 H 2.673503 13.263425 11.200767 8.633088 8.174208 41 H 4.595033 10.788739 8.889300 6.303742 6.365084 42 H 11.044046 5.197641 2.576501 4.785606 6.232279 43 H 11.248716 4.794996 3.549550 4.771996 7.304079 36 37 38 39 40 36 H 0.000000 37 H 5.544786 0.000000 38 H 6.628231 2.245092 0.000000 39 H 8.326100 4.696556 2.451926 0.000000 40 H 6.506350 6.336504 4.950084 4.296198 0.000000 41 H 4.089994 4.788005 4.288779 4.949116 2.476871 42 H 2.499591 7.481380 8.878874 10.711936 8.882056 43 H 3.188504 6.905887 8.533058 10.555710 9.373281 41 42 43 41 H 0.000000 42 H 6.532763 0.000000 43 H 6.992877 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193387 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027903164 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000005 -0.000007 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2668 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1184 247. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 4 cycles NFock= 4 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 -0.000001162 -0.000000072 -0.000000454 2 9 0.000000552 0.000001871 -0.000000328 3 9 0.000001261 -0.000000255 0.000000566 4 8 -0.000000483 -0.000000144 -0.000000517 5 1 -0.000000594 0.000000053 0.000000126 6 7 0.000000789 -0.000000402 0.000000100 7 7 -0.000000107 -0.000000266 0.000000167 8 7 0.000000486 -0.000000872 0.000000230 9 7 -0.000000298 -0.000000073 0.000000344 10 7 -0.000000257 -0.000000429 -0.000000474 11 6 0.000000135 -0.000000152 0.000000261 12 6 0.000000560 -0.000000869 0.000000667 13 6 -0.000000086 -0.000000755 0.000000219 14 6 0.000000135 -0.000000412 -0.000000008 15 6 0.000000409 0.000000033 0.000000338 16 6 0.000000089 0.000000965 -0.000000299 17 6 0.000000868 0.000001261 -0.000000288 18 6 0.000001271 0.000001371 0.000000063 19 6 0.000001388 0.000000953 0.000000317 20 6 0.000001433 0.000000131 0.000000371 21 6 0.000000066 -0.000000242 0.000000117 22 6 -0.000000350 -0.000000441 -0.000000088 23 6 -0.000001074 0.000000405 -0.000000648 24 6 -0.000000606 0.000000156 -0.000000304 25 6 -0.000000521 0.000000085 -0.000000207 26 6 -0.000001049 0.000000185 -0.000000679 27 6 -0.000001062 0.000000258 -0.000000121 28 6 -0.000000569 -0.000000232 -0.000000025 29 6 -0.000000099 -0.000000102 0.000000301 30 6 -0.000000109 -0.000000693 -0.000000111 31 6 -0.000000489 0.000000105 0.000000197 32 1 -0.000000089 -0.000000046 -0.000000034 33 1 0.000001221 -0.000000961 0.000000765 34 1 -0.000000227 0.000000887 -0.000000384 35 1 0.000001616 0.000001494 0.000000033 36 1 0.000000346 -0.000000488 0.000000455 37 1 -0.000001574 0.000000322 -0.000000683 38 1 -0.000001507 0.000000235 -0.000000653 39 1 -0.000001354 0.000000245 -0.000000540 40 1 0.000000350 -0.000000485 0.000000276 41 1 0.000000272 -0.000000337 0.000000109 42 1 0.000000575 -0.000000985 0.000000538 43 1 -0.000000156 -0.000001303 0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001871 RMS 0.000000648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000100 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 29 33 67 DE= -1.70D-10 DEPred=-1.24D-10 R= 1.37D+00 Trust test= 1.37D+00 RLast= 2.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00048 0.00237 0.00314 0.00400 0.00837 Eigenvalues --- 0.01218 0.01500 0.01561 0.01630 0.01813 Eigenvalues --- 0.01872 0.01897 0.02029 0.02065 0.02111 Eigenvalues --- 0.02122 0.02166 0.02169 0.02198 0.02207 Eigenvalues --- 0.02232 0.02234 0.02248 0.02315 0.02372 Eigenvalues --- 0.02447 0.02564 0.02583 0.02594 0.02692 Eigenvalues --- 0.02838 0.03713 0.03795 0.05262 0.05660 Eigenvalues --- 0.05743 0.05923 0.06589 0.06704 0.07481 Eigenvalues --- 0.07952 0.08350 0.09238 0.10232 0.11929 Eigenvalues --- 0.12988 0.13209 0.15630 0.15776 0.15898 Eigenvalues --- 0.15970 0.15990 0.16001 0.16014 0.16093 Eigenvalues --- 0.16343 0.17800 0.19870 0.20649 0.20738 Eigenvalues --- 0.21961 0.22306 0.22885 0.22947 0.23561 Eigenvalues --- 0.23940 0.24331 0.24353 0.24736 0.24973 Eigenvalues --- 0.25190 0.25659 0.25862 0.26470 0.28222 Eigenvalues --- 0.29063 0.29846 0.30712 0.31927 0.32542 Eigenvalues --- 0.33129 0.34058 0.34410 0.34901 0.35020 Eigenvalues --- 0.35135 0.35298 0.35367 0.35439 0.35470 Eigenvalues --- 0.35484 0.35631 0.35641 0.35776 0.35905 Eigenvalues --- 0.36036 0.36209 0.36690 0.40096 0.42126 Eigenvalues --- 0.42756 0.43449 0.44488 0.46090 0.46198 Eigenvalues --- 0.46823 0.47860 0.48244 0.48905 0.49274 Eigenvalues --- 0.50995 0.51368 0.51581 0.52584 0.53499 Eigenvalues --- 0.54278 0.56330 0.56999 0.59003 0.60340 Eigenvalues --- 0.64714 0.67421 1.33303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-9.08129904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 4.80811340D-04 Quartic linear search produced a step of -0.07456. Iteration 1 RMS(Cart)= 0.00005346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 -0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 -0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 -0.00000 0.00000 -0.00000 2.79902 R24 2.78017 0.00000 -0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98243 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 -0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 -0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 -0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 -0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 -0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 -0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 -0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 -0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 -0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28107 -0.00000 -0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 -0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 -0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 -0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 -0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 -0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 -0.00000 0.00000 0.00000 1.93214 A16 1.88839 0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 -0.00000 -0.00000 -0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 -0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 -0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 -0.00000 0.00000 -0.00000 2.00848 A23 2.00472 0.00000 -0.00000 0.00000 0.00000 2.00472 A24 2.12809 -0.00000 0.00000 0.00000 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0.00000 2.10898 A62 2.10098 -0.00000 -0.00000 -0.00000 -0.00000 2.10098 A63 2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 A64 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A66 2.09291 -0.00000 -0.00000 -0.00000 -0.00000 2.09291 A67 2.09294 -0.00000 -0.00000 0.00000 0.00000 2.09294 A68 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A69 2.09607 0.00000 -0.00000 0.00000 0.00000 2.09607 A70 2.09108 -0.00000 -0.00000 -0.00000 -0.00000 2.09108 A71 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A72 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A73 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A74 2.07542 -0.00000 -0.00000 -0.00000 -0.00000 2.07541 A75 2.09914 0.00000 -0.00000 -0.00000 -0.00000 2.09914 A76 3.14122 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 A77 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D2 3.12739 -0.00000 0.00000 -0.00001 -0.00001 3.12739 D3 -0.00897 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-0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.830199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704799 5.287709 7.303588 2 9 0 -1.133238 7.890949 3.766127 3 9 0 3.822582 9.715661 3.919579 4 8 0 3.136766 5.682795 4.877086 5 1 0 3.383850 5.429998 3.961535 6 7 0 5.344256 7.383671 0.976045 7 7 0 4.519324 5.987265 2.532660 8 7 0 5.005889 7.108933 3.116846 9 7 0 2.010127 7.549708 8.469476 10 7 0 -0.422603 9.362524 15.450276 11 6 0 4.742453 6.202943 1.250431 12 6 0 5.487720 7.927067 2.170923 13 6 0 4.928920 7.269563 4.559363 14 6 0 3.522453 6.995629 5.054910 15 6 0 2.376010 8.048012 4.911732 16 6 0 1.037589 7.525816 4.551422 17 6 0 0.081566 8.356580 4.102343 18 6 0 0.274786 9.788472 4.207904 19 6 0 1.550878 10.215988 4.186951 20 6 0 2.585948 9.400615 4.372444 21 6 0 3.025133 7.624234 6.286462 22 6 0 2.275301 6.935005 7.356406 23 6 0 1.066980 5.490195 8.883090 24 6 0 1.322290 6.746503 9.352208 25 6 0 0.939915 7.292738 10.667432 26 6 0 0.257146 6.517389 11.611091 27 6 0 -0.095469 7.044551 12.840476 28 6 0 0.233013 8.368267 13.148864 29 6 0 0.915224 9.152626 12.215196 30 6 0 1.262858 8.615118 10.987762 31 6 0 -0.129863 8.918743 14.422290 32 1 0 4.461225 5.483686 0.494692 33 1 0 5.921495 8.890499 2.393962 34 1 0 0.833429 6.470120 4.665983 35 1 0 -0.580728 10.406716 4.473353 36 1 0 3.628613 8.430191 6.690206 37 1 0 0.550497 4.677661 9.371310 38 1 0 -0.004189 5.489137 11.389794 39 1 0 -0.624198 6.436062 13.564850 40 1 0 1.169563 10.178674 12.454631 41 1 0 1.791123 9.216206 10.258678 42 1 0 5.264828 8.271449 4.807239 43 1 0 5.590740 6.540329 5.033385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229240 0.000000 3 F 5.961819 5.283302 0.000000 4 O 2.845089 4.933873 4.201329 0.000000 5 H 3.742830 5.147674 4.308266 0.981423 0.000000 6 N 7.594505 7.071055 4.051921 4.794175 4.071017 7 N 5.583251 6.090724 4.038556 2.738705 1.908280 8 N 5.634081 6.222700 2.973150 2.936994 2.482606 9 N 2.563038 5.667334 5.355175 4.202373 5.167380 10 N 9.354062 11.797876 12.292407 11.747419 12.725762 11 C 6.834158 6.610737 4.506629 4.000177 3.129430 12 C 6.900794 6.810512 3.004922 4.229310 3.723964 13 C 4.674770 6.145333 2.759838 2.414663 2.475609 14 C 3.358186 4.913046 2.962706 1.379821 1.914648 15 C 3.713593 3.694848 2.420329 2.484793 2.961859 16 C 3.609531 2.337200 3.598727 2.812352 3.200837 17 C 4.722375 1.343727 3.984433 4.133230 4.414724 18 C 5.646687 2.403808 3.560237 5.049288 5.359410 19 C 5.833100 3.575945 2.341465 4.851924 5.129942 20 C 5.126795 4.059440 1.354107 3.792130 4.070785 21 C 2.870049 4.869834 3.257625 2.401663 3.216929 22 C 1.744090 5.042031 4.683791 2.908122 3.875445 23 C 1.715412 6.065302 7.077029 4.513221 5.439964 24 C 2.543862 6.208356 6.676887 4.944746 5.919676 25 C 3.990067 7.230756 7.727473 6.398919 7.376427 26 C 4.707695 8.084757 9.060940 7.371267 8.335131 27 C 6.081495 9.172631 10.102888 8.701569 9.672023 28 C 6.769287 9.493694 9.994007 9.168743 10.147325 29 C 6.299596 8.784919 8.808348 8.415630 9.384828 30 C 4.983984 7.643148 7.597538 7.032098 8.000716 31 C 8.199165 10.752531 11.250059 10.594958 11.573457 32 H 7.348290 6.913409 5.481545 4.582491 3.630788 33 H 7.407095 7.256114 2.722836 4.920364 4.568587 34 H 3.018997 2.587716 4.475008 2.443318 2.843018 35 H 6.279977 2.671053 4.491476 6.024798 6.383381 36 H 3.735304 5.613933 3.060462 3.328288 4.062845 37 H 2.445412 6.676695 8.112296 5.281773 6.153012 38 H 4.433767 8.072407 9.397435 7.233150 8.164639 39 H 6.778373 9.919214 11.115794 9.496815 10.454677 40 H 7.123290 9.275057 8.949861 9.027846 9.979262 41 H 4.916615 7.243026 6.675362 6.577026 7.518388 42 H 5.273355 6.493377 2.225705 3.351813 3.511001 43 H 4.671554 6.974381 3.801273 2.604185 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203383 6.631975 6.149757 0.000000 10 N 15.705919 14.236567 13.662382 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204708 14.605947 13 C 3.609113 2.433020 1.453472 4.887414 12.313865 14 C 4.484047 2.893492 2.443258 3.775367 11.367907 15 C 4.974079 3.807947 3.319600 3.611055 10.982763 16 C 5.599188 4.308714 4.240188 4.037022 11.148573 17 C 6.198080 5.269844 5.174628 4.841718 11.403583 18 C 6.475145 5.939000 5.545599 5.117076 11.272032 19 C 5.720285 5.424984 4.768230 5.065568 11.466713 20 C 4.817868 4.332864 3.561523 4.532449 11.479163 21 C 5.799718 4.359278 3.772981 2.408598 9.944045 22 C 7.094278 5.403922 5.045812 1.298885 8.870303 23 C 9.187039 7.245255 7.168324 2.302650 7.767994 24 C 9.313555 7.569921 7.251206 1.377489 6.861097 25 C 10.645631 8.982814 8.577719 2.458129 5.386656 26 C 11.820886 10.043163 9.749497 3.742776 4.826613 27 C 13.056429 11.343071 10.980755 4.877947 3.505862 28 C 13.239024 11.693820 11.180682 5.071967 2.591308 29 C 12.209178 10.805580 10.182838 4.218836 3.507076 30 C 10.881578 9.433925 8.844783 2.834656 4.828398 31 C 14.598765 13.098542 12.548483 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203909 33 H 2.148074 3.227086 2.129524 7.349040 14.523695 34 H 5.898964 4.286028 4.496368 4.125129 11.235862 35 H 7.515011 7.021992 6.627651 5.553739 11.027610 36 H 6.057249 4.903717 4.051112 2.561357 9.696413 37 H 10.039078 8.014598 8.054807 3.345516 7.736194 38 H 11.859228 9.957868 9.806441 4.102643 5.627230 39 H 13.964183 12.180577 11.887448 5.843177 3.487070 40 H 12.529886 11.279820 10.551537 4.847626 3.489266 41 H 10.106939 8.806844 8.110554 2.454878 5.645766 42 H 3.933510 3.308622 2.067830 4.952370 12.116582 43 H 4.151384 2.776228 2.082903 5.064223 12.354622 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612095 1.516165 0.000000 15 C 4.733863 4.148422 2.692118 1.562800 0.000000 16 C 5.135421 5.062751 3.899768 2.590202 1.481176 17 C 5.873280 5.756854 4.988719 3.820900 2.452508 18 C 6.446915 5.898204 5.303715 4.366319 2.817750 19 C 5.908793 4.980187 4.497920 3.874426 2.430282 20 C 4.962116 3.929164 3.172671 2.669600 1.471204 21 C 5.507346 4.805590 2.594815 1.469419 1.578237 22 C 6.626136 6.180053 3.870022 2.618386 2.688002 23 C 8.501446 8.398480 6.064267 4.790682 4.901802 24 C 8.810889 8.385428 6.021024 4.834207 4.745743 25 C 10.214052 9.657928 7.295286 6.185320 5.980041 26 C 11.294253 10.884065 8.492238 7.339922 7.191231 27 C 12.587412 12.074361 9.688754 8.585266 8.365412 28 C 12.907222 12.178743 9.850798 8.844017 8.517355 29 C 11.982253 11.103924 8.846890 7.919595 7.529585 30 C 10.617993 9.800996 7.521625 6.551889 6.203133 31 C 14.304297 13.514313 11.206623 10.236483 9.873616 32 H 1.080538 3.135850 4.464264 4.895187 5.516714 33 H 3.149724 1.079865 2.881250 4.052971 4.429381 34 H 5.197870 5.478179 4.174150 2.767359 2.220291 35 H 7.509673 6.948087 6.340769 5.367478 3.807619 36 H 5.982677 4.912569 2.752880 2.177942 2.208630 37 H 9.265401 9.315599 7.003097 5.730341 5.880442 38 H 11.218147 11.004188 8.611636 7.405233 7.360603 39 H 13.435037 13.015384 10.612758 9.482980 9.299252 40 H 12.413948 11.378527 9.215799 8.391886 7.930357 41 H 9.946790 8.985460 6.790978 5.916728 5.504235 42 H 4.147587 2.668041 1.085381 2.173690 2.899330 43 H 3.891550 3.182349 1.092924 2.117916 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737819 4.070472 3.646719 2.647995 22 C 3.122327 4.174000 4.696531 4.618991 3.883267 23 C 4.786226 5.660631 6.400009 6.679895 6.159916 24 C 4.871954 5.629638 6.067513 6.226513 5.782663 25 C 6.121229 6.705887 6.956766 7.135496 6.839550 26 C 7.173908 7.732707 8.093669 8.394715 8.132301 27 C 8.379968 8.837858 9.065732 9.362263 9.189592 28 C 8.676006 9.047796 9.053148 9.244821 9.144812 29 C 7.835491 8.194331 8.057989 8.123270 8.022566 30 C 6.531753 6.990800 6.951224 6.992622 6.791907 31 C 10.036794 10.337410 10.259330 10.453224 10.421479 32 H 5.687586 6.360038 7.060128 6.670651 5.822024 33 H 5.510855 6.108060 5.998505 4.906529 3.911584 34 H 1.081342 2.107538 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479324 4.391354 4.388041 3.711110 2.720458 37 H 5.619659 6.443318 7.270294 7.651889 7.172030 38 H 7.210874 7.831764 8.375062 8.754559 8.441070 39 H 9.229897 9.681195 9.979944 10.342330 10.178111 40 H 8.337613 8.617685 8.304300 8.276553 8.242164 41 H 5.999834 6.446861 6.264076 6.158178 5.942517 42 H 4.300111 5.231666 5.249865 4.237855 2.939466 43 H 4.683444 5.875083 6.284204 5.526971 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269806 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772685 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339472 7.346272 9.049097 9.481731 10.915903 33 H 5.014368 6.461001 8.788467 8.612003 9.788732 34 H 2.959984 3.087635 4.335757 4.719754 6.058501 35 H 4.902224 5.340569 6.806827 6.389199 7.097594 36 H 1.084787 2.123878 4.473732 3.903868 4.933682 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870286 5.066915 4.650972 3.402261 40 H 6.929258 6.142960 5.894766 4.629056 3.402271 41 H 4.453724 3.723103 4.037299 2.672251 2.142747 42 H 2.761017 4.149891 6.478414 6.206916 7.348782 43 H 3.054077 4.067472 6.032197 6.075722 7.344302 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453197 3.718581 32 H 11.929676 13.252100 13.650152 12.783015 11.407889 33 H 11.075738 12.195943 12.177827 11.026699 9.779168 34 H 6.969137 8.247131 8.713365 8.012063 6.689568 35 H 8.171671 9.030414 8.948851 7.984156 7.003296 36 H 6.264241 7.322200 7.297136 6.197573 4.909173 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386107 3.865359 3.391147 2.144575 1.082559 42 H 8.628210 9.735038 9.742240 8.635586 7.371074 43 H 8.468410 9.671498 9.894826 8.958959 7.647870 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464784 4.164852 0.000000 34 H 10.104910 5.615481 6.075255 0.000000 35 H 10.069692 8.092420 6.992973 4.187331 0.000000 36 H 8.611037 6.910827 4.891513 3.968931 5.151664 37 H 6.630389 9.733335 9.761096 5.043120 7.621793 38 H 4.579740 11.774685 11.296371 6.846428 8.506006 39 H 2.672690 14.056941 13.177978 9.017521 9.920853 40 H 2.673503 13.263413 11.200773 8.633042 8.174126 41 H 4.595034 10.788725 8.889309 6.303683 6.364981 42 H 11.044043 5.197640 2.576498 4.785607 6.232284 43 H 11.248719 4.795001 3.549543 4.771993 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544781 0.000000 38 H 6.628211 2.245094 0.000000 39 H 8.326085 4.696559 2.451927 0.000000 40 H 6.506360 6.336502 4.950084 4.296197 0.000000 41 H 4.090010 4.788003 4.288778 4.949116 2.476871 42 H 2.499592 7.481374 8.878842 10.711910 8.882078 43 H 3.188507 6.905879 8.533005 10.555672 9.373327 41 42 43 41 H 0.000000 42 H 6.532793 0.000000 43 H 6.992932 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193385 0.0637134 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024089693 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000054 0.000044 -0.000030 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2847 556. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3116 2933. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001072 0.000000288 -0.000000496 2 9 0.000000482 0.000001915 -0.000000451 3 9 0.000001291 -0.000000255 0.000000632 4 8 -0.000000702 -0.000000124 0.000000305 5 1 -0.000000514 -0.000000139 -0.000000450 6 7 0.000000597 -0.000000557 0.000000369 7 7 0.000000024 -0.000000379 0.000000026 8 7 0.000000119 -0.000000625 0.000000271 9 7 -0.000000240 -0.000000291 -0.000000156 10 7 -0.000000264 -0.000000332 -0.000000442 11 6 0.000000100 -0.000000262 0.000000124 12 6 0.000000914 -0.000000675 0.000000677 13 6 0.000000261 -0.000000984 0.000000397 14 6 0.000000177 -0.000000030 0.000000045 15 6 0.000000360 0.000000101 -0.000000103 16 6 0.000000376 0.000000755 -0.000000071 17 6 0.000000728 0.000001674 -0.000000070 18 6 0.000001440 0.000001036 0.000000091 19 6 0.000001502 0.000000404 0.000000364 20 6 0.000001061 0.000000452 0.000000185 21 6 0.000000061 -0.000000373 0.000000217 22 6 -0.000000260 0.000000026 -0.000000065 23 6 -0.000001242 0.000000096 -0.000000317 24 6 -0.000000674 -0.000000041 -0.000000283 25 6 -0.000000707 -0.000000111 -0.000000184 26 6 -0.000001115 0.000000118 -0.000000260 27 6 -0.000000969 -0.000000023 -0.000000624 28 6 -0.000000465 -0.000000085 -0.000000196 29 6 0.000000005 -0.000000412 -0.000000063 30 6 -0.000000098 -0.000000005 0.000000116 31 6 -0.000000545 0.000000039 0.000000348 32 1 -0.000000011 0.000000010 -0.000000038 33 1 0.000001149 -0.000000891 0.000000607 34 1 -0.000000166 0.000000927 -0.000000307 35 1 0.000001555 0.000001683 0.000000088 36 1 0.000000382 -0.000000604 0.000000176 37 1 -0.000001624 0.000000292 -0.000000676 38 1 -0.000001555 0.000000256 -0.000000602 39 1 -0.000001450 0.000000164 -0.000000547 40 1 0.000000434 -0.000000376 0.000000275 41 1 0.000000275 -0.000000359 0.000000263 42 1 0.000000559 -0.000001111 0.000000544 43 1 -0.000000178 -0.000001192 0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000077 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 29 33 68 DE= -2.00D-11 DEPred=-1.83D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00239 0.00285 0.00354 0.00836 Eigenvalues --- 0.01233 0.01467 0.01583 0.01625 0.01810 Eigenvalues --- 0.01877 0.01896 0.02029 0.02060 0.02112 Eigenvalues --- 0.02125 0.02167 0.02171 0.02199 0.02202 Eigenvalues --- 0.02229 0.02234 0.02244 0.02317 0.02365 Eigenvalues --- 0.02451 0.02565 0.02582 0.02598 0.02715 Eigenvalues --- 0.02812 0.03593 0.03788 0.05302 0.05675 Eigenvalues --- 0.05760 0.05917 0.06595 0.06713 0.07477 Eigenvalues --- 0.07991 0.08404 0.09231 0.10288 0.12080 Eigenvalues --- 0.13048 0.13184 0.15649 0.15774 0.15907 Eigenvalues --- 0.15972 0.15986 0.16001 0.16015 0.16108 Eigenvalues --- 0.16354 0.17830 0.19974 0.20667 0.20742 Eigenvalues --- 0.21981 0.22419 0.22883 0.23025 0.23540 Eigenvalues --- 0.23939 0.24294 0.24429 0.24768 0.24968 Eigenvalues --- 0.25095 0.25708 0.25859 0.26696 0.28298 Eigenvalues --- 0.29099 0.29852 0.30972 0.31979 0.32578 Eigenvalues --- 0.33134 0.34078 0.34424 0.34911 0.35009 Eigenvalues --- 0.35124 0.35304 0.35358 0.35442 0.35470 Eigenvalues --- 0.35497 0.35639 0.35655 0.35779 0.35916 Eigenvalues --- 0.36037 0.36220 0.36709 0.40033 0.42120 Eigenvalues --- 0.42759 0.43725 0.44407 0.46101 0.46278 Eigenvalues --- 0.46832 0.47883 0.48357 0.49147 0.49380 Eigenvalues --- 0.50980 0.51563 0.51725 0.52606 0.53540 Eigenvalues --- 0.54397 0.56308 0.57061 0.58987 0.60413 Eigenvalues --- 0.64741 0.67411 1.30797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.63745870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64383588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 -0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98243 -0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 -0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 -0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 -0.00000 0.00000 0.00000 0.00000 2.28106 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 -0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 0.00000 0.00000 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0.00000 2.10098 A63 2.07323 -0.00000 0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A65 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A66 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 -0.00000 0.00000 -0.00000 -0.00000 2.09607 A70 2.09108 0.00000 0.00000 0.00000 0.00000 2.09108 A71 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A74 2.07541 0.00000 0.00000 0.00000 0.00000 2.07542 A75 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A76 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A77 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.01023 0.00000 0.00000 0.00000 0.00000 0.01023 D2 3.12739 0.00000 0.00000 0.00000 0.00000 3.12739 D3 -0.00897 -0.00000 0.00000 0.00000 0.00000 -0.00897 D4 3.13822 -0.00000 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-2.56499 D41 2.45232 0.00000 0.00000 0.00000 0.00000 2.45232 D42 -0.07056 0.00000 0.00000 -0.00000 -0.00000 -0.07057 D43 0.09847 -0.00000 0.00000 -0.00000 -0.00000 0.09847 D44 2.66864 0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35732 -0.00000 0.00000 -0.00000 -0.00000 -2.35732 D46 0.21285 -0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86659 -0.00000 0.00000 -0.00001 -0.00001 -2.86660 D48 0.28901 -0.00000 0.00000 -0.00001 -0.00001 0.28900 D49 -0.27285 -0.00000 0.00000 -0.00000 -0.00000 -0.27285 D50 2.88275 0.00000 0.00000 -0.00000 -0.00000 2.88275 D51 2.30173 -0.00000 0.00000 -0.00001 -0.00001 2.30172 D52 -0.82586 0.00000 0.00000 -0.00001 -0.00001 -0.82586 D53 0.05896 0.00000 0.00000 0.00001 0.00001 0.05897 D54 3.05693 0.00000 0.00000 0.00001 0.00001 3.05693 D55 -2.49214 -0.00000 0.00000 0.00000 0.00000 -2.49214 D56 0.50583 -0.00000 0.00000 0.00000 0.00000 0.50583 D57 1.22438 -0.00000 0.00000 0.00001 0.00001 1.22439 D58 -2.06083 0.00000 0.00000 0.00001 0.00001 -2.06083 D59 -0.20589 0.00000 0.00000 0.00000 0.00000 -0.20589 D60 -2.56108 0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 0.00000 0.00000 -0.00000 -0.00000 2.31623 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02054 -0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 D67 -2.83982 0.00000 0.00000 0.00000 0.00000 -2.83982 D68 0.48938 0.00000 0.00000 0.00000 0.00000 0.48939 D69 0.49329 -0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46068 -0.00000 0.00000 0.00000 0.00000 -2.46068 D71 -0.26550 -0.00000 0.00000 -0.00000 -0.00000 -0.26550 D72 2.67514 0.00000 0.00000 -0.00000 -0.00000 2.67514 D73 2.74837 0.00000 0.00000 0.00000 0.00000 2.74838 D74 -0.24435 0.00000 0.00000 -0.00000 -0.00000 -0.24435 D75 -0.10658 -0.00000 0.00000 -0.00001 -0.00001 -0.10659 D76 3.00917 0.00000 0.00000 -0.00001 -0.00001 3.00916 D77 1.22915 -0.00000 0.00000 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0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 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=-1.127351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704791 5.287718 7.303583 2 9 0 -1.133243 7.890929 3.766131 3 9 0 3.822569 9.715665 3.919568 4 8 0 3.136776 5.682797 4.877094 5 1 0 3.383863 5.429996 3.961544 6 7 0 5.344256 7.383670 0.976046 7 7 0 4.519339 5.987262 2.532667 8 7 0 5.005892 7.108939 3.116848 9 7 0 2.010127 7.549713 8.469475 10 7 0 -0.422590 9.362518 15.450282 11 6 0 4.742467 6.202936 1.250437 12 6 0 5.487715 7.927072 2.170921 13 6 0 4.928922 7.269573 4.559364 14 6 0 3.522456 6.995634 5.054911 15 6 0 2.376007 8.048009 4.911726 16 6 0 1.037589 7.525806 4.551419 17 6 0 0.081560 8.356565 4.102344 18 6 0 0.274773 9.788458 4.207905 19 6 0 1.550863 10.215980 4.186948 20 6 0 2.585938 9.400613 4.372436 21 6 0 3.025131 7.624241 6.286459 22 6 0 2.275300 6.935012 7.356404 23 6 0 1.066973 5.490202 8.883084 24 6 0 1.322287 6.746508 9.352206 25 6 0 0.939915 7.292741 10.667431 26 6 0 0.257117 6.517400 11.611077 27 6 0 -0.095495 7.044560 12.840463 28 6 0 0.233019 8.368265 13.148867 29 6 0 0.915259 9.152615 12.215212 30 6 0 1.262889 8.615110 10.987776 31 6 0 -0.129853 8.918738 14.422295 32 1 0 4.461247 5.483672 0.494701 33 1 0 5.921478 8.890511 2.393954 34 1 0 0.833434 6.470108 4.665979 35 1 0 -0.580742 10.406699 4.473359 36 1 0 3.628605 8.430203 6.690200 37 1 0 0.550489 4.677668 9.371303 38 1 0 -0.004245 5.489158 11.389767 39 1 0 -0.624247 6.436078 13.564827 40 1 0 1.169623 10.178654 12.454660 41 1 0 1.791176 9.216191 10.258703 42 1 0 5.264823 8.271462 4.807236 43 1 0 5.590746 6.540346 5.033389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229217 0.000000 3 F 5.961816 5.283302 0.000000 4 O 2.845086 4.933878 4.201332 0.000000 5 H 3.742826 5.147682 4.308269 0.981423 0.000000 6 N 7.594501 7.071060 4.051920 4.794175 4.071018 7 N 5.583250 6.090737 4.038560 2.738708 1.908283 8 N 5.634080 6.222705 2.973152 2.936995 2.482607 9 N 2.563037 5.667332 5.355180 4.202370 5.167378 10 N 9.354062 11.797881 12.292415 11.747414 12.725758 11 C 6.834154 6.610749 4.506632 4.000179 3.129432 12 C 6.900792 6.810514 3.004919 4.229310 3.723965 13 C 4.674773 6.145336 2.759841 2.414664 2.475610 14 C 3.358185 4.913049 2.962708 1.379822 1.914649 15 C 3.713585 3.694848 2.420329 2.484793 2.961859 16 C 3.609516 2.337200 3.598726 2.812353 3.200839 17 C 4.722355 1.343727 3.984433 4.133234 4.414730 18 C 5.646666 2.403808 3.560238 5.049290 5.359415 19 C 5.833085 3.575944 2.341465 4.851924 5.129945 20 C 5.126787 4.059441 1.354107 3.792131 4.070788 21 C 2.870049 4.869831 3.257627 2.401662 3.216929 22 C 1.744089 5.042024 4.683793 2.908119 3.875443 23 C 1.715412 6.065283 7.077029 4.513218 5.439960 24 C 2.543862 6.208346 6.676890 4.944742 5.919673 25 C 3.990067 7.230751 7.727478 6.398915 7.376423 26 C 4.707695 8.084730 9.060941 7.371263 8.335127 27 C 6.081494 9.172610 10.102891 8.701564 9.672019 28 C 6.769286 9.493696 9.994014 9.168738 10.147322 29 C 6.299595 8.784941 8.808359 8.415625 9.384824 30 C 4.983984 7.643169 7.597549 7.032094 8.000713 31 C 8.199164 10.752536 11.250068 10.594954 11.573454 32 H 7.348286 6.913426 5.481549 4.582493 3.630790 33 H 7.407093 7.256110 2.722829 4.920364 4.568588 34 H 3.018983 2.587717 4.475007 2.443320 2.843017 35 H 6.279952 2.671054 4.491476 6.024798 6.383386 36 H 3.735306 5.613929 3.060464 3.328287 4.062845 37 H 2.445412 6.676672 8.112296 5.281768 6.153007 38 H 4.433767 8.072358 9.397433 7.233147 8.164635 39 H 6.778372 9.919179 11.115794 9.496811 10.454672 40 H 7.123290 9.275096 8.949876 9.027842 9.979260 41 H 4.916615 7.243069 6.675378 6.577023 7.518387 42 H 5.273358 6.493378 2.225707 3.351814 3.511002 43 H 4.671563 6.974386 3.801276 2.604187 2.692965 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203382 6.631975 6.149757 0.000000 10 N 15.705919 14.236566 13.662381 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204707 14.605946 13 C 3.609113 2.433020 1.453472 4.887413 12.313862 14 C 4.484046 2.893494 2.443257 3.775367 11.367906 15 C 4.974075 3.807948 3.319598 3.611059 10.982771 16 C 5.599186 4.308719 4.240188 4.037025 11.148582 17 C 6.198084 5.269855 5.174632 4.841716 11.403588 18 C 6.475152 5.939012 5.545603 5.117071 11.272035 19 C 5.720289 5.424994 4.768233 5.065565 11.466718 20 C 4.817868 4.332869 3.561523 4.532452 11.479171 21 C 5.799717 4.359280 3.772981 2.408598 9.944045 22 C 7.094276 5.403923 5.045812 1.298885 8.870303 23 C 9.187036 7.245254 7.168324 2.302650 7.767993 24 C 9.313553 7.569921 7.251206 1.377489 6.861097 25 C 10.645630 8.982814 8.577719 2.458129 5.386656 26 C 11.820884 10.043163 9.749498 3.742777 4.826613 27 C 13.056427 11.343071 10.980755 4.877946 3.505863 28 C 13.239024 11.693820 11.180681 5.071967 2.591308 29 C 12.209179 10.805579 10.182835 4.218836 3.507075 30 C 10.881578 9.433924 8.844780 2.834656 4.828398 31 C 14.598765 13.098542 12.548481 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594971 16.203911 33 H 2.148073 3.227087 2.129525 7.349039 14.523695 34 H 5.898959 4.286031 4.496366 4.125134 11.235872 35 H 7.515019 7.022004 6.627656 5.553730 11.027610 36 H 6.057248 4.903719 4.051112 2.561357 9.696413 37 H 10.039074 8.014597 8.054806 3.345517 7.736194 38 H 11.859226 9.957869 9.806444 4.102644 5.627230 39 H 13.964182 12.180577 11.887450 5.843177 3.487071 40 H 12.529888 11.279819 10.551533 4.847626 3.489265 41 H 10.106940 8.806844 8.110549 2.454878 5.645766 42 H 3.933510 3.308623 2.067829 4.952370 12.116580 43 H 4.151384 2.776226 2.082903 5.064221 12.354616 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612093 1.516165 0.000000 15 C 4.733863 4.148417 2.692117 1.562799 0.000000 16 C 5.135424 5.062747 3.899769 2.590204 1.481176 17 C 5.873291 5.756855 4.988722 3.820902 2.452508 18 C 6.446927 5.898206 5.303717 4.366318 2.817750 19 C 5.908803 4.980188 4.497921 3.874426 2.430281 20 C 4.962120 3.929161 3.172672 2.669600 1.471204 21 C 5.507347 4.805589 2.594816 1.469419 1.578237 22 C 6.626136 6.180051 3.870022 2.618386 2.688002 23 C 8.501444 8.398478 6.064270 4.790682 4.901799 24 C 8.810888 8.385426 6.021025 4.834206 4.745745 25 C 10.214052 9.657927 7.295286 6.185319 5.980045 26 C 11.294251 10.884065 8.492242 7.339923 7.191228 27 C 12.587411 12.074361 9.688756 8.585266 8.365412 28 C 12.907222 12.178743 9.850796 8.844017 8.517362 29 C 11.982254 11.103923 8.846883 7.919594 7.529599 30 C 10.617995 9.800994 7.521618 6.551888 6.203146 31 C 14.304297 13.514313 11.206621 10.236483 9.873623 32 H 1.080538 3.135850 4.464264 4.895188 5.516716 33 H 3.149724 1.079865 2.881252 4.052969 4.429374 34 H 5.197869 5.478174 4.174151 2.767360 2.220291 35 H 7.509687 6.948089 6.340769 5.367477 3.807618 36 H 5.982678 4.912568 2.752880 2.177942 2.208630 37 H 9.265397 9.315596 7.003100 5.730340 5.880437 38 H 11.218144 11.004189 8.611644 7.405234 7.360593 39 H 13.435035 13.015384 10.612764 9.482980 9.299247 40 H 12.413950 11.378525 9.215789 8.391885 7.930376 41 H 9.946792 8.985458 6.790967 5.916727 5.504257 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891549 3.182350 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737816 4.070466 3.646715 2.647994 22 C 3.122324 4.173992 4.696521 4.618984 3.883265 23 C 4.786217 5.660614 6.399991 6.679882 6.159912 24 C 4.871952 5.629630 6.067501 6.226506 5.782663 25 C 6.121231 6.705882 6.956759 7.135492 6.839552 26 C 7.173897 7.732685 8.093644 8.394699 8.132296 27 C 8.379961 8.837841 9.065712 9.362250 9.189589 28 C 8.676012 9.047798 9.053148 9.244823 9.144818 29 C 7.835509 8.194350 8.058007 8.123286 8.022581 30 C 6.531771 6.990819 6.951242 6.992637 6.791921 31 C 10.036802 10.337414 10.259332 10.453228 10.421487 32 H 5.687592 6.360052 7.060144 6.670664 5.822030 33 H 5.510849 6.108056 5.998501 4.906524 3.911576 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391350 4.388033 3.711103 2.720456 37 H 5.619648 6.443299 7.270273 7.651875 7.172024 38 H 7.210850 7.831725 8.375020 8.754531 8.441058 39 H 9.229882 9.681168 9.979913 10.342310 10.178104 40 H 8.337641 8.617718 8.304334 8.276582 8.242186 41 H 5.999866 6.446898 6.264114 6.158209 5.942541 42 H 4.300111 5.231667 5.249864 4.237854 2.939466 43 H 4.683446 5.875086 6.284205 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049095 9.481730 10.915903 33 H 5.014366 6.460999 8.788466 8.612002 9.788732 34 H 2.959985 3.087636 4.335750 4.719755 6.058505 35 H 4.902216 5.340556 6.806804 6.389183 7.097581 36 H 1.084787 2.123878 4.473735 3.903870 4.933684 37 H 4.931775 3.482872 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725980 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478418 6.206918 7.348783 43 H 3.054078 4.067473 6.032203 6.075723 7.344301 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252098 13.650154 12.783018 11.407893 33 H 11.075740 12.195945 12.177827 11.026697 9.779166 34 H 6.969129 8.247126 8.713373 8.012082 6.689587 35 H 8.171638 9.030386 8.948847 7.984174 7.003313 36 H 6.264246 7.322203 7.297137 6.197570 4.909171 37 H 2.913292 4.249065 5.290679 5.314699 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628216 9.735042 9.742239 8.635581 7.371068 43 H 8.468418 9.671503 9.894822 8.958946 7.647857 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464784 4.164851 0.000000 34 H 10.104920 5.615482 6.075248 0.000000 35 H 10.069690 8.092439 6.992969 4.187332 0.000000 36 H 8.611037 6.910829 4.891512 3.968932 5.151652 37 H 6.630389 9.733331 9.761095 5.043111 7.621768 38 H 4.579740 11.774681 11.296374 6.846407 8.505954 39 H 2.672691 14.056938 13.177980 9.017509 9.920812 40 H 2.673503 13.263418 11.200770 8.633069 8.174163 41 H 4.595033 10.788731 8.889305 6.303713 6.365022 42 H 11.044042 5.197640 2.576499 4.785607 6.232282 43 H 11.248714 4.794999 3.549547 4.771995 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628218 2.245093 0.000000 39 H 8.326090 4.696557 2.451927 0.000000 40 H 6.506356 6.336503 4.950084 4.296198 0.000000 41 H 4.090004 4.788004 4.288779 4.949116 2.476871 42 H 2.499593 7.481378 8.878852 10.711918 8.882069 43 H 3.188508 6.905886 8.533022 10.555682 9.373306 41 42 43 41 H 0.000000 42 H 6.532781 0.000000 43 H 6.992910 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193386 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8026688873 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000013 -0.000012 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1941 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3301 2695. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 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 -0.000001047 0.000000144 -0.000000360 2 9 0.000000492 0.000001927 -0.000000387 3 9 0.000001179 -0.000000287 0.000000578 4 8 -0.000000443 -0.000000106 -0.000000347 5 1 -0.000000609 -0.000000010 -0.000000001 6 7 0.000000789 -0.000000352 0.000000396 7 7 -0.000000142 -0.000000359 0.000000081 8 7 0.000000406 -0.000000636 0.000000274 9 7 -0.000000220 -0.000000061 -0.000000143 10 7 -0.000000421 -0.000000147 0.000000044 11 6 0.000000113 -0.000000297 0.000000196 12 6 0.000000710 -0.000000784 0.000000436 13 6 0.000000130 -0.000000799 0.000000294 14 6 -0.000000159 -0.000000452 0.000000137 15 6 0.000000406 0.000000440 0.000000069 16 6 0.000000310 0.000000957 -0.000000152 17 6 0.000000842 0.000000977 -0.000000154 18 6 0.000001272 0.000001357 0.000000070 19 6 0.000001724 0.000000895 0.000000241 20 6 0.000001219 -0.000000065 0.000000442 21 6 0.000000076 -0.000000244 0.000000095 22 6 -0.000000278 -0.000000240 -0.000000108 23 6 -0.000001119 0.000000172 -0.000000624 24 6 -0.000000741 -0.000000072 -0.000000112 25 6 -0.000000580 0.000000024 -0.000000230 26 6 -0.000001076 0.000000088 -0.000000438 27 6 -0.000000989 0.000000340 -0.000000169 28 6 -0.000000560 -0.000000135 -0.000000008 29 6 -0.000000189 -0.000000283 0.000000286 30 6 -0.000000126 -0.000000304 0.000000009 31 6 -0.000000285 -0.000000302 -0.000000518 32 1 -0.000000087 -0.000000031 -0.000000029 33 1 0.000001179 -0.000000999 0.000000742 34 1 -0.000000202 0.000000999 -0.000000370 35 1 0.000001501 0.000001601 0.000000076 36 1 0.000000359 -0.000000617 0.000000359 37 1 -0.000001602 0.000000334 -0.000000652 38 1 -0.000001466 0.000000211 -0.000000612 39 1 -0.000001315 0.000000195 -0.000000567 40 1 0.000000326 -0.000000443 0.000000220 41 1 0.000000236 -0.000000330 0.000000125 42 1 0.000000577 -0.000001048 0.000000536 43 1 -0.000000190 -0.000001260 0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 RMS 0.000000635 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 0.000000091 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 29 33 69 DE= -3.18D-11 DEPred=-1.13D-11 R= 2.82D+00 Trust test= 2.82D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00011 0.00285 0.00359 0.00448 0.00803 Eigenvalues --- 0.01182 0.01473 0.01563 0.01619 0.01815 Eigenvalues --- 0.01862 0.01906 0.02007 0.02057 0.02109 Eigenvalues --- 0.02122 0.02163 0.02170 0.02200 0.02205 Eigenvalues --- 0.02231 0.02234 0.02246 0.02314 0.02385 Eigenvalues --- 0.02441 0.02560 0.02580 0.02588 0.02696 Eigenvalues --- 0.02868 0.03771 0.04326 0.05260 0.05703 Eigenvalues --- 0.05825 0.05915 0.06585 0.06694 0.07471 Eigenvalues --- 0.07871 0.08384 0.09243 0.10147 0.11676 Eigenvalues --- 0.13055 0.13553 0.15632 0.15777 0.15893 Eigenvalues --- 0.15972 0.15994 0.16001 0.16016 0.16118 Eigenvalues --- 0.16304 0.17769 0.19970 0.20731 0.20791 Eigenvalues --- 0.22012 0.22345 0.22893 0.23000 0.23532 Eigenvalues --- 0.23952 0.24323 0.24407 0.24734 0.24978 Eigenvalues --- 0.25166 0.25683 0.25873 0.27094 0.28675 Eigenvalues --- 0.29049 0.29857 0.31774 0.32133 0.32534 Eigenvalues --- 0.33181 0.34183 0.34423 0.34925 0.35067 Eigenvalues --- 0.35105 0.35294 0.35355 0.35446 0.35471 Eigenvalues --- 0.35516 0.35636 0.35646 0.35804 0.35981 Eigenvalues --- 0.36113 0.36390 0.36828 0.40158 0.42252 Eigenvalues --- 0.42771 0.43350 0.44415 0.46069 0.46262 Eigenvalues --- 0.46740 0.47821 0.48216 0.49195 0.49467 Eigenvalues --- 0.50991 0.51567 0.52189 0.52797 0.53657 Eigenvalues --- 0.55178 0.56364 0.57582 0.59131 0.60420 Eigenvalues --- 0.64843 0.67832 1.35453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.74474819D-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: 0.19856 0.80144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 -0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 -0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 -0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 -0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 -0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 -0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 -0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 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-0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.535251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704805 5.287711 7.303587 2 9 0 -1.133239 7.890947 3.766146 3 9 0 3.822583 9.715663 3.919580 4 8 0 3.136772 5.682795 4.877091 5 1 0 3.383856 5.429995 3.961540 6 7 0 5.344239 7.383671 0.976038 7 7 0 4.519332 5.987258 2.532660 8 7 0 5.005887 7.108934 3.116842 9 7 0 2.010134 7.549709 8.469477 10 7 0 -0.422617 9.362525 15.450270 11 6 0 4.742451 6.202937 1.250430 12 6 0 5.487705 7.927070 2.170914 13 6 0 4.928925 7.269563 4.559359 14 6 0 3.522460 6.995629 5.054911 15 6 0 2.376014 8.048011 4.911733 16 6 0 1.037593 7.525814 4.551429 17 6 0 0.081567 8.356578 4.102356 18 6 0 0.274787 9.788470 4.207916 19 6 0 1.550879 10.215987 4.186956 20 6 0 2.585950 9.400615 4.372445 21 6 0 3.025142 7.624236 6.286462 22 6 0 2.275310 6.935007 7.356407 23 6 0 1.066984 5.490197 8.883088 24 6 0 1.322294 6.746504 9.352207 25 6 0 0.939916 7.292739 10.667430 26 6 0 0.257137 6.517392 11.611084 27 6 0 -0.095482 7.044554 12.840468 28 6 0 0.233006 8.368267 13.148860 29 6 0 0.915228 9.152624 12.215198 30 6 0 1.262864 8.615117 10.987764 31 6 0 -0.129873 8.918742 14.422285 32 1 0 4.461228 5.483675 0.494693 33 1 0 5.921468 8.890509 2.393948 34 1 0 0.833433 6.470118 4.665993 35 1 0 -0.580724 10.406716 4.473370 36 1 0 3.628621 8.430194 6.690203 37 1 0 0.550499 4.677662 9.371306 38 1 0 -0.004204 5.489142 11.389784 39 1 0 -0.624219 6.436066 13.564837 40 1 0 1.169572 10.178670 12.454637 41 1 0 1.791138 9.216203 10.258686 42 1 0 5.264832 8.271450 4.807233 43 1 0 5.590747 6.540330 5.033378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229228 0.000000 3 F 5.961816 5.283305 0.000000 4 O 2.845084 4.933876 4.201331 0.000000 5 H 3.742825 5.147681 4.308270 0.981423 0.000000 6 N 7.594498 7.071051 4.051920 4.794173 4.071016 7 N 5.583249 6.090737 4.038564 2.738709 1.908283 8 N 5.634077 6.222701 2.973152 2.936995 2.482606 9 N 2.563037 5.667323 5.355174 4.202371 5.167378 10 N 9.354062 11.797850 12.292406 11.747416 12.725759 11 C 6.834153 6.610745 4.506635 4.000178 3.129431 12 C 6.900788 6.810504 3.004916 4.229308 3.723963 13 C 4.674770 6.145335 2.759839 2.414663 2.475609 14 C 3.358184 4.913048 2.962707 1.379822 1.914649 15 C 3.713589 3.694848 2.420329 2.484793 2.961861 16 C 3.609522 2.337200 3.598728 2.812353 3.200841 17 C 4.722365 1.343727 3.984435 4.133232 4.414729 18 C 5.646677 2.403808 3.560238 5.049289 5.359414 19 C 5.833094 3.575945 2.341465 4.851924 5.129945 20 C 5.126791 4.059441 1.354107 3.792130 4.070788 21 C 2.870048 4.869832 3.257624 2.401662 3.216929 22 C 1.744090 5.042023 4.683789 2.908119 3.875443 23 C 1.715412 6.065285 7.077026 4.513217 5.439959 24 C 2.543862 6.208339 6.676885 4.944742 5.919673 25 C 3.990067 7.230736 7.727472 6.398916 7.376424 26 C 4.707695 8.084730 9.060938 7.371263 8.335127 27 C 6.081495 9.172602 10.102886 8.701564 9.672019 28 C 6.769286 9.493670 9.994006 9.168739 10.147322 29 C 6.299595 8.784903 8.808349 8.415627 9.384826 30 C 4.983984 7.643134 7.597539 7.032095 8.000715 31 C 8.199164 10.752507 11.250059 10.594955 11.573454 32 H 7.348286 6.913424 5.481554 4.582493 3.630790 33 H 7.407088 7.256097 2.722820 4.920362 4.568586 34 H 3.018987 2.587717 4.475009 2.443319 2.843021 35 H 6.279967 2.671054 4.491476 6.024798 6.383386 36 H 3.735305 5.613930 3.060459 3.328287 4.062845 37 H 2.445412 6.676675 8.112293 5.281767 6.153006 38 H 4.433767 8.072375 9.397432 7.233146 8.164634 39 H 6.778372 9.919180 11.115791 9.496810 10.454672 40 H 7.123290 9.275046 8.949863 9.027844 9.979262 41 H 4.916616 7.243021 6.675365 6.577026 7.518389 42 H 5.273355 6.493379 2.225705 3.351813 3.511002 43 H 4.671557 6.974384 3.801274 2.604186 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631977 6.149758 0.000000 10 N 15.705918 14.236570 13.662385 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204706 14.605947 13 C 3.609113 2.433019 1.453472 4.887417 12.313871 14 C 4.484045 2.893495 2.443257 3.775367 11.367907 15 C 4.974072 3.807952 3.319597 3.611055 10.982761 16 C 5.599181 4.308722 4.240187 4.037016 11.148562 17 C 6.198075 5.269856 5.174629 4.841709 11.403564 18 C 6.475140 5.939011 5.545598 5.117067 11.272015 19 C 5.720279 5.424993 4.768229 5.065563 11.466704 20 C 4.817862 4.332871 3.561521 4.532448 11.479160 21 C 5.799714 4.359281 3.772981 2.408598 9.944046 22 C 7.094274 5.403924 5.045811 1.298885 8.870303 23 C 9.187033 7.245254 7.168323 2.302650 7.767993 24 C 9.313551 7.569922 7.251206 1.377489 6.861097 25 C 10.645628 8.982816 8.577720 2.458129 5.386656 26 C 11.820882 10.043163 9.749498 3.742776 4.826613 27 C 13.056426 11.343072 10.980756 4.877947 3.505863 28 C 13.239022 11.693823 11.180684 5.071967 2.591308 29 C 12.209178 10.805584 10.182840 4.218836 3.507075 30 C 10.881577 9.433928 8.844785 2.834656 4.828398 31 C 14.598764 13.098546 12.548486 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594971 16.203910 33 H 2.148073 3.227087 2.129525 7.349036 14.523696 34 H 5.898958 4.286036 4.496368 4.125122 11.235849 35 H 7.515006 7.022003 6.627651 5.553728 11.027586 36 H 6.057247 4.903720 4.051111 2.561361 9.696418 37 H 10.039071 8.014596 8.054805 3.345517 7.736194 38 H 11.859223 9.957868 9.806442 4.102644 5.627230 39 H 13.964179 12.180578 11.887449 5.843177 3.487071 40 H 12.529888 11.279825 10.551541 4.847626 3.489265 41 H 10.106940 8.806849 8.110556 2.454879 5.645765 42 H 3.933511 3.308623 2.067830 4.952373 12.116590 43 H 4.151385 2.776222 2.082903 5.064228 12.354633 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733863 4.148412 2.692118 1.562800 0.000000 16 C 5.135424 5.062742 3.899768 2.590203 1.481175 17 C 5.873287 5.756846 4.988721 3.820901 2.452508 18 C 6.446922 5.898194 5.303716 4.366318 2.817750 19 C 5.908798 4.980177 4.497921 3.874426 2.430282 20 C 4.962119 3.929154 3.172672 2.669600 1.471204 21 C 5.507347 4.805586 2.594816 1.469419 1.578237 22 C 6.626135 6.180049 3.870023 2.618385 2.688001 23 C 8.501442 8.398475 6.064269 4.790681 4.901799 24 C 8.810887 8.385425 6.021027 4.834206 4.745741 25 C 10.214051 9.657926 7.295290 6.185320 5.980039 26 C 11.294250 10.884064 8.492243 7.339922 7.191227 27 C 12.587410 12.074360 9.688759 8.585266 8.365409 28 C 12.907222 12.178744 9.850803 8.844018 8.517354 29 C 11.982255 11.103925 8.846894 7.919596 7.529586 30 C 10.617995 9.800996 7.521629 6.551890 6.203134 31 C 14.304297 13.514314 11.206629 10.236484 9.873614 32 H 1.080538 3.135850 4.464263 4.895189 5.516717 33 H 3.149724 1.079865 2.881252 4.052966 4.429366 34 H 5.197872 5.478172 4.174151 2.767360 2.220290 35 H 7.509680 6.948077 6.340769 5.367478 3.807618 36 H 5.982677 4.912565 2.752880 2.177941 2.208630 37 H 9.265395 9.315594 7.003099 5.730339 5.880438 38 H 11.218143 11.004186 8.611641 7.405233 7.360597 39 H 13.435034 13.015382 10.612764 9.482980 9.299247 40 H 12.413951 11.378529 9.215804 8.391888 7.930360 41 H 9.946793 8.985461 6.790982 5.916730 5.504240 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737817 4.070469 3.646718 2.647994 22 C 3.122322 4.173993 4.696524 4.618988 3.883265 23 C 4.786216 5.660617 6.399997 6.679888 6.159912 24 C 4.871945 5.629625 6.067501 6.226506 5.782660 25 C 6.121220 6.705872 6.956752 7.135489 6.839547 26 C 7.173894 7.732686 8.093650 8.394704 8.132296 27 C 8.379954 8.837836 9.065712 9.362252 9.189587 28 C 8.675995 9.047779 9.053132 9.244813 9.144810 29 C 7.835485 8.194320 8.057979 8.123266 8.022567 30 C 6.531748 6.990790 6.951215 6.992619 6.791908 31 C 10.036783 10.337392 10.259314 10.453216 10.421477 32 H 5.687593 6.360050 7.060139 6.670661 5.822031 33 H 5.510840 6.108043 5.998485 4.906508 3.911565 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391351 4.388036 3.711107 2.720456 37 H 5.619647 6.443303 7.270280 7.651881 7.172025 38 H 7.210857 7.831740 8.375039 8.754546 8.441064 39 H 9.229880 9.681170 9.979920 10.342316 10.178104 40 H 8.337610 8.617677 8.304294 8.276553 8.242167 41 H 5.999835 6.446858 6.264074 6.158181 5.942522 42 H 4.300112 5.231667 5.249865 4.237856 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863223 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117588 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049093 9.481729 10.915902 33 H 5.014362 6.460995 8.788463 8.612000 9.788730 34 H 2.959982 3.087630 4.335745 4.719744 6.058490 35 H 4.902221 5.340561 6.806814 6.389185 7.097576 36 H 1.084787 2.123879 4.473735 3.903872 4.933687 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853332 2.725980 2.737202 2.160120 39 H 8.228264 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402270 41 H 4.453727 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478417 6.206920 7.348788 43 H 3.054079 4.067475 6.032203 6.075729 7.344310 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929673 13.252098 13.650153 12.783017 11.407892 33 H 11.075737 12.195943 12.177827 11.026699 9.779167 34 H 6.969121 8.247115 8.713353 8.012055 6.689561 35 H 8.171647 9.030389 8.948830 7.984142 7.003283 36 H 6.264247 7.322205 7.297142 6.197578 4.909178 37 H 2.913292 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628217 9.735045 9.742247 8.635593 7.371080 43 H 8.468420 9.671509 9.894836 8.958967 7.647876 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464785 4.164851 0.000000 34 H 10.104898 5.615488 6.075243 0.000000 35 H 10.069670 8.092433 6.992953 4.187331 0.000000 36 H 8.611042 6.910829 4.891508 3.968929 5.151657 37 H 6.630389 9.733330 9.761092 5.043106 7.621778 38 H 4.579740 11.774680 11.296369 6.846409 8.505980 39 H 2.672691 14.056937 13.177977 9.017502 9.920823 40 H 2.673503 13.263417 11.200774 8.633036 8.174115 41 H 4.595033 10.788730 8.889309 6.303681 6.364977 42 H 11.044051 5.197641 2.576500 4.785608 6.232284 43 H 11.248729 4.794997 3.549551 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544785 0.000000 38 H 6.628217 2.245094 0.000000 39 H 8.326091 4.696558 2.451926 0.000000 40 H 6.506365 6.336503 4.950084 4.296198 0.000000 41 H 4.090014 4.788004 4.288779 4.949116 2.476871 42 H 2.499593 7.481377 8.878848 10.711918 8.882085 43 H 3.188510 6.905885 8.533016 10.555684 9.373333 41 42 43 41 H 0.000000 42 H 6.532797 0.000000 43 H 6.992936 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193391 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8030303810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1897 22. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1184 247. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 4 cycles NFock= 4 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 -0.000001091 0.000000065 -0.000000410 2 9 0.000000554 0.000001920 -0.000000361 3 9 0.000001447 -0.000000234 0.000000437 4 8 -0.000000475 -0.000000086 -0.000000257 5 1 -0.000000577 -0.000000023 -0.000000078 6 7 0.000000741 -0.000000490 0.000000377 7 7 -0.000000127 -0.000000341 0.000000064 8 7 0.000000422 -0.000000655 0.000000374 9 7 -0.000000246 -0.000000150 0.000000035 10 7 -0.000000349 -0.000000236 -0.000000117 11 6 0.000000165 -0.000000246 0.000000084 12 6 0.000000671 -0.000000760 0.000000447 13 6 0.000000050 -0.000000834 0.000000281 14 6 -0.000000058 -0.000000305 0.000000103 15 6 0.000000492 0.000000031 0.000000198 16 6 0.000000135 0.000000963 -0.000000284 17 6 0.000000867 0.000001224 -0.000000188 18 6 0.000001360 0.000001401 0.000000108 19 6 0.000001218 0.000000839 0.000000262 20 6 0.000001206 0.000000090 0.000000544 21 6 0.000000115 -0.000000264 0.000000043 22 6 -0.000000365 -0.000000191 -0.000000071 23 6 -0.000001146 0.000000241 -0.000000565 24 6 -0.000000681 0.000000064 -0.000000220 25 6 -0.000000594 -0.000000009 -0.000000213 26 6 -0.000001111 0.000000142 -0.000000532 27 6 -0.000001063 0.000000165 -0.000000274 28 6 -0.000000525 -0.000000137 -0.000000053 29 6 -0.000000044 -0.000000217 0.000000172 30 6 -0.000000073 -0.000000396 0.000000008 31 6 -0.000000414 -0.000000121 -0.000000150 32 1 -0.000000072 -0.000000033 -0.000000003 33 1 0.000001195 -0.000000956 0.000000756 34 1 -0.000000196 0.000000933 -0.000000381 35 1 0.000001616 0.000001493 0.000000058 36 1 0.000000398 -0.000000590 0.000000395 37 1 -0.000001596 0.000000318 -0.000000645 38 1 -0.000001522 0.000000250 -0.000000637 39 1 -0.000001381 0.000000218 -0.000000557 40 1 0.000000385 -0.000000456 0.000000271 41 1 0.000000275 -0.000000356 0.000000160 42 1 0.000000583 -0.000001021 0.000000529 43 1 -0.000000189 -0.000001249 0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000049 Search for a local minimum. Step number 70 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 29 33 70 DE= -9.55D-12 DEPred=-2.54D-11 R= 3.77D-01 Trust test= 3.77D-01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00087 0.00238 0.00293 0.00358 0.00788 Eigenvalues --- 0.01180 0.01404 0.01546 0.01609 0.01789 Eigenvalues --- 0.01846 0.01872 0.02009 0.02055 0.02084 Eigenvalues --- 0.02119 0.02161 0.02167 0.02190 0.02198 Eigenvalues --- 0.02226 0.02234 0.02246 0.02280 0.02324 Eigenvalues --- 0.02442 0.02542 0.02585 0.02586 0.02688 Eigenvalues --- 0.02816 0.03497 0.03765 0.05019 0.05640 Eigenvalues --- 0.05705 0.05828 0.06528 0.06603 0.07392 Eigenvalues --- 0.07905 0.08066 0.09228 0.10215 0.10541 Eigenvalues --- 0.12969 0.13006 0.15565 0.15776 0.15898 Eigenvalues --- 0.15959 0.15985 0.16000 0.16016 0.16097 Eigenvalues --- 0.16344 0.17777 0.19802 0.20692 0.20755 Eigenvalues --- 0.21961 0.22217 0.22878 0.22918 0.23476 Eigenvalues --- 0.23937 0.24280 0.24354 0.24693 0.24968 Eigenvalues --- 0.25066 0.25437 0.25844 0.26819 0.28413 Eigenvalues --- 0.28727 0.29839 0.31147 0.31921 0.32545 Eigenvalues --- 0.33094 0.33976 0.34334 0.34731 0.35019 Eigenvalues --- 0.35111 0.35282 0.35332 0.35397 0.35464 Eigenvalues --- 0.35506 0.35528 0.35650 0.35791 0.35935 Eigenvalues --- 0.36033 0.36246 0.36627 0.40047 0.42115 Eigenvalues --- 0.42761 0.43090 0.43698 0.46023 0.46266 Eigenvalues --- 0.46801 0.47904 0.48163 0.49170 0.49429 Eigenvalues --- 0.50935 0.51441 0.51523 0.52510 0.53217 Eigenvalues --- 0.54278 0.56231 0.56405 0.59096 0.60388 Eigenvalues --- 0.64747 0.67233 1.23777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.49264251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89688 0.10312 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 -0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 -0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 -0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 -0.00000 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-0.00056 D109 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 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 0.000016 0.000004 NO Predicted change in Energy=-5.338178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704782 5.287718 7.303581 2 9 0 -1.133240 7.890934 3.766113 3 9 0 3.822574 9.715663 3.919572 4 8 0 3.136771 5.682798 4.877093 5 1 0 3.383858 5.429998 3.961543 6 7 0 5.344260 7.383671 0.976050 7 7 0 4.519336 5.987264 2.532668 8 7 0 5.005893 7.108937 3.116851 9 7 0 2.010126 7.549712 8.469476 10 7 0 -0.422584 9.362518 15.450286 11 6 0 4.742466 6.202939 1.250439 12 6 0 5.487720 7.927071 2.170926 13 6 0 4.928920 7.269570 4.559368 14 6 0 3.522453 6.995633 5.054911 15 6 0 2.376005 8.048010 4.911725 16 6 0 1.037588 7.525809 4.551411 17 6 0 0.081562 8.356569 4.102332 18 6 0 0.274777 9.788462 4.207893 19 6 0 1.550867 10.215982 4.186942 20 6 0 2.585940 9.400613 4.372436 21 6 0 3.025126 7.624241 6.286459 22 6 0 2.275295 6.935011 7.356404 23 6 0 1.066967 5.490203 8.883084 24 6 0 1.322285 6.746507 9.352207 25 6 0 0.939916 7.292740 10.667434 26 6 0 0.257132 6.517395 11.611086 27 6 0 -0.095479 7.044555 12.840473 28 6 0 0.233023 8.368264 13.148870 29 6 0 0.915249 9.152618 12.215209 30 6 0 1.262877 8.615113 10.987772 31 6 0 -0.129848 8.918736 14.422298 32 1 0 4.461243 5.483677 0.494702 33 1 0 5.921487 8.890507 2.393962 34 1 0 0.833431 6.470112 4.665971 35 1 0 -0.580739 10.406704 4.473343 36 1 0 3.628599 8.430203 6.690203 37 1 0 0.550480 4.677670 9.371302 38 1 0 -0.004219 5.489148 11.389781 39 1 0 -0.624219 6.436069 13.564842 40 1 0 1.169602 10.178661 12.454652 41 1 0 1.791154 9.216198 10.258694 42 1 0 5.264825 8.271458 4.807242 43 1 0 5.590740 6.540339 5.033393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229224 0.000000 3 F 5.961816 5.283301 0.000000 4 O 2.845088 4.933876 4.201330 0.000000 5 H 3.742828 5.147676 4.308266 0.981423 0.000000 6 N 7.594503 7.071052 4.051918 4.794175 4.071017 7 N 5.583251 6.090727 4.038557 2.738707 1.908282 8 N 5.634082 6.222701 2.973150 2.936995 2.482607 9 N 2.563037 5.667346 5.355179 4.202370 5.167378 10 N 9.354062 11.797902 12.292414 11.747415 12.725759 11 C 6.834156 6.610738 4.506629 4.000178 3.129431 12 C 6.900793 6.810509 3.004919 4.229310 3.723965 13 C 4.674774 6.145334 2.759839 2.414663 2.475609 14 C 3.358187 4.913048 2.962706 1.379822 1.914648 15 C 3.713586 3.694848 2.420329 2.484792 2.961858 16 C 3.609520 2.337200 3.598726 2.812352 3.200836 17 C 4.722360 1.343727 3.984433 4.133232 4.414725 18 C 5.646671 2.403808 3.560238 5.049289 5.359411 19 C 5.833088 3.575944 2.341465 4.851923 5.129942 20 C 5.126788 4.059440 1.354107 3.792129 4.070786 21 C 2.870049 4.869833 3.257626 2.401662 3.216929 22 C 1.744089 5.042032 4.683792 2.908120 3.875443 23 C 1.715412 6.065296 7.077029 4.513219 5.439961 24 C 2.543862 6.208362 6.676889 4.944743 5.919674 25 C 3.990067 7.230770 7.727477 6.398916 7.376424 26 C 4.707695 8.084760 9.060943 7.371264 8.335128 27 C 6.081495 9.172640 10.102892 8.701566 9.672020 28 C 6.769286 9.493716 9.994013 9.168739 10.147322 29 C 6.299595 8.784952 8.808357 8.415626 9.384825 30 C 4.983984 7.643178 7.597546 7.032095 8.000714 31 C 8.199164 10.752556 11.250066 10.594954 11.573454 32 H 7.348287 6.913411 5.481545 4.582491 3.630789 33 H 7.407094 7.256109 2.722831 4.920364 4.568588 34 H 3.018988 2.587716 4.475007 2.443319 2.843015 35 H 6.279957 2.671054 4.491477 6.024797 6.383382 36 H 3.735306 5.613931 3.060462 3.328287 4.062845 37 H 2.445413 6.676685 8.112295 5.281771 6.153009 38 H 4.433767 8.072396 9.397435 7.233148 8.164637 39 H 6.778373 9.919215 11.115796 9.496812 10.454674 40 H 7.123290 9.275100 8.949872 9.027842 9.979260 41 H 4.916615 7.243067 6.675373 6.577023 7.518386 42 H 5.273359 6.493379 2.225708 3.351813 3.511002 43 H 4.671561 6.974383 3.801275 2.604184 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631974 6.149756 0.000000 10 N 15.705917 14.236565 13.662379 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436850 12 C 1.320452 2.198062 1.340252 7.204706 14.605944 13 C 3.609113 2.433020 1.453472 4.887411 12.313859 14 C 4.484046 2.893493 2.443258 3.775366 11.367905 15 C 4.974075 3.807946 3.319599 3.611061 10.982773 16 C 5.599182 4.308714 4.240187 4.037033 11.148590 17 C 6.198077 5.269847 5.174629 4.841728 11.403603 18 C 6.475145 5.939005 5.545601 5.117082 11.272051 19 C 5.720284 5.424988 4.768231 5.065572 11.466727 20 C 4.817866 4.332866 3.561523 4.532454 11.479173 21 C 5.799716 4.359279 3.772982 2.408598 9.944045 22 C 7.094276 5.403922 5.045812 1.298885 8.870303 23 C 9.187037 7.245254 7.168325 2.302650 7.767994 24 C 9.313553 7.569921 7.251205 1.377489 6.861097 25 C 10.645630 8.982813 8.577718 2.458129 5.386656 26 C 11.820884 10.043162 9.749496 3.742777 4.826613 27 C 13.056427 11.343070 10.980754 4.877947 3.505863 28 C 13.239023 11.693819 11.180679 5.071967 2.591308 29 C 12.209177 10.805578 10.182834 4.218836 3.507075 30 C 10.881577 9.433923 8.844779 2.834656 4.828398 31 C 14.598763 13.098541 12.548480 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203909 33 H 2.148074 3.227087 2.129524 7.349038 14.523692 34 H 5.898956 4.286026 4.496366 4.125142 11.235881 35 H 7.515012 7.021997 6.627653 5.553744 11.027630 36 H 6.057249 4.903719 4.051113 2.561354 9.696410 37 H 10.039075 8.014598 8.054807 3.345517 7.736194 38 H 11.859226 9.957868 9.806442 4.102644 5.627230 39 H 13.964181 12.180576 11.887447 5.843177 3.487071 40 H 12.529886 11.279818 10.551533 4.847626 3.489265 41 H 10.106938 8.806843 8.110549 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952367 12.116576 43 H 4.151384 2.776225 2.082902 5.064218 12.354611 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612094 1.516165 0.000000 15 C 4.733861 4.148418 2.692118 1.562799 0.000000 16 C 5.135419 5.062746 3.899768 2.590203 1.481176 17 C 5.873281 5.756851 4.988720 3.820901 2.452508 18 C 6.446919 5.898202 5.303716 4.366318 2.817750 19 C 5.908796 4.980185 4.497921 3.874425 2.430281 20 C 4.962116 3.929160 3.172672 2.669599 1.471204 21 C 5.507346 4.805589 2.594816 1.469419 1.578237 22 C 6.626135 6.180051 3.870022 2.618386 2.688003 23 C 8.501445 8.398479 6.064269 4.790683 4.901801 24 C 8.810888 8.385426 6.021023 4.834206 4.745747 25 C 10.214051 9.657926 7.295283 6.185319 5.980047 26 C 11.294251 10.884064 8.492238 7.339922 7.191234 27 C 12.587411 12.074360 9.688752 8.585266 8.365417 28 C 12.907222 12.178741 9.850793 8.844016 8.517364 29 C 11.982253 11.103922 8.846883 7.919593 7.529598 30 C 10.617993 9.800993 7.521618 6.551888 6.203145 31 C 14.304296 13.514311 11.206618 10.236482 9.873625 32 H 1.080538 3.135850 4.464264 4.895187 5.516712 33 H 3.149724 1.079865 2.881251 4.052970 4.429376 34 H 5.197864 5.478173 4.174150 2.767360 2.220291 35 H 7.509678 6.948086 6.340769 5.367477 3.807618 36 H 5.982678 4.912569 2.752882 2.177942 2.208629 37 H 9.265399 9.315598 7.003100 5.730341 5.880439 38 H 11.218145 11.004188 8.611638 7.405234 7.360601 39 H 13.435035 13.015383 10.612758 9.482980 9.299254 40 H 12.413948 11.378524 9.215790 8.391884 7.930374 41 H 9.946790 8.985457 6.790969 5.916727 5.504252 42 H 4.147587 2.668042 1.085381 2.173690 2.899331 43 H 3.891549 3.182351 1.092924 2.117916 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448722 0.000000 19 C 2.762847 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640149 3.737818 4.070468 3.646715 2.647993 22 C 3.122329 4.174000 4.696528 4.618988 3.883266 23 C 4.786224 5.660624 6.400001 6.679887 6.159913 24 C 4.871961 5.629643 6.067514 6.226513 5.782665 25 C 6.121241 6.705898 6.956774 7.135501 6.839555 26 C 7.173912 7.732708 8.093668 8.394713 8.132302 27 C 8.379975 8.837864 9.065735 9.362265 9.189595 28 C 8.676021 9.047814 9.053164 9.244832 9.144821 29 C 7.835513 8.194358 8.058015 8.123289 8.022580 30 C 6.531775 6.990826 6.951248 6.992640 6.791920 31 C 10.036810 10.337429 10.259348 10.453237 10.421489 32 H 5.687584 6.360040 7.060133 6.670655 5.822025 33 H 5.510849 6.108055 5.998501 4.906525 3.911578 34 H 1.081342 2.107538 3.396083 3.843921 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479324 4.391351 4.388035 3.711104 2.720455 37 H 5.619654 6.443309 7.270282 7.651880 7.172026 38 H 7.210870 7.831755 8.375049 8.754550 8.441067 39 H 9.229900 9.681195 9.979941 10.342328 10.178112 40 H 8.337641 8.617720 8.304336 8.276580 8.242183 41 H 5.999863 6.446896 6.264111 6.158205 5.942535 42 H 4.300113 5.231668 5.249867 4.237857 2.939468 43 H 4.683445 5.875084 6.284204 5.526971 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127296 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339472 7.346271 9.049095 9.481730 10.915903 33 H 5.014367 6.460999 8.788466 8.612001 9.788730 34 H 2.959986 3.087641 4.335758 4.719764 6.058515 35 H 4.902219 5.340564 6.806815 6.389199 7.097600 36 H 1.084787 2.123877 4.473733 3.903867 4.933681 37 H 4.931776 3.482871 1.079503 2.208197 2.944522 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870286 5.066915 4.650972 3.402260 40 H 6.929258 6.142960 5.894766 4.629056 3.402271 41 H 4.453724 3.723103 4.037299 2.672252 2.142747 42 H 2.761019 4.149892 6.478416 6.206915 7.348780 43 H 3.054079 4.067471 6.032200 6.075719 7.344296 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929674 13.252099 13.650152 12.783016 11.407890 33 H 11.075737 12.195942 12.177824 11.026696 9.779165 34 H 6.969144 8.247141 8.713383 8.012086 6.689590 35 H 8.171666 9.030415 8.948867 7.984185 7.003321 36 H 6.264241 7.322199 7.297134 6.197568 4.909169 37 H 2.913292 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628210 9.735037 9.742236 8.635579 7.371067 43 H 8.468409 9.671495 9.894817 8.958945 7.647857 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464781 4.164852 0.000000 34 H 10.104929 5.615475 6.075249 0.000000 35 H 10.069710 8.092426 6.992969 4.187331 0.000000 36 H 8.611034 6.910828 4.891513 3.968933 5.151655 37 H 6.630389 9.733332 9.761096 5.043119 7.621777 38 H 4.579740 11.774682 11.296371 6.846427 8.505989 39 H 2.672690 14.056939 13.177977 9.017527 9.920846 40 H 2.673502 13.263415 11.200769 8.633069 8.174166 41 H 4.595033 10.788727 8.889305 6.303711 6.365020 42 H 11.044038 5.197641 2.576499 4.785609 6.232285 43 H 11.248709 4.794999 3.549546 4.771993 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628213 2.245094 0.000000 39 H 8.326085 4.696558 2.451927 0.000000 40 H 6.506354 6.336502 4.950084 4.296197 0.000000 41 H 4.090003 4.788003 4.288778 4.949116 2.476871 42 H 2.499595 7.481377 8.878845 10.711911 8.882069 43 H 3.188511 6.905883 8.533009 10.555672 9.373309 41 42 43 41 H 0.000000 42 H 6.532783 0.000000 43 H 6.992914 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193382 0.0637134 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024095208 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000007 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2079 298. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 2343 1823. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001045 0.000000118 -0.000000464 2 9 0.000000490 0.000001891 -0.000000408 3 9 0.000001164 -0.000000259 0.000000652 4 8 -0.000000624 -0.000000132 0.000000082 5 1 -0.000000523 -0.000000087 -0.000000285 6 7 0.000000653 -0.000000431 0.000000193 7 7 0.000000133 -0.000000342 0.000000042 8 7 0.000000083 -0.000000663 0.000000152 9 7 -0.000000349 -0.000000194 -0.000000070 10 7 -0.000000235 -0.000000492 -0.000000711 11 6 0.000000026 -0.000000257 0.000000305 12 6 0.000000845 -0.000000820 0.000000791 13 6 0.000000275 -0.000000945 0.000000373 14 6 0.000000084 -0.000000356 -0.000000020 15 6 0.000000387 0.000000415 -0.000000079 16 6 0.000000427 0.000000736 -0.000000039 17 6 0.000000580 0.000001668 -0.000000116 18 6 0.000001230 0.000000822 0.000000093 19 6 0.000001834 0.000000842 0.000000321 20 6 0.000001135 0.000000263 0.000000153 21 6 0.000000182 -0.000000442 0.000000266 22 6 -0.000000421 -0.000000062 -0.000000029 23 6 -0.000001113 0.000000209 -0.000000414 24 6 -0.000000715 -0.000000006 -0.000000265 25 6 -0.000000638 -0.000000030 -0.000000186 26 6 -0.000001046 0.000000132 -0.000000433 27 6 -0.000000984 -0.000000034 -0.000000507 28 6 -0.000000515 -0.000000217 -0.000000217 29 6 -0.000000009 -0.000000245 -0.000000051 30 6 -0.000000113 -0.000000270 0.000000001 31 6 -0.000000607 0.000000323 0.000000753 32 1 -0.000000031 0.000000003 -0.000000070 33 1 0.000001137 -0.000000890 0.000000626 34 1 -0.000000196 0.000000891 -0.000000319 35 1 0.000001533 0.000001681 0.000000086 36 1 0.000000464 -0.000000592 0.000000253 37 1 -0.000001593 0.000000303 -0.000000693 38 1 -0.000001508 0.000000244 -0.000000588 39 1 -0.000001418 0.000000171 -0.000000518 40 1 0.000000384 -0.000000369 0.000000279 41 1 0.000000253 -0.000000333 0.000000220 42 1 0.000000541 -0.000001054 0.000000510 43 1 -0.000000155 -0.000001189 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000719 RMS 0.000000091 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 29 33 71 DE= 4.82D-11 DEPred=-5.34D-12 R=-9.03D+00 Trust test=-9.03D+00 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00033 0.00160 0.00315 0.00477 0.00857 Eigenvalues --- 0.01252 0.01319 0.01563 0.01607 0.01791 Eigenvalues --- 0.01842 0.01902 0.02008 0.02060 0.02115 Eigenvalues --- 0.02145 0.02165 0.02170 0.02191 0.02205 Eigenvalues --- 0.02227 0.02234 0.02260 0.02298 0.02339 Eigenvalues --- 0.02446 0.02539 0.02581 0.02625 0.02700 Eigenvalues --- 0.02820 0.03425 0.03820 0.05138 0.05644 Eigenvalues --- 0.05838 0.05929 0.06517 0.06621 0.07470 Eigenvalues --- 0.07929 0.08378 0.09222 0.10197 0.11873 Eigenvalues --- 0.13012 0.13662 0.15616 0.15781 0.15889 Eigenvalues --- 0.15971 0.15994 0.16002 0.16022 0.16103 Eigenvalues --- 0.16345 0.17904 0.20055 0.20451 0.20765 Eigenvalues --- 0.21979 0.22340 0.22880 0.23122 0.23534 Eigenvalues --- 0.23948 0.24280 0.24418 0.24761 0.24969 Eigenvalues --- 0.25144 0.25685 0.25868 0.27191 0.28367 Eigenvalues --- 0.28963 0.29841 0.30968 0.31904 0.32545 Eigenvalues --- 0.33137 0.34048 0.34406 0.34912 0.35016 Eigenvalues --- 0.35138 0.35307 0.35361 0.35425 0.35468 Eigenvalues --- 0.35512 0.35545 0.35643 0.35827 0.35942 Eigenvalues --- 0.36028 0.36273 0.36539 0.40214 0.42128 Eigenvalues --- 0.42763 0.43160 0.44246 0.46080 0.46302 Eigenvalues --- 0.46659 0.47697 0.48257 0.49006 0.49442 Eigenvalues --- 0.50823 0.51420 0.51598 0.52560 0.53416 Eigenvalues --- 0.54538 0.56353 0.57030 0.59075 0.60404 Eigenvalues --- 0.64747 0.67375 1.33806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.04584249D-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: 0.33692 0.66308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60749 0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 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-0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 0.00000 3.14116 D111 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.658124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704806 5.287711 7.303586 2 9 0 -1.133245 7.890946 3.766160 3 9 0 3.822575 9.715664 3.919567 4 8 0 3.136776 5.682795 4.877089 5 1 0 3.383863 5.429994 3.961539 6 7 0 5.344241 7.383668 0.976037 7 7 0 4.519343 5.987254 2.532662 8 7 0 5.005889 7.108935 3.116840 9 7 0 2.010133 7.549709 8.469474 10 7 0 -0.422614 9.362526 15.450268 11 6 0 4.742462 6.202930 1.250431 12 6 0 5.487701 7.927072 2.170911 13 6 0 4.928925 7.269568 4.559358 14 6 0 3.522460 6.995630 5.054908 15 6 0 2.376015 8.048010 4.911731 16 6 0 1.037592 7.525812 4.551430 17 6 0 0.081562 8.356577 4.102366 18 6 0 0.274781 9.788469 4.207933 19 6 0 1.550872 10.215986 4.186967 20 6 0 2.585946 9.400615 4.372445 21 6 0 3.025142 7.624236 6.286461 22 6 0 2.275310 6.935007 7.356405 23 6 0 1.066984 5.490197 8.883086 24 6 0 1.322293 6.746504 9.352205 25 6 0 0.939915 7.292740 10.667428 26 6 0 0.257125 6.517396 11.611077 27 6 0 -0.095493 7.044559 12.840461 28 6 0 0.233007 8.368268 13.148858 29 6 0 0.915239 9.152621 12.215200 30 6 0 1.262874 8.615114 10.987766 31 6 0 -0.129872 8.918744 14.422283 32 1 0 4.461245 5.483663 0.494696 33 1 0 5.921457 8.890515 2.393942 34 1 0 0.833435 6.470115 4.665988 35 1 0 -0.580729 10.406712 4.473397 36 1 0 3.628621 8.430194 6.690202 37 1 0 0.550500 4.677662 9.371304 38 1 0 -0.004225 5.489150 11.389773 39 1 0 -0.624238 6.436074 13.564827 40 1 0 1.169591 10.178664 12.454642 41 1 0 1.791156 9.216197 10.258690 42 1 0 5.264828 8.271456 4.807229 43 1 0 5.590750 6.540339 5.033379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229221 0.000000 3 F 5.961820 5.283302 0.000000 4 O 2.845086 4.933880 4.201333 0.000000 5 H 3.742827 5.147691 4.308271 0.981423 0.000000 6 N 7.594498 7.071064 4.051919 4.794172 4.071014 7 N 5.583251 6.090756 4.038569 2.738709 1.908283 8 N 5.634079 6.222710 2.973153 2.936994 2.482604 9 N 2.563037 5.667313 5.355181 4.202371 5.167379 10 N 9.354062 11.797836 12.292412 11.747416 12.725760 11 C 6.834154 6.610766 4.506638 4.000177 3.129430 12 C 6.900788 6.810510 3.004914 4.229306 3.723961 13 C 4.674772 6.145338 2.759842 2.414664 2.475608 14 C 3.358185 4.913050 2.962711 1.379822 1.914649 15 C 3.713589 3.694848 2.420330 2.484793 2.961862 16 C 3.609520 2.337200 3.598726 2.812355 3.200846 17 C 4.722358 1.343727 3.984433 4.133235 4.414738 18 C 5.646668 2.403808 3.560238 5.049291 5.359422 19 C 5.833087 3.575944 2.341465 4.851925 5.129951 20 C 5.126790 4.059441 1.354107 3.792132 4.070792 21 C 2.870049 4.869829 3.257631 2.401662 3.216930 22 C 1.744090 5.042016 4.683795 2.908120 3.875444 23 C 1.715412 6.065273 7.077031 4.513218 5.439961 24 C 2.543862 6.208326 6.676891 4.944743 5.919674 25 C 3.990067 7.230722 7.727478 6.398917 7.376425 26 C 4.707695 8.084708 9.060942 7.371265 8.335128 27 C 6.081495 9.172581 10.102891 8.701566 9.672021 28 C 6.769286 9.493656 9.994012 9.168740 10.147323 29 C 6.299595 8.784895 8.808356 8.415627 9.384826 30 C 4.983984 7.643128 7.597546 7.032096 8.000715 31 C 8.199165 10.752492 11.250065 10.594955 11.573456 32 H 7.348288 6.913451 5.481557 4.582493 3.630790 33 H 7.407088 7.256096 2.722813 4.920359 4.568583 34 H 3.018988 2.587717 4.475007 2.443320 2.843023 35 H 6.279953 2.671055 4.491476 6.024799 6.383393 36 H 3.735305 5.613927 3.060469 3.328287 4.062845 37 H 2.445412 6.676663 8.112298 5.281769 6.153008 38 H 4.433767 8.072347 9.397435 7.233148 8.164637 39 H 6.778372 9.919155 11.115795 9.496812 10.454674 40 H 7.123290 9.275043 8.949871 9.027844 9.979262 41 H 4.916615 7.243022 6.675374 6.577025 7.518388 42 H 5.273357 6.493377 2.225708 3.351813 3.511001 43 H 4.671561 6.974388 3.801278 2.604189 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631979 6.149758 0.000000 10 N 15.705919 14.236571 13.662385 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835434 15.436853 12 C 1.320452 2.198062 1.340252 7.204706 14.605947 13 C 3.609113 2.433019 1.453472 4.887417 12.313870 14 C 4.484044 2.893497 2.443257 3.775367 11.367907 15 C 4.974073 3.807958 3.319598 3.611054 10.982761 16 C 5.599185 4.308733 4.240190 4.037014 11.148560 17 C 6.198087 5.269873 5.174637 4.841699 11.403552 18 C 6.475156 5.939030 5.545608 5.117052 11.271996 19 C 5.720293 5.425009 4.768236 5.065553 11.466691 20 C 4.817868 4.332881 3.561525 4.532446 11.479157 21 C 5.799715 4.359284 3.772981 2.408598 9.944045 22 C 7.094275 5.403926 5.045812 1.298885 8.870303 23 C 9.187034 7.245256 7.168324 2.302650 7.767993 24 C 9.313551 7.569925 7.251207 1.377489 6.861097 25 C 10.645629 8.982818 8.577721 2.458129 5.386656 26 C 11.820883 10.043166 9.749499 3.742776 4.826613 27 C 13.056426 11.343074 10.980757 4.877946 3.505863 28 C 13.239023 11.693824 11.180684 5.071967 2.591308 29 C 12.209179 10.805585 10.182839 4.218836 3.507075 30 C 10.881578 9.433929 8.844784 2.834656 4.828398 31 C 14.598764 13.098547 12.548485 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594974 16.203913 33 H 2.148073 3.227087 2.129525 7.349035 14.523694 34 H 5.898956 4.286041 4.496367 4.125125 11.235854 35 H 7.515025 7.022022 6.627660 5.553707 11.027558 36 H 6.057248 4.903722 4.051112 2.561360 9.696417 37 H 10.039071 8.014598 8.054806 3.345517 7.736194 38 H 11.859224 9.957871 9.806444 4.102644 5.627230 39 H 13.964180 12.180581 11.887451 5.843177 3.487071 40 H 12.529888 11.279825 10.551538 4.847626 3.489265 41 H 10.106940 8.806850 8.110554 2.454878 5.645765 42 H 3.933511 3.308623 2.067830 4.952373 12.116588 43 H 4.151385 2.776221 2.082903 5.064227 12.354630 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073184 3.612090 1.516165 0.000000 15 C 4.733868 4.148411 2.692116 1.562799 0.000000 16 C 5.135433 5.062741 3.899769 2.590204 1.481176 17 C 5.873306 5.756851 4.988723 3.820902 2.452508 18 C 6.446944 5.898202 5.303717 4.366319 2.817749 19 C 5.908817 4.980184 4.497922 3.874426 2.430281 20 C 4.962129 3.929156 3.172672 2.669601 1.471204 21 C 5.507349 4.805586 2.594815 1.469419 1.578238 22 C 6.626137 6.180048 3.870023 2.618386 2.688001 23 C 8.501444 8.398476 6.064271 4.790682 4.901798 24 C 8.810889 8.385425 6.021028 4.834207 4.745741 25 C 10.214053 9.657926 7.295290 6.185320 5.980039 26 C 11.294252 10.884064 8.492245 7.339923 7.191225 27 C 12.587412 12.074360 9.688761 8.585267 8.365407 28 C 12.907224 12.178743 9.850802 8.844018 8.517354 29 C 11.982256 11.103923 8.846891 7.919595 7.529588 30 C 10.617997 9.800994 7.521626 6.551889 6.203136 31 C 14.304299 13.514313 11.206628 10.236484 9.873614 32 H 1.080538 3.135850 4.464264 4.895191 5.516725 33 H 3.149724 1.079865 2.881252 4.052964 4.429361 34 H 5.197875 5.478168 4.174150 2.767360 2.220291 35 H 7.509704 6.948086 6.340769 5.367476 3.807617 36 H 5.982680 4.912566 2.752879 2.177942 2.208630 37 H 9.265397 9.315594 7.003100 5.730340 5.880437 38 H 11.218145 11.004187 8.611645 7.405235 7.360593 39 H 13.435036 13.015383 10.612767 9.482981 9.299244 40 H 12.413952 11.378526 9.215799 8.391886 7.930363 41 H 9.946795 8.985459 6.790976 5.916729 5.504244 42 H 4.147587 2.668041 1.085381 2.173689 2.899326 43 H 3.891546 3.182353 1.092924 2.117918 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762847 2.371377 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737814 4.070463 3.646713 2.647995 22 C 3.122320 4.173986 4.696513 4.618980 3.883264 23 C 4.786213 5.660607 6.399983 6.679878 6.159911 24 C 4.871942 5.629614 6.067484 6.226495 5.782658 25 C 6.121217 6.705860 6.956734 7.135476 6.839544 26 C 7.173887 7.732668 8.093626 8.394687 8.132291 27 C 8.379948 8.837819 9.065688 9.362235 9.189582 28 C 8.675993 9.047767 9.053113 9.244800 9.144807 29 C 7.835486 8.194313 8.057966 8.123257 8.022566 30 C 6.531749 6.990784 6.951203 6.992611 6.791907 31 C 10.036781 10.337380 10.259294 10.453203 10.421474 32 H 5.687606 6.360074 7.060167 6.670683 5.822043 33 H 5.510835 6.108042 5.998486 4.906508 3.911561 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305243 2.186172 1.088390 2.159199 3.324192 36 H 3.479322 4.391348 4.388030 3.711102 2.720457 37 H 5.619645 6.443293 7.270266 7.651871 7.172024 38 H 7.210847 7.831717 8.375011 8.754526 8.441057 39 H 9.229872 9.681150 9.979893 10.342297 10.178098 40 H 8.337614 8.617675 8.304285 8.276547 8.242168 41 H 5.999840 6.446858 6.264068 6.158177 5.942524 42 H 4.300109 5.231665 5.249862 4.237852 2.939464 43 H 4.683448 5.875088 6.284205 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127295 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339478 7.346275 9.049095 9.481732 10.915905 33 H 5.014360 6.460994 8.788462 8.611998 9.788729 34 H 2.959984 3.087632 4.335747 4.719746 6.058493 35 H 4.902212 5.340546 6.806793 6.389161 7.097549 36 H 1.084787 2.123879 4.473735 3.903872 4.933687 37 H 4.931775 3.482872 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725980 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929259 6.142959 5.894766 4.629056 3.402271 41 H 4.453726 3.723103 4.037300 2.672252 2.142747 42 H 2.761017 4.149893 6.478419 6.206921 7.348788 43 H 3.054078 4.067475 6.032205 6.075729 7.344309 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252100 13.650156 12.783020 11.407895 33 H 11.075736 12.195942 12.177825 11.026696 9.779164 34 H 6.969121 8.247115 8.713357 8.012062 6.689568 35 H 8.171613 9.030354 8.948801 7.984120 7.003264 36 H 6.264247 7.322205 7.297141 6.197575 4.909175 37 H 2.913293 4.249065 5.290679 5.314699 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628219 9.735047 9.742247 8.635590 7.371077 43 H 8.468423 9.671511 9.894834 8.958960 7.647870 31 32 33 34 35 31 C 0.000000 32 H 15.061733 0.000000 33 H 13.464783 4.164851 0.000000 34 H 10.104902 5.615493 6.075236 0.000000 35 H 10.069641 8.092464 6.992954 4.187331 0.000000 36 H 8.611041 6.910832 4.891508 3.968931 5.151647 37 H 6.630390 9.733331 9.761091 5.043109 7.621757 38 H 4.579740 11.774682 11.296370 6.846405 8.505941 39 H 2.672691 14.056939 13.177977 9.017501 9.920785 40 H 2.673503 13.263420 11.200770 8.633045 8.174099 41 H 4.595033 10.788733 8.889304 6.303691 6.364965 42 H 11.044050 5.197641 2.576499 4.785605 6.232279 43 H 11.248727 4.794996 3.549552 4.771997 7.304079 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628218 2.245094 0.000000 39 H 8.326091 4.696558 2.451926 0.000000 40 H 6.506362 6.336503 4.950084 4.296198 0.000000 41 H 4.090011 4.788004 4.288779 4.949116 2.476871 42 H 2.499592 7.481379 8.878853 10.711921 8.882079 43 H 3.188506 6.905888 8.533023 10.555688 9.373324 41 42 43 41 H 0.000000 42 H 6.532792 0.000000 43 H 6.992926 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029802138 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000010 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1965 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2478 1728. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 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 -0.000001075 0.000000185 -0.000000420 2 9 0.000000496 0.000001896 -0.000000441 3 9 0.000001291 -0.000000281 0.000000613 4 8 -0.000000502 -0.000000134 -0.000000353 5 1 -0.000000597 -0.000000055 -0.000000025 6 7 0.000000794 -0.000000519 0.000000437 7 7 -0.000000336 -0.000000329 0.000000139 8 7 0.000000519 -0.000000701 0.000000349 9 7 -0.000000156 -0.000000120 0.000000030 10 7 -0.000000376 -0.000000160 0.000000031 11 6 0.000000218 -0.000000165 0.000000035 12 6 0.000000714 -0.000000740 0.000000383 13 6 0.000000027 -0.000000751 0.000000283 14 6 0.000000012 -0.000000298 0.000000171 15 6 0.000000393 0.000000278 0.000000221 16 6 0.000000219 0.000000932 -0.000000191 17 6 0.000000901 0.000001143 -0.000000117 18 6 0.000001362 0.000001418 0.000000008 19 6 0.000001552 0.000000690 0.000000324 20 6 0.000001172 0.000000067 0.000000378 21 6 0.000000018 -0.000000223 0.000000033 22 6 -0.000000304 -0.000000265 -0.000000133 23 6 -0.000001201 0.000000190 -0.000000553 24 6 -0.000000662 -0.000000002 -0.000000216 25 6 -0.000000611 0.000000003 -0.000000227 26 6 -0.000001110 0.000000109 -0.000000451 27 6 -0.000001039 0.000000228 -0.000000252 28 6 -0.000000516 -0.000000126 -0.000000063 29 6 -0.000000077 -0.000000274 0.000000229 30 6 -0.000000108 -0.000000310 0.000000012 31 6 -0.000000347 -0.000000254 -0.000000370 32 1 -0.000000100 -0.000000028 -0.000000001 33 1 0.000001221 -0.000001012 0.000000750 34 1 -0.000000205 0.000000942 -0.000000356 35 1 0.000001522 0.000001561 0.000000020 36 1 0.000000336 -0.000000596 0.000000366 37 1 -0.000001605 0.000000331 -0.000000657 38 1 -0.000001514 0.000000241 -0.000000636 39 1 -0.000001351 0.000000208 -0.000000559 40 1 0.000000371 -0.000000451 0.000000252 41 1 0.000000259 -0.000000350 0.000000156 42 1 0.000000615 -0.000001016 0.000000528 43 1 -0.000000219 -0.000001262 0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000638 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 0.000000074 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 29 33 72 DE= -4.55D-13 DEPred=-1.66D-11 R= 2.74D-02 Trust test= 2.74D-02 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00064 0.00190 0.00301 0.00546 0.00805 Eigenvalues --- 0.01145 0.01301 0.01549 0.01618 0.01792 Eigenvalues --- 0.01847 0.01913 0.02016 0.02060 0.02100 Eigenvalues --- 0.02123 0.02158 0.02167 0.02190 0.02198 Eigenvalues --- 0.02229 0.02234 0.02261 0.02302 0.02330 Eigenvalues --- 0.02453 0.02555 0.02586 0.02638 0.02696 Eigenvalues --- 0.02793 0.03773 0.03944 0.05148 0.05661 Eigenvalues --- 0.05778 0.05853 0.06558 0.06650 0.07493 Eigenvalues --- 0.07859 0.08349 0.09239 0.10276 0.10904 Eigenvalues --- 0.12979 0.13155 0.15594 0.15778 0.15892 Eigenvalues --- 0.15968 0.15990 0.16001 0.16018 0.16101 Eigenvalues --- 0.16354 0.17769 0.19795 0.20537 0.20724 Eigenvalues --- 0.21970 0.22294 0.22854 0.22945 0.23461 Eigenvalues --- 0.23926 0.24277 0.24437 0.24798 0.24959 Eigenvalues --- 0.25075 0.25687 0.25840 0.26532 0.28306 Eigenvalues --- 0.28955 0.29802 0.31014 0.31795 0.32481 Eigenvalues --- 0.33133 0.34088 0.34392 0.34777 0.35024 Eigenvalues --- 0.35106 0.35306 0.35359 0.35413 0.35469 Eigenvalues --- 0.35493 0.35552 0.35643 0.35805 0.35912 Eigenvalues --- 0.36029 0.36222 0.36587 0.40146 0.42136 Eigenvalues --- 0.42759 0.43600 0.43970 0.46086 0.46265 Eigenvalues --- 0.46750 0.47893 0.48168 0.49123 0.49219 Eigenvalues --- 0.50892 0.51436 0.51578 0.52545 0.53410 Eigenvalues --- 0.53878 0.56308 0.57072 0.59000 0.60300 Eigenvalues --- 0.64714 0.67224 1.29437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.20545539D-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= 6.39237637D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 -0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00001 -0.00001 2.98243 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00001 0.00001 2.73769 R29 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55304 A2 1.87018 0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92666 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93215 A16 1.88839 -0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95975 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12809 0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 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2.09840 A44 2.18862 -0.00000 0.00000 -0.00000 -0.00000 2.18862 A45 2.02805 0.00000 0.00000 0.00000 0.00000 2.02806 A46 2.15007 0.00000 0.00000 0.00001 0.00001 2.15008 A47 1.93212 0.00000 0.00000 0.00000 0.00000 1.93212 A48 1.93849 -0.00000 0.00000 -0.00001 -0.00001 1.93848 A49 1.98904 0.00000 0.00000 0.00000 0.00000 1.98905 A50 2.19543 0.00000 0.00000 0.00000 0.00000 2.19543 A51 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A52 1.93426 0.00000 0.00000 0.00000 0.00000 1.93426 A53 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A54 2.24818 -0.00000 0.00000 -0.00000 -0.00000 2.24818 A55 1.99302 -0.00000 0.00000 -0.00000 -0.00000 1.99301 A56 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A57 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A58 2.12092 0.00000 0.00000 0.00000 0.00000 2.12093 A59 2.08830 0.00000 0.00000 -0.00000 -0.00000 2.08830 A60 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A61 2.10898 0.00000 0.00000 0.00000 0.00000 2.10898 A62 2.10098 -0.00000 0.00000 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0.00000 0.00000 -0.00001 -0.00001 3.13821 D5 -0.81039 -0.00000 0.00000 -0.00001 -0.00001 -0.81040 D6 1.74227 -0.00000 0.00000 -0.00001 -0.00001 1.74227 D7 2.96362 0.00000 0.00000 -0.00001 -0.00001 2.96361 D8 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D9 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D10 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D11 -3.12906 -0.00000 0.00000 -0.00001 -0.00001 -3.12906 D12 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D13 3.12705 0.00000 0.00000 -0.00001 -0.00001 3.12704 D14 0.00510 0.00000 0.00000 -0.00000 -0.00000 0.00509 D15 -3.13706 0.00000 0.00000 -0.00000 -0.00000 -3.13706 D16 -0.00572 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D17 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D18 -3.13027 -0.00000 0.00000 0.00001 0.00001 -3.13026 D19 0.00720 0.00000 0.00000 0.00002 0.00002 0.00722 D20 -0.87586 0.00000 0.00000 0.00003 0.00003 -0.87583 D21 -3.03020 0.00000 0.00000 0.00002 0.00002 -3.03017 D22 1.18214 0.00000 0.00000 0.00002 0.00002 1.18216 D23 2.24715 0.00000 0.00000 0.00001 0.00001 2.24716 D24 0.09281 0.00000 0.00000 0.00001 0.00001 0.09282 D25 -1.97804 0.00000 0.00000 0.00001 0.00001 -1.97803 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.12713 0.00000 0.00000 0.00000 0.00000 -3.12713 D28 0.00131 -0.00000 0.00000 -0.00001 -0.00001 0.00131 D29 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D30 1.14516 -0.00000 0.00000 -0.00000 -0.00000 1.14515 D31 -1.36189 0.00000 0.00000 -0.00001 -0.00001 -1.36190 D32 -2.66997 -0.00000 0.00000 -0.00000 -0.00000 -2.66997 D33 -3.02543 0.00000 0.00000 -0.00000 -0.00000 -3.02543 D34 0.75071 0.00000 0.00000 -0.00000 -0.00000 0.75070 D35 -0.55737 0.00000 0.00000 -0.00000 -0.00000 -0.55737 D36 -0.92898 0.00000 0.00000 -0.00000 -0.00000 -0.92898 D37 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84715 D38 1.53908 0.00000 0.00000 -0.00000 -0.00000 1.53908 D39 -0.04210 -0.00000 0.00000 -0.00001 -0.00001 -0.04211 D40 -2.56499 0.00000 0.00000 0.00001 0.00001 -2.56498 D41 2.45232 -0.00000 0.00000 -0.00000 -0.00000 2.45231 D42 -0.07057 -0.00000 0.00000 0.00001 0.00001 -0.07056 D43 0.09847 0.00000 0.00000 0.00001 0.00001 0.09848 D44 2.66863 0.00000 0.00000 -0.00000 -0.00000 2.66863 D45 -2.35732 0.00000 0.00000 0.00001 0.00001 -2.35731 D46 0.21285 0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86660 0.00000 0.00000 0.00001 0.00001 -2.86660 D48 0.28900 0.00000 0.00000 0.00000 0.00000 0.28900 D49 -0.27285 0.00000 0.00000 -0.00001 -0.00001 -0.27286 D50 2.88275 -0.00000 0.00000 -0.00001 -0.00001 2.88274 D51 2.30172 0.00000 0.00000 0.00000 0.00000 2.30172 D52 -0.82587 0.00000 0.00000 -0.00000 -0.00000 -0.82587 D53 0.05897 -0.00000 0.00000 0.00001 0.00001 0.05898 D54 3.05694 -0.00000 0.00000 -0.00000 -0.00000 3.05694 D55 -2.49213 0.00000 0.00000 0.00002 0.00002 -2.49211 D56 0.50583 -0.00000 0.00000 0.00001 0.00001 0.50584 D57 1.22440 -0.00000 0.00000 0.00001 0.00001 1.22441 D58 -2.06082 -0.00000 0.00000 0.00000 0.00000 -2.06082 D59 -0.20589 -0.00000 0.00000 0.00000 0.00000 -0.20588 D60 -2.56108 -0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 0.00000 0.00000 0.00001 0.00001 2.31623 D62 -0.03896 0.00000 0.00000 0.00001 0.00001 -0.03896 D63 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 -0.00000 -0.00000 -0.20196 D65 -0.02055 0.00000 0.00000 0.00001 0.00001 -0.02054 D66 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 D67 -2.83982 -0.00000 0.00000 0.00000 0.00000 -2.83982 D68 0.48939 0.00000 0.00000 0.00001 0.00001 0.48939 D69 0.49329 -0.00000 0.00000 0.00000 0.00000 0.49330 D70 -2.46068 -0.00000 0.00000 0.00001 0.00001 -2.46068 D71 -0.26551 0.00000 0.00000 0.00000 0.00000 -0.26550 D72 2.67513 0.00000 0.00000 -0.00000 -0.00000 2.67513 D73 2.74837 -0.00000 0.00000 -0.00002 -0.00002 2.74835 D74 -0.24435 -0.00000 0.00000 -0.00001 -0.00001 -0.24436 D75 -0.10658 -0.00000 0.00000 -0.00004 -0.00004 -0.10661 D76 3.00917 -0.00000 0.00000 -0.00004 -0.00004 3.00914 D77 1.22915 -0.00000 0.00000 -0.00003 -0.00003 1.22912 D78 -1.93828 -0.00000 0.00000 -0.00003 -0.00003 -1.93831 D79 -2.70129 0.00000 0.00000 -0.00003 -0.00003 -2.70131 D80 0.41446 -0.00000 0.00000 -0.00003 -0.00003 0.41444 D81 0.00641 0.00000 0.00000 0.00001 0.00001 0.00642 D82 -3.13551 0.00000 0.00000 -0.00000 -0.00000 -3.13551 D83 -3.14138 -0.00000 0.00000 0.00001 0.00001 -3.14137 D84 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 D85 -3.12575 0.00000 0.00000 0.00012 0.00012 -3.12563 D86 0.01590 0.00000 0.00000 0.00012 0.00012 0.01602 D87 0.01619 0.00000 0.00000 0.00013 0.00013 0.01631 D88 -3.12535 -0.00000 0.00000 0.00013 0.00013 -3.12523 D89 -3.14086 -0.00000 0.00000 0.00001 0.00001 -3.14085 D90 0.00182 -0.00000 0.00000 0.00002 0.00002 0.00183 D91 0.00068 -0.00000 0.00000 0.00001 0.00001 0.00069 D92 -3.13983 0.00000 0.00000 0.00001 0.00001 -3.13981 D93 3.14124 0.00000 0.00000 -0.00001 -0.00001 3.14123 D94 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D95 -0.00030 0.00000 0.00000 -0.00001 -0.00001 -0.00031 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00001 -0.00001 3.13993 D100 -0.00104 -0.00000 0.00000 -0.00001 -0.00001 -0.00105 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00001 -0.00001 3.14108 D104 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000413 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-4.281993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704720 5.287728 7.303559 2 9 0 -1.133235 7.890991 3.766079 3 9 0 3.822593 9.715649 3.919557 4 8 0 3.136744 5.682797 4.877079 5 1 0 3.383837 5.430001 3.961531 6 7 0 5.344295 7.383653 0.976068 7 7 0 4.519331 5.987256 2.532674 8 7 0 5.005902 7.108919 3.116866 9 7 0 2.010116 7.549705 8.469475 10 7 0 -0.422560 9.362509 15.450298 11 6 0 4.742477 6.202931 1.250448 12 6 0 5.487752 7.927047 2.170947 13 6 0 4.928913 7.269553 4.559381 14 6 0 3.522438 6.995627 5.054909 15 6 0 2.376005 8.048017 4.911721 16 6 0 1.037582 7.525834 4.551391 17 6 0 0.081570 8.356608 4.102311 18 6 0 0.274800 9.788502 4.207886 19 6 0 1.550895 10.215999 4.186945 20 6 0 2.585959 9.400619 4.372434 21 6 0 3.025107 7.624237 6.286456 22 6 0 2.275266 6.935009 7.356395 23 6 0 1.066916 5.490213 8.883067 24 6 0 1.322266 6.746506 9.352203 25 6 0 0.939912 7.292735 10.667436 26 6 0 0.257237 6.517353 11.611137 27 6 0 -0.095366 7.044513 12.840527 28 6 0 0.233036 8.368257 13.148878 29 6 0 0.915156 9.152647 12.215169 30 6 0 1.262778 8.615141 10.987730 31 6 0 -0.129828 8.918729 14.422308 32 1 0 4.461248 5.483676 0.494707 33 1 0 5.921537 8.890473 2.393992 34 1 0 0.833414 6.470138 4.665937 35 1 0 -0.580709 10.406749 4.473340 36 1 0 3.628586 8.430189 6.690210 37 1 0 0.550406 4.677690 9.371277 38 1 0 -0.004027 5.489076 11.389871 39 1 0 -0.624019 6.435999 13.564935 40 1 0 1.169433 10.178717 12.454577 41 1 0 1.790973 9.216252 10.258615 42 1 0 5.264822 8.271438 4.807260 43 1 0 5.590721 6.540316 5.033414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229219 0.000000 3 F 5.961824 5.283291 0.000000 4 O 2.845097 4.933879 4.201326 0.000000 5 H 3.742838 5.147680 4.308254 0.981423 0.000000 6 N 7.594508 7.071064 4.051903 4.794172 4.071012 7 N 5.583253 6.090730 4.038540 2.738699 1.908274 8 N 5.634088 6.222710 2.973143 2.936993 2.482604 9 N 2.563039 5.667368 5.355198 4.202374 5.167381 10 N 9.354064 11.797940 12.292437 11.747420 12.725764 11 C 6.834158 6.610744 4.506608 4.000171 3.129424 12 C 6.900800 6.810522 3.004912 4.229308 3.723961 13 C 4.674779 6.145335 2.759838 2.414662 2.475608 14 C 3.358191 4.913048 2.962708 1.379821 1.914647 15 C 3.713584 3.694849 2.420332 2.484792 2.961857 16 C 3.609519 2.337199 3.598721 2.812355 3.200838 17 C 4.722355 1.343727 3.984425 4.133234 4.414728 18 C 5.646665 2.403810 3.560236 5.049293 5.359416 19 C 5.833078 3.575940 2.341464 4.851919 5.129938 20 C 5.126787 4.059439 1.354107 3.792128 4.070781 21 C 2.870051 4.869832 3.257637 2.401665 3.216930 22 C 1.744090 5.042038 4.683806 2.908125 3.875447 23 C 1.715412 6.065308 7.077040 4.513226 5.439969 24 C 2.543864 6.208390 6.676907 4.944749 5.919680 25 C 3.990068 7.230807 7.727498 6.398922 7.376429 26 C 4.707697 8.084876 9.060975 7.371267 8.335133 27 C 6.081498 9.172748 10.102924 8.701569 9.672026 28 C 6.769288 9.493755 9.994036 9.168745 10.147328 29 C 6.299597 8.784919 8.808368 8.415633 9.384830 30 C 4.983985 7.643135 7.597555 7.032101 8.000718 31 C 8.199166 10.752595 11.250089 10.594959 11.573459 32 H 7.348286 6.913413 5.481521 4.582482 3.630779 33 H 7.407102 7.256128 2.722835 4.920363 4.568584 34 H 3.018994 2.587716 4.475000 2.443321 2.843015 35 H 6.279944 2.671057 4.491477 6.024798 6.383385 36 H 3.735307 5.613931 3.060485 3.328290 4.062847 37 H 2.445413 6.676690 8.112305 5.281780 6.153020 38 H 4.433768 8.072577 9.397475 7.233148 8.164641 39 H 6.778376 9.919369 11.115835 9.496815 10.454680 40 H 7.123291 9.275018 8.949874 9.027850 9.979265 41 H 4.916614 7.242951 6.675367 6.577031 7.518390 42 H 5.273363 6.493375 2.225710 3.351813 3.511001 43 H 4.671568 6.974385 3.801276 2.604186 2.692967 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184721 1.355050 0.000000 9 N 8.203383 6.631969 6.149753 0.000000 10 N 15.705917 14.236559 13.662373 7.611574 0.000000 11 C 1.353356 1.319248 2.091344 7.835429 15.436848 12 C 1.320452 2.198061 1.340252 7.204707 14.605941 13 C 3.609113 2.433019 1.453472 4.887402 12.313846 14 C 4.484047 2.893488 2.443259 3.775365 11.367904 15 C 4.974082 3.807945 3.319604 3.611067 10.982781 16 C 5.599190 4.308713 4.240194 4.037051 11.148613 17 C 6.198089 5.269849 5.174638 4.841746 11.403631 18 C 6.475162 5.939010 5.545613 5.117096 11.272072 19 C 5.720297 5.424987 4.768238 5.065577 11.466739 20 C 4.817870 4.332861 3.561526 4.532464 11.479186 21 C 5.799719 4.359276 3.772984 2.408596 9.944043 22 C 7.094279 5.403919 5.045813 1.298885 8.870303 23 C 9.187041 7.245254 7.168326 2.302649 7.767995 24 C 9.313555 7.569917 7.251203 1.377488 6.861098 25 C 10.645631 8.982809 8.577713 2.458129 5.386657 26 C 11.820886 10.043153 9.749483 3.742776 4.826613 27 C 13.056429 11.343062 10.980741 4.877947 3.505862 28 C 13.239023 11.693813 11.180673 5.071967 2.591308 29 C 12.209178 10.805577 10.182836 4.218836 3.507076 30 C 10.881578 9.433922 8.844783 2.834656 4.828399 31 C 14.598763 13.098535 12.548473 6.472234 1.157322 32 H 2.149742 2.100066 3.132695 8.594967 16.203908 33 H 2.148074 3.227085 2.129522 7.349039 14.523688 34 H 5.898957 4.286020 4.496368 4.125167 11.235913 35 H 7.515032 7.022002 6.627665 5.553753 11.027649 36 H 6.057254 4.903718 4.051117 2.561344 9.696399 37 H 10.039081 8.014600 8.054811 3.345515 7.736194 38 H 11.859227 9.957855 9.806421 4.102642 5.627230 39 H 13.964183 12.180566 11.887430 5.843177 3.487068 40 H 12.529885 11.279819 10.551540 4.847626 3.489267 41 H 10.106938 8.806844 8.110561 2.454877 5.645768 42 H 3.933511 3.308622 2.067830 4.952356 12.116559 43 H 4.151386 2.776230 2.082902 5.064200 12.354586 11 12 13 14 15 11 C 0.000000 12 C 2.091728 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073179 3.612096 1.516165 0.000000 15 C 4.733862 4.148427 2.692116 1.562797 0.000000 16 C 5.135420 5.062756 3.899769 2.590204 1.481178 17 C 5.873287 5.756865 4.988721 3.820901 2.452509 18 C 6.446929 5.898221 5.303717 4.366319 2.817753 19 C 5.908800 4.980200 4.497917 3.874420 2.430278 20 C 4.962113 3.929168 3.172668 2.669597 1.471205 21 C 5.507345 4.805594 2.594815 1.469420 1.578234 22 C 6.626135 6.180055 3.870019 2.618387 2.688005 23 C 8.501446 8.398482 6.064266 4.790684 4.901802 24 C 8.810888 8.385427 6.021015 4.834206 4.745753 25 C 10.214050 9.657925 7.295272 6.185318 5.980056 26 C 11.294251 10.884058 8.492209 7.339919 7.191264 27 C 12.587411 12.074354 9.688725 8.585263 8.365445 28 C 12.907220 12.178739 9.850780 8.844016 8.517372 29 C 11.982250 11.103924 8.846885 7.919595 7.529585 30 C 10.617991 9.800997 7.521624 6.551890 6.203128 31 C 14.304294 13.514307 11.206604 10.236481 9.873632 32 H 1.080538 3.135849 4.464263 4.895181 5.516710 33 H 3.149723 1.079865 2.881248 4.052973 4.429389 34 H 5.197859 5.478177 4.174150 2.767361 2.220292 35 H 7.509689 6.948105 6.340768 5.367475 3.807618 36 H 5.982679 4.912575 2.752882 2.177945 2.208629 37 H 9.265402 9.315603 7.003101 5.730344 5.880438 38 H 11.218145 11.004176 8.611596 7.405227 7.360649 39 H 13.435036 13.015373 10.612722 9.482976 9.299294 40 H 12.413944 11.378530 9.215804 8.391887 7.930345 41 H 9.946786 8.985466 6.790992 5.916731 5.504209 42 H 4.147586 2.668042 1.085381 2.173689 2.899326 43 H 3.891552 3.182349 1.092925 2.117916 3.552798 16 17 18 19 20 16 C 0.000000 17 C 1.343807 0.000000 18 C 2.412363 1.448725 0.000000 19 C 2.762843 2.371374 1.345962 0.000000 20 C 2.438096 2.726699 2.349252 1.330642 0.000000 21 C 2.640150 3.737816 4.070465 3.646708 2.647993 22 C 3.122337 4.174005 4.696530 4.618985 3.883270 23 C 4.786234 5.660632 6.400004 6.679884 6.159917 24 C 4.871980 5.629664 6.067530 6.226519 5.782675 25 C 6.121265 6.705926 6.956796 7.135512 6.839568 26 C 7.173980 7.732799 8.093753 8.394770 8.132342 27 C 8.380037 8.837948 9.065814 9.362317 9.189632 28 C 8.676045 9.047842 9.053186 9.244844 9.144834 29 C 7.835497 8.194328 8.057974 8.123255 8.022567 30 C 6.531751 6.990786 6.951198 6.992599 6.791902 31 C 10.036833 10.337457 10.259369 10.453249 10.421502 32 H 5.687581 6.360041 7.060139 6.670656 5.822020 33 H 5.510864 6.108075 5.998525 4.906547 3.911593 34 H 1.081342 2.107537 3.396086 3.843916 3.427138 35 H 3.305243 2.186174 1.088390 2.159200 3.324194 36 H 3.479326 4.391351 4.388032 3.711099 2.720458 37 H 5.619659 6.443311 7.270279 7.651872 7.172027 38 H 7.210974 7.831896 8.375184 8.754640 8.441126 39 H 9.229986 9.681315 9.980056 10.342406 10.178163 40 H 8.337597 8.617649 8.304248 8.276511 8.242149 41 H 5.999794 6.446792 6.263990 6.158109 5.942484 42 H 4.300110 5.231664 5.249862 4.237848 2.939461 43 H 4.683446 5.875085 6.284205 5.526966 4.200813 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889853 2.424515 0.000000 24 C 3.615091 2.219682 1.365124 0.000000 25 C 4.863220 3.588053 2.539525 1.474584 0.000000 26 C 6.102338 4.727547 3.025387 2.507904 1.399226 27 C 7.282120 5.975583 4.407748 3.777155 2.419864 28 C 7.445943 6.306961 5.213026 4.269806 2.795350 29 C 6.475923 5.511397 4.953722 3.761892 2.419786 30 C 5.117585 4.127296 3.772684 2.484007 1.398424 31 C 8.821645 7.723131 6.623452 5.703780 4.229335 32 H 6.339468 7.346268 9.049094 9.481728 10.915901 33 H 5.014373 6.461004 8.788469 8.612002 9.788729 34 H 2.959991 3.087655 4.335777 4.719793 6.058547 35 H 4.902211 5.340560 6.806812 6.389209 7.097619 36 H 1.084787 2.123874 4.473727 3.903858 4.933669 37 H 4.931775 3.482870 1.079503 2.208196 2.944521 38 H 6.307092 4.853331 2.725984 2.737202 2.160120 39 H 8.228262 6.870286 5.066919 4.650974 3.402261 40 H 6.929257 6.142960 5.894766 4.629056 3.402271 41 H 4.453723 3.723102 4.037296 2.672250 2.142746 42 H 2.761016 4.149889 6.478412 6.206905 7.348766 43 H 3.054075 4.067465 6.032193 6.075703 7.344274 26 27 28 29 30 26 C 0.000000 27 C 1.383339 0.000000 28 C 2.406466 1.398294 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408415 2.782855 2.406633 1.384327 0.000000 31 C 3.717406 2.452734 1.433986 2.453196 3.718581 32 H 11.929678 13.252102 13.650151 12.783010 11.407884 33 H 11.075728 12.195933 12.177821 11.026700 9.779170 34 H 6.969219 8.247210 8.713415 8.012082 6.689579 35 H 8.171762 9.030504 8.948887 7.984128 7.003255 36 H 6.264220 7.322179 7.297122 6.197566 4.909168 37 H 2.913294 4.249067 5.290679 5.314697 4.315544 38 H 1.083776 2.128880 3.382305 3.866233 3.396880 39 H 2.144891 1.083758 2.154361 3.401632 3.866607 40 H 3.866403 3.401750 2.153290 1.083878 2.145954 41 H 3.386107 3.865359 3.391148 2.144576 1.082559 42 H 8.628178 9.735006 9.742219 8.635580 7.371072 43 H 8.468355 9.671444 9.894793 8.958951 7.647868 31 32 33 34 35 31 C 0.000000 32 H 15.061728 0.000000 33 H 13.464777 4.164852 0.000000 34 H 10.104960 5.615465 6.075257 0.000000 35 H 10.069730 8.092435 6.992995 4.187331 0.000000 36 H 8.611022 6.910826 4.891521 3.968938 5.151647 37 H 6.630389 9.733334 9.761101 5.043133 7.621766 38 H 4.579740 11.774689 11.296355 6.846538 8.506143 39 H 2.672689 14.056945 13.177963 9.017619 9.920979 40 H 2.673502 13.263406 11.200778 8.633040 8.174052 41 H 4.595034 10.788716 8.889318 6.303659 6.364869 42 H 11.044021 5.197639 2.576497 4.785606 6.232278 43 H 11.248684 4.795003 3.549538 4.771996 7.304077 36 37 38 39 40 36 H 0.000000 37 H 5.544778 0.000000 38 H 6.628185 2.245098 0.000000 39 H 8.326061 4.696562 2.451929 0.000000 40 H 6.506359 6.336500 4.950084 4.296196 0.000000 41 H 4.090016 4.787998 4.288777 4.949116 2.476873 42 H 2.499594 7.481376 8.878799 10.711870 8.882082 43 H 3.188506 6.905882 8.532928 10.555602 9.373335 41 42 43 41 H 0.000000 42 H 6.532807 0.000000 43 H 6.992957 1.775990 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193371 0.0637133 0.0615752 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8017067039 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000110 0.000072 -0.000051 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3436 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2265 210. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001010 0.000000810 -0.000000374 2 9 0.000000266 0.000001804 -0.000000603 3 9 0.000001018 -0.000000180 0.000000884 4 8 -0.000001202 -0.000000253 0.000001304 5 1 -0.000000373 -0.000000313 -0.000000955 6 7 0.000000544 -0.000000836 0.000000437 7 7 0.000000363 -0.000000347 -0.000000465 8 7 -0.000000448 -0.000000368 -0.000000290 9 7 -0.000000168 -0.000000524 -0.000000526 10 7 0.000000037 -0.000000753 -0.000001372 11 6 -0.000000267 -0.000000706 0.000000136 12 6 0.000001376 -0.000000353 0.000001509 13 6 0.000000759 -0.000001126 0.000000843 14 6 0.000000521 0.000000302 -0.000000124 15 6 -0.000000203 0.000000338 -0.000000873 16 6 0.000001049 0.000000370 0.000000322 17 6 0.000000387 0.000003006 -0.000000011 18 6 0.000000757 -0.000000754 0.000000135 19 6 0.000002098 0.000001370 0.000000120 20 6 0.000001397 0.000000267 0.000000175 21 6 0.000000302 -0.000001031 0.000000867 22 6 -0.000000297 0.000000605 -0.000000425 23 6 -0.000001283 -0.000000184 0.000000250 24 6 -0.000000962 -0.000000249 -0.000000442 25 6 -0.000000875 -0.000000258 -0.000000093 26 6 -0.000001176 0.000000085 0.000000066 27 6 -0.000000788 -0.000000338 -0.000001199 28 6 -0.000000363 -0.000000152 -0.000000471 29 6 0.000000111 -0.000000614 -0.000000468 30 6 -0.000000061 0.000000485 0.000000303 31 6 -0.000000939 0.000000689 0.000001612 32 1 0.000000044 0.000000099 -0.000000158 33 1 0.000001056 -0.000000817 0.000000376 34 1 -0.000000162 0.000000927 -0.000000222 35 1 0.000001521 0.000001969 0.000000109 36 1 0.000000613 -0.000000687 -0.000000124 37 1 -0.000001622 0.000000172 -0.000000686 38 1 -0.000001634 0.000000232 -0.000000546 39 1 -0.000001538 0.000000024 -0.000000547 40 1 0.000000528 -0.000000225 0.000000257 41 1 0.000000248 -0.000000293 0.000000442 42 1 0.000000627 -0.000001184 0.000000461 43 1 -0.000000254 -0.000001011 0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003006 RMS 0.000000804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001475 RMS 0.000000276 Search for a local minimum. Step number 73 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 30 33 42 54 56 61 63 66 67 73 DE= 4.59D-11 DEPred=-4.28D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 2.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00084 0.00233 0.00331 0.00481 0.00896 Eigenvalues --- 0.01124 0.01444 0.01565 0.01597 0.01818 Eigenvalues --- 0.01867 0.01885 0.02021 0.02055 0.02116 Eigenvalues --- 0.02149 0.02165 0.02170 0.02192 0.02201 Eigenvalues --- 0.02227 0.02234 0.02263 0.02323 0.02365 Eigenvalues --- 0.02459 0.02558 0.02593 0.02645 0.02704 Eigenvalues --- 0.02836 0.03707 0.03799 0.05214 0.05645 Eigenvalues --- 0.05773 0.05914 0.06561 0.06639 0.07479 Eigenvalues --- 0.07970 0.08210 0.09145 0.09720 0.11818 Eigenvalues --- 0.12697 0.13162 0.15640 0.15794 0.15894 Eigenvalues --- 0.15970 0.15989 0.16002 0.16024 0.16102 Eigenvalues --- 0.16354 0.17731 0.19801 0.20585 0.20716 Eigenvalues --- 0.21969 0.22322 0.22874 0.22953 0.23454 Eigenvalues --- 0.23936 0.24246 0.24471 0.24820 0.24984 Eigenvalues --- 0.25091 0.25711 0.25858 0.26827 0.28287 Eigenvalues --- 0.28881 0.29880 0.31134 0.31802 0.32481 Eigenvalues --- 0.33134 0.34045 0.34410 0.34896 0.35032 Eigenvalues --- 0.35137 0.35321 0.35359 0.35455 0.35471 Eigenvalues --- 0.35496 0.35603 0.35645 0.35788 0.35915 Eigenvalues --- 0.36034 0.36219 0.36660 0.40207 0.42146 Eigenvalues --- 0.42751 0.43352 0.44108 0.46115 0.46285 Eigenvalues --- 0.46762 0.47830 0.48112 0.49066 0.49335 Eigenvalues --- 0.50881 0.51392 0.51528 0.52612 0.53536 Eigenvalues --- 0.54399 0.56450 0.57251 0.59050 0.60508 Eigenvalues --- 0.64769 0.67551 1.33143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.91215332D-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: 0.36509 0.63491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 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0.00000 2.51455 R32 2.79147 -0.00000 -0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 -0.00000 0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 -0.00000 0.00000 0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 0.00000 0.00000 -0.00000 0.00000 2.70984 R45 2.61600 -0.00000 -0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 -0.00000 -0.00000 -0.00000 2.04574 A1 1.55304 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 -0.00000 0.00000 1.87018 A3 1.79659 0.00000 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-0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-8.529602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704757 5.287725 7.303574 2 9 0 -1.133231 7.890944 3.766084 3 9 0 3.822588 9.715664 3.919590 4 8 0 3.136762 5.682797 4.877095 5 1 0 3.383849 5.429997 3.961544 6 7 0 5.344264 7.383670 0.976058 7 7 0 4.519334 5.987262 2.532671 8 7 0 5.005892 7.108933 3.116858 9 7 0 2.010117 7.549713 8.469476 10 7 0 -0.422561 9.362508 15.450300 11 6 0 4.742466 6.202939 1.250443 12 6 0 5.487723 7.927067 2.170936 13 6 0 4.928919 7.269562 4.559375 14 6 0 3.522449 6.995631 5.054915 15 6 0 2.376005 8.048013 4.911724 16 6 0 1.037589 7.525815 4.551404 17 6 0 0.081570 8.356577 4.102312 18 6 0 0.274788 9.788469 4.207868 19 6 0 1.550879 10.215987 4.186928 20 6 0 2.585948 9.400615 4.372436 21 6 0 3.025120 7.624241 6.286460 22 6 0 2.275281 6.935014 7.356401 23 6 0 1.066945 5.490209 8.883078 24 6 0 1.322273 6.746510 9.352205 25 6 0 0.939910 7.292740 10.667434 26 6 0 0.257164 6.517382 11.611103 27 6 0 -0.095440 7.044540 12.840493 28 6 0 0.233032 8.368259 13.148877 29 6 0 0.915221 9.152626 12.215200 30 6 0 1.262843 8.615124 10.987760 31 6 0 -0.129831 8.918729 14.422309 32 1 0 4.461244 5.483680 0.494704 33 1 0 5.921491 8.890503 2.393974 34 1 0 0.833427 6.470120 4.665968 35 1 0 -0.580729 10.406715 4.473305 36 1 0 3.628596 8.430200 6.690205 37 1 0 0.550451 4.677678 9.371293 38 1 0 -0.004160 5.489126 11.389810 39 1 0 -0.624150 6.436043 13.564875 40 1 0 1.169552 10.178677 12.454633 41 1 0 1.791092 9.216218 10.258671 42 1 0 5.264826 8.271447 4.807252 43 1 0 5.590736 6.540327 5.033399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229221 0.000000 3 F 5.961811 5.283305 0.000000 4 O 2.845087 4.933873 4.201332 0.000000 5 H 3.742826 5.147666 4.308270 0.981423 0.000000 6 N 7.594501 7.071033 4.051922 4.794176 4.071019 7 N 5.583252 6.090715 4.038562 2.738709 1.908285 8 N 5.634082 6.222689 2.973152 2.936996 2.482609 9 N 2.563037 5.667359 5.355171 4.202369 5.167377 10 N 9.354062 11.797942 12.292407 11.747413 12.725757 11 C 6.834156 6.610720 4.506634 4.000179 3.129433 12 C 6.900792 6.810494 3.004919 4.229310 3.723967 13 C 4.674775 6.145330 2.759838 2.414663 2.475610 14 C 3.358186 4.913047 2.962706 1.379822 1.914648 15 C 3.713584 3.694847 2.420329 2.484793 2.961857 16 C 3.609515 2.337200 3.598729 2.812352 3.200832 17 C 4.722358 1.343727 3.984435 4.133230 4.414718 18 C 5.646672 2.403808 3.560238 5.049288 5.359405 19 C 5.833089 3.575945 2.341464 4.851924 5.129939 20 C 5.126786 4.059441 1.354107 3.792130 4.070785 21 C 2.870049 4.869836 3.257619 2.401662 3.216928 22 C 1.744089 5.042036 4.683785 2.908119 3.875442 23 C 1.715412 6.065305 7.077023 4.513218 5.439960 24 C 2.543862 6.208379 6.676882 4.944741 5.919672 25 C 3.990067 7.230795 7.727470 6.398915 7.376422 26 C 4.707695 8.084812 9.060940 7.371261 8.335125 27 C 6.081495 9.172693 10.102889 8.701562 9.672018 28 C 6.769286 9.493751 9.994006 9.168737 10.147321 29 C 6.299595 8.784962 8.808345 8.415626 9.384824 30 C 4.983984 7.643180 7.597534 7.032094 8.000713 31 C 8.199164 10.752594 11.250059 10.594952 11.573452 32 H 7.348288 6.913393 5.481552 4.582494 3.630792 33 H 7.407093 7.256095 2.722827 4.920364 4.568589 34 H 3.018980 2.587716 4.475011 2.443319 2.843012 35 H 6.279962 2.671053 4.491476 6.024798 6.383377 36 H 3.735307 5.613935 3.060451 3.328286 4.062844 37 H 2.445412 6.676692 8.112290 5.281769 6.153008 38 H 4.433767 8.072467 9.397437 7.233143 8.164633 39 H 6.778372 9.919284 11.115796 9.496808 10.454671 40 H 7.123290 9.275096 8.949857 9.027843 9.979260 41 H 4.916615 7.243044 6.675355 6.577025 7.518387 42 H 5.273359 6.493377 2.225703 3.351812 3.511003 43 H 4.671566 6.974380 3.801273 2.604184 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631974 6.149754 0.000000 10 N 15.705914 14.236563 13.662374 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835430 15.436848 12 C 1.320452 2.198062 1.340252 7.204703 14.605939 13 C 3.609113 2.433019 1.453472 4.887411 12.313854 14 C 4.484045 2.893493 2.443257 3.775366 11.367904 15 C 4.974071 3.807945 3.319596 3.611063 10.982779 16 C 5.599174 4.308710 4.240182 4.037037 11.148605 17 C 6.198061 5.269837 5.174619 4.841740 11.403634 18 C 6.475125 5.938993 5.545590 5.117098 11.272089 19 C 5.720269 5.424980 4.768223 5.065583 11.466753 20 C 4.817858 4.332863 3.561519 4.532456 11.479183 21 C 5.799713 4.359278 3.772980 2.408598 9.944045 22 C 7.094274 5.403923 5.045811 1.298885 8.870302 23 C 9.187035 7.245255 7.168324 2.302650 7.767993 24 C 9.313551 7.569921 7.251203 1.377489 6.861097 25 C 10.645627 8.982813 8.577715 2.458129 5.386656 26 C 11.820881 10.043160 9.749490 3.742776 4.826613 27 C 13.056424 11.343067 10.980747 4.877946 3.505862 28 C 13.239020 11.693817 11.180675 5.071967 2.591308 29 C 12.209175 10.805579 10.182834 4.218836 3.507075 30 C 10.881574 9.433924 8.844780 2.834656 4.828398 31 C 14.598760 13.098539 12.548476 6.472233 1.157322 32 H 2.149741 2.100067 3.132696 8.594970 16.203910 33 H 2.148074 3.227087 2.129524 7.349034 14.523685 34 H 5.898954 4.286026 4.496364 4.125142 11.235890 35 H 7.514990 7.021985 6.627643 5.553766 11.027683 36 H 6.057245 4.903717 4.051110 2.561355 9.696408 37 H 10.039074 8.014598 8.054806 3.345516 7.736194 38 H 11.859223 9.957864 9.806433 4.102643 5.627230 39 H 13.964178 12.180573 11.887439 5.843176 3.487070 40 H 12.529883 11.279820 10.551534 4.847626 3.489266 41 H 10.106936 8.806846 8.110553 2.454879 5.645766 42 H 3.933511 3.308622 2.067830 4.952365 12.116569 43 H 4.151385 2.776225 2.082903 5.064219 12.354604 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073181 3.612092 1.516165 0.000000 15 C 4.733858 4.148414 2.692119 1.562801 0.000000 16 C 5.135412 5.062739 3.899767 2.590203 1.481175 17 C 5.873267 5.756838 4.988718 3.820900 2.452508 18 C 6.446901 5.898187 5.303715 4.366319 2.817750 19 C 5.908783 4.980172 4.497921 3.874427 2.430283 20 C 4.962110 3.929153 3.172672 2.669600 1.471204 21 C 5.507344 4.805586 2.594816 1.469419 1.578237 22 C 6.626134 6.180049 3.870022 2.618385 2.688003 23 C 8.501444 8.398477 6.064268 4.790682 4.901801 24 C 8.810887 8.385423 6.021021 4.834205 4.745749 25 C 10.214050 9.657922 7.295281 6.185318 5.980051 26 C 11.294250 10.884058 8.492228 7.339920 7.191245 27 C 12.587410 12.074354 9.688743 8.585263 8.365428 28 C 12.907220 12.178737 9.850789 8.844015 8.517369 29 C 11.982252 11.103919 8.846884 7.919593 7.529597 30 C 10.617992 9.800991 7.521622 6.551888 6.203141 31 C 14.304295 13.514306 11.206613 10.236481 9.873631 32 H 1.080538 3.135850 4.464263 4.895187 5.516710 33 H 3.149723 1.079865 2.881251 4.052968 4.429371 34 H 5.197863 5.478170 4.174150 2.767360 2.220291 35 H 7.509659 6.948069 6.340769 5.367480 3.807619 36 H 5.982675 4.912564 2.752881 2.177941 2.208629 37 H 9.265399 9.315596 7.003099 5.730340 5.880438 38 H 11.218144 11.004180 8.611624 7.405230 7.360617 39 H 13.435034 13.015375 10.612745 9.482977 9.299268 40 H 12.413947 11.378522 9.215796 8.391885 7.930368 41 H 9.946789 8.985458 6.790979 5.916729 5.504241 42 H 4.147587 2.668042 1.085381 2.173689 2.899332 43 H 3.891548 3.182351 1.092924 2.117917 3.552804 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349249 1.330643 0.000000 21 C 2.640149 3.737821 4.070474 3.646720 2.647993 22 C 3.122329 4.174004 4.696535 4.618994 3.883266 23 C 4.786225 5.660632 6.400011 6.679895 6.159914 24 C 4.871966 5.629657 6.067532 6.226525 5.782668 25 C 6.121249 6.705918 6.956798 7.135518 6.839560 26 C 7.173936 7.732750 8.093714 8.394746 8.132317 27 C 8.379999 8.837906 9.065783 9.362299 9.189610 28 C 8.676034 9.047841 9.053197 9.244855 9.144829 29 C 7.835513 8.194365 8.058028 8.123297 8.022579 30 C 6.531770 6.990826 6.951253 6.992642 6.791916 31 C 10.036825 10.337458 10.259384 10.453262 10.421498 32 H 5.687578 6.360025 7.060115 6.670643 5.822021 33 H 5.510842 6.108042 5.998485 4.906510 3.911570 34 H 1.081342 2.107538 3.396083 3.843922 3.427141 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479324 4.391355 4.388043 3.711110 2.720455 37 H 5.619654 6.443315 7.270290 7.651886 7.172026 38 H 7.210904 7.831810 8.375109 8.754591 8.441087 39 H 9.229932 9.681249 9.980001 10.342370 10.178131 40 H 8.337633 8.617715 8.304335 8.276578 8.242176 41 H 5.999843 6.446875 6.264093 6.158190 5.942521 42 H 4.300112 5.231667 5.249867 4.237858 2.939469 43 H 4.683445 5.875083 6.284205 5.526973 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282121 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339471 7.346271 9.049096 9.481730 10.915903 33 H 5.014363 6.460996 8.788463 8.611997 9.788725 34 H 2.959984 3.087637 4.335755 4.719765 6.058518 35 H 4.902228 5.340575 6.806831 6.389223 7.097634 36 H 1.084787 2.123878 4.473734 3.903868 4.933680 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228262 6.870285 5.066915 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402270 41 H 4.453726 3.723104 4.037299 2.672252 2.142747 42 H 2.761018 4.149891 6.478414 6.206912 7.348775 43 H 3.054082 4.067475 6.032202 6.075720 7.344294 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929676 13.252100 13.650153 12.783015 11.407890 33 H 11.075729 12.195934 12.177818 11.026692 9.779162 34 H 6.969162 8.247158 8.713390 8.012081 6.689581 35 H 8.171727 9.030479 8.948913 7.984206 7.003333 36 H 6.264237 7.322195 7.297133 6.197570 4.909172 37 H 2.913293 4.249066 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628199 9.735025 9.742229 8.635580 7.371070 43 H 8.468395 9.671481 9.894812 8.958951 7.647866 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464774 4.164851 0.000000 34 H 10.104937 5.615475 6.075245 0.000000 35 H 10.069761 8.092406 6.992953 4.187331 0.000000 36 H 8.611032 6.910826 4.891508 3.968931 5.151667 37 H 6.630389 9.733333 9.761093 5.043114 7.621792 38 H 4.579740 11.774685 11.296361 6.846456 8.506065 39 H 2.672691 14.056941 13.177967 9.017552 9.920925 40 H 2.673502 13.263413 11.200767 8.633057 8.174171 41 H 4.595033 10.788726 8.889305 6.303690 6.365003 42 H 11.044031 5.197640 2.576500 4.785608 6.232287 43 H 11.248703 4.794999 3.549548 4.771993 7.304083 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628206 2.245095 0.000000 39 H 8.326079 4.696559 2.451927 0.000000 40 H 6.506359 6.336502 4.950084 4.296197 0.000000 41 H 4.090012 4.788003 4.288778 4.949116 2.476871 42 H 2.499592 7.481375 8.878829 10.711895 8.882073 43 H 3.188513 6.905885 8.532986 10.555650 9.373322 41 42 43 41 H 0.000000 42 H 6.532793 0.000000 43 H 6.992935 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193380 0.0637133 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8023524109 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000065 -0.000041 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1745. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1745. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3279 2680. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001083 0.000000170 -0.000000344 2 9 0.000000521 0.000001945 -0.000000350 3 9 0.000001318 -0.000000318 0.000000530 4 8 -0.000000597 -0.000000060 -0.000000244 5 1 -0.000000516 -0.000000107 -0.000000117 6 7 0.000000721 -0.000000428 0.000000506 7 7 -0.000000117 -0.000000424 0.000000042 8 7 0.000000351 -0.000000595 0.000000259 9 7 -0.000000144 -0.000000217 -0.000000055 10 7 -0.000000397 -0.000000165 -0.000000058 11 6 0.000000155 -0.000000345 0.000000102 12 6 0.000000794 -0.000000683 0.000000432 13 6 0.000000114 -0.000000762 0.000000367 14 6 -0.000000198 -0.000000417 0.000000053 15 6 0.000000698 0.000000301 0.000000051 16 6 0.000000192 0.000000857 -0.000000197 17 6 0.000000825 0.000001153 -0.000000194 18 6 0.000001349 0.000001429 0.000000068 19 6 0.000001397 0.000000630 0.000000333 20 6 0.000001209 0.000000159 0.000000393 21 6 -0.000000015 -0.000000202 0.000000203 22 6 -0.000000151 -0.000000084 -0.000000095 23 6 -0.000001135 0.000000147 -0.000000436 24 6 -0.000000795 -0.000000017 -0.000000223 25 6 -0.000000617 -0.000000062 -0.000000223 26 6 -0.000001068 0.000000102 -0.000000462 27 6 -0.000001080 -0.000000016 -0.000000417 28 6 -0.000000492 -0.000000155 -0.000000211 29 6 0.000000048 -0.000000224 -0.000000018 30 6 -0.000000091 -0.000000243 0.000000013 31 6 -0.000000447 -0.000000094 0.000000074 32 1 -0.000000085 -0.000000009 -0.000000031 33 1 0.000001157 -0.000000987 0.000000704 34 1 -0.000000175 0.000000975 -0.000000397 35 1 0.000001556 0.000001563 0.000000107 36 1 0.000000348 -0.000000634 0.000000359 37 1 -0.000001635 0.000000333 -0.000000667 38 1 -0.000001525 0.000000262 -0.000000602 39 1 -0.000001401 0.000000184 -0.000000527 40 1 0.000000372 -0.000000387 0.000000271 41 1 0.000000243 -0.000000348 0.000000207 42 1 0.000000648 -0.000001000 0.000000504 43 1 -0.000000252 -0.000001225 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000041 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 29 33 74 DE= -4.46D-11 DEPred=-8.53D-11 R= 5.22D-01 Trust test= 5.22D-01 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00065 0.00241 0.00250 0.00512 0.00844 Eigenvalues --- 0.01202 0.01479 0.01561 0.01614 0.01816 Eigenvalues --- 0.01870 0.01878 0.02013 0.02047 0.02118 Eigenvalues --- 0.02137 0.02159 0.02170 0.02193 0.02205 Eigenvalues --- 0.02226 0.02234 0.02256 0.02314 0.02382 Eigenvalues --- 0.02458 0.02563 0.02592 0.02620 0.02710 Eigenvalues --- 0.02838 0.03714 0.03794 0.05243 0.05643 Eigenvalues --- 0.05762 0.05895 0.06600 0.06687 0.07467 Eigenvalues --- 0.07929 0.08321 0.09225 0.10195 0.12020 Eigenvalues --- 0.12929 0.13017 0.15619 0.15766 0.15884 Eigenvalues --- 0.15967 0.15990 0.16001 0.16023 0.16093 Eigenvalues --- 0.16332 0.17750 0.19802 0.20540 0.20740 Eigenvalues --- 0.21972 0.22327 0.22869 0.22952 0.23469 Eigenvalues --- 0.23930 0.24282 0.24413 0.24796 0.24964 Eigenvalues --- 0.25076 0.25738 0.25859 0.26489 0.28376 Eigenvalues --- 0.28920 0.29867 0.31044 0.31849 0.32468 Eigenvalues --- 0.33114 0.34043 0.34399 0.34841 0.35019 Eigenvalues --- 0.35110 0.35308 0.35361 0.35430 0.35470 Eigenvalues --- 0.35498 0.35620 0.35640 0.35798 0.35919 Eigenvalues --- 0.36050 0.36222 0.36695 0.40315 0.42151 Eigenvalues --- 0.42757 0.43489 0.44356 0.46122 0.46276 Eigenvalues --- 0.46770 0.47917 0.48163 0.48994 0.49279 Eigenvalues --- 0.50926 0.51513 0.51574 0.52640 0.53468 Eigenvalues --- 0.54043 0.56339 0.57251 0.59031 0.60434 Eigenvalues --- 0.64738 0.67529 1.29760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.56086539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79040 0.20960 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 0.00000 2.53271 R12 2.74666 0.00000 -0.00000 0.00000 0.00000 2.74666 R13 2.45454 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0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.120337D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704773 5.287719 7.303577 2 9 0 -1.133234 7.890964 3.766117 3 9 0 3.822593 9.715660 3.919584 4 8 0 3.136760 5.682795 4.877089 5 1 0 3.383845 5.429996 3.961538 6 7 0 5.344257 7.383666 0.976049 7 7 0 4.519328 5.987258 2.532663 8 7 0 5.005889 7.108928 3.116850 9 7 0 2.010127 7.549708 8.469477 10 7 0 -0.422595 9.362518 15.450282 11 6 0 4.742457 6.202936 1.250435 12 6 0 5.487720 7.927062 2.170926 13 6 0 4.928921 7.269556 4.559367 14 6 0 3.522452 6.995628 5.054911 15 6 0 2.376012 8.048014 4.911729 16 6 0 1.037591 7.525823 4.551415 17 6 0 0.081571 8.356590 4.102336 18 6 0 0.274796 9.788482 4.207899 19 6 0 1.550889 10.215994 4.186949 20 6 0 2.585956 9.400617 4.372444 21 6 0 3.025131 7.624235 6.286461 22 6 0 2.275294 6.935008 7.356403 23 6 0 1.066957 5.490204 8.883080 24 6 0 1.322282 6.746505 9.352206 25 6 0 0.939914 7.292738 10.667432 26 6 0 0.257180 6.517375 11.611107 27 6 0 -0.095433 7.044536 12.840493 28 6 0 0.233017 8.368263 13.148867 29 6 0 0.915194 9.152635 12.215185 30 6 0 1.262824 8.615129 10.987749 31 6 0 -0.129857 8.918737 14.422295 32 1 0 4.461231 5.483678 0.494695 33 1 0 5.921492 8.890495 2.393964 34 1 0 0.833427 6.470127 4.665975 35 1 0 -0.580715 10.406729 4.473349 36 1 0 3.628611 8.430191 6.690206 37 1 0 0.550462 4.677674 9.371295 38 1 0 -0.004126 5.489113 11.389821 39 1 0 -0.624133 6.436036 13.564879 40 1 0 1.169507 10.178691 12.454610 41 1 0 1.791064 9.216227 10.258655 42 1 0 5.264832 8.271440 4.807244 43 1 0 5.590737 6.540319 5.033388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229225 0.000000 3 F 5.961815 5.283303 0.000000 4 O 2.845087 4.933875 4.201331 0.000000 5 H 3.742827 5.147675 4.308268 0.981423 0.000000 6 N 7.594502 7.071049 4.051920 4.794175 4.071018 7 N 5.583252 6.090728 4.038561 2.738708 1.908284 8 N 5.634081 6.222698 2.973151 2.936995 2.482607 9 N 2.563037 5.667342 5.355176 4.202370 5.167378 10 N 9.354062 11.797889 12.292409 11.747415 12.725759 11 C 6.834156 6.610737 4.506633 4.000179 3.129432 12 C 6.900792 6.810505 3.004919 4.229310 3.723965 13 C 4.674773 6.145333 2.759839 2.414663 2.475609 14 C 3.358186 4.913047 2.962706 1.379822 1.914648 15 C 3.713587 3.694848 2.420329 2.484793 2.961858 16 C 3.609520 2.337200 3.598727 2.812352 3.200836 17 C 4.722362 1.343727 3.984434 4.133231 4.414724 18 C 5.646674 2.403808 3.560238 5.049289 5.359410 19 C 5.833090 3.575944 2.341465 4.851924 5.129942 20 C 5.126789 4.059441 1.354107 3.792130 4.070786 21 C 2.870049 4.869834 3.257624 2.401662 3.216929 22 C 1.744090 5.042031 4.683790 2.908120 3.875443 23 C 1.715412 6.065295 7.077027 4.513218 5.439960 24 C 2.543862 6.208360 6.676886 4.944742 5.919673 25 C 3.990067 7.230765 7.727474 6.398916 7.376423 26 C 4.707695 8.084792 9.060945 7.371262 8.335126 27 C 6.081495 9.172664 10.102893 8.701563 9.672019 28 C 6.769286 9.493706 9.994009 9.168739 10.147322 29 C 6.299595 8.784908 8.808346 8.415628 9.384826 30 C 4.983984 7.643133 7.597535 7.032096 8.000715 31 C 8.199164 10.752544 11.250062 10.594954 11.573454 32 H 7.348288 6.913412 5.481550 4.582493 3.630791 33 H 7.407093 7.256102 2.722827 4.920364 4.568588 34 H 3.018987 2.587717 4.475008 2.443319 2.843015 35 H 6.279962 2.671054 4.491476 6.024797 6.383382 36 H 3.735306 5.613932 3.060458 3.328287 4.062845 37 H 2.445413 6.676682 8.112293 5.281770 6.153008 38 H 4.433766 8.072462 9.397442 7.233143 8.164633 39 H 6.778372 9.919260 11.115800 9.496809 10.454671 40 H 7.123290 9.275032 8.949857 9.027845 9.979262 41 H 4.916616 7.242989 6.675355 6.577028 7.518389 42 H 5.273357 6.493378 2.225706 3.351813 3.511002 43 H 4.671561 6.974382 3.801274 2.604185 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631975 6.149756 0.000000 10 N 15.705918 14.236567 13.662381 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204706 14.605945 13 C 3.609113 2.433020 1.453472 4.887413 12.313864 14 C 4.484046 2.893494 2.443257 3.775366 11.367906 15 C 4.974074 3.807948 3.319598 3.611060 10.982769 16 C 5.599181 4.308716 4.240186 4.037029 11.148582 17 C 6.198074 5.269848 5.174626 4.841725 11.403593 18 C 6.475140 5.939004 5.545597 5.117082 11.272043 19 C 5.720280 5.424988 4.768228 5.065572 11.466722 20 C 4.817864 4.332867 3.561521 4.532452 11.479169 21 C 5.799716 4.359280 3.772981 2.408598 9.944046 22 C 7.094276 5.403923 5.045812 1.298885 8.870303 23 C 9.187036 7.245255 7.168324 2.302650 7.767993 24 C 9.313552 7.569922 7.251205 1.377489 6.861097 25 C 10.645629 8.982814 8.577718 2.458129 5.386656 26 C 11.820883 10.043160 9.749491 3.742776 4.826613 27 C 13.056426 11.343068 10.980750 4.877946 3.505863 28 C 13.239023 11.693821 11.180681 5.071967 2.591308 29 C 12.209178 10.805583 10.182840 4.218837 3.507076 30 C 10.881578 9.433928 8.844786 2.834656 4.828398 31 C 14.598764 13.098543 12.548482 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203911 33 H 2.148074 3.227087 2.129524 7.349036 14.523693 34 H 5.898957 4.286029 4.496365 4.125136 11.235871 35 H 7.515006 7.021996 6.627650 5.553744 11.027622 36 H 6.057247 4.903719 4.051112 2.561356 9.696413 37 H 10.039075 8.014598 8.054807 3.345517 7.736194 38 H 11.859224 9.957863 9.806432 4.102643 5.627230 39 H 13.964180 12.180573 11.887441 5.843177 3.487070 40 H 12.529887 11.279825 10.551543 4.847626 3.489266 41 H 10.106940 8.806851 8.110561 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952368 12.116581 43 H 4.151384 2.776224 2.082903 5.064221 12.354620 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612093 1.516165 0.000000 15 C 4.733862 4.148416 2.692118 1.562799 0.000000 16 C 5.135420 5.062743 3.899767 2.590203 1.481175 17 C 5.873281 5.756847 4.988719 3.820900 2.452508 18 C 6.446917 5.898197 5.303715 4.366318 2.817750 19 C 5.908795 4.980180 4.497921 3.874426 2.430282 20 C 4.962117 3.929157 3.172672 2.669599 1.471204 21 C 5.507347 4.805588 2.594816 1.469419 1.578237 22 C 6.626136 6.180050 3.870022 2.618386 2.688003 23 C 8.501445 8.398478 6.064269 4.790682 4.901801 24 C 8.810888 8.385425 6.021024 4.834206 4.745746 25 C 10.214052 9.657925 7.295285 6.185319 5.980046 26 C 11.294251 10.884060 8.492230 7.339920 7.191243 27 C 12.587411 12.074357 9.688747 8.585264 8.365423 28 C 12.907222 12.178742 9.850796 8.844017 8.517361 29 C 11.982254 11.103925 8.846894 7.919596 7.529585 30 C 10.617995 9.800997 7.521631 6.551890 6.203131 31 C 14.304297 13.514312 11.206622 10.236483 9.873622 32 H 1.080538 3.135850 4.464264 4.895188 5.516714 33 H 3.149724 1.079865 2.881251 4.052968 4.429372 34 H 5.197867 5.478172 4.174150 2.767360 2.220291 35 H 7.509675 6.948080 6.340769 5.367477 3.807618 36 H 5.982677 4.912567 2.752881 2.177942 2.208630 37 H 9.265399 9.315597 7.003100 5.730340 5.880438 38 H 11.218144 11.004181 8.611622 7.405230 7.360619 39 H 13.435035 13.015378 10.612747 9.482977 9.299266 40 H 12.413950 11.378530 9.215809 8.391888 7.930353 41 H 9.946793 8.985464 6.790991 5.916732 5.504227 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891548 3.182351 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640149 3.737819 4.070470 3.646718 2.647994 22 C 3.122327 4.173999 4.696529 4.618990 3.883266 23 C 4.786223 5.660625 6.400003 6.679890 6.159913 24 C 4.871958 5.629642 6.067515 6.226515 5.782665 25 C 6.121236 6.705895 6.956773 7.135501 6.839554 26 C 7.173928 7.732735 8.093697 8.394735 8.132314 27 C 8.379987 8.837884 9.065759 9.362283 9.189604 28 C 8.676014 9.047806 9.053158 9.244829 9.144818 29 C 7.835487 8.194323 8.057980 8.123263 8.022564 30 C 6.531746 6.990788 6.951210 6.992612 6.791902 31 C 10.036803 10.337420 10.259341 10.453233 10.421486 32 H 5.687587 6.360041 7.060132 6.670655 5.822027 33 H 5.510845 6.108049 5.998492 4.906517 3.911573 34 H 1.081342 2.107538 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479324 4.391353 4.388038 3.711107 2.720455 37 H 5.619651 6.443307 7.270282 7.651881 7.172025 38 H 7.210905 7.831808 8.375104 8.754589 8.441089 39 H 9.229923 9.681232 9.979982 10.342358 10.178127 40 H 8.337602 8.617664 8.304277 8.276537 8.242157 41 H 5.999814 6.446829 6.264039 6.158151 5.942503 42 H 4.300112 5.231667 5.249866 4.237856 2.939468 43 H 4.683445 5.875084 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346272 9.049096 9.481731 10.915904 33 H 5.014365 6.460997 8.788465 8.612000 9.788729 34 H 2.959985 3.087637 4.335754 4.719759 6.058508 35 H 4.902222 5.340566 6.806819 6.389201 7.097600 36 H 1.084787 2.123878 4.473734 3.903869 4.933683 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307093 4.853332 2.725981 2.737202 2.160120 39 H 8.228262 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453727 3.723104 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478416 6.206916 7.348781 43 H 3.054079 4.067473 6.032201 6.075722 7.344300 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929676 13.252101 13.650154 12.783016 11.407891 33 H 11.075732 12.195938 12.177825 11.026700 9.779169 34 H 6.969157 8.247149 8.713374 8.012060 6.689562 35 H 8.171703 9.030445 8.948862 7.984142 7.003276 36 H 6.264238 7.322197 7.297137 6.197576 4.909178 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628202 9.735031 9.742239 8.635592 7.371081 43 H 8.468396 9.671486 9.894824 8.958968 7.647880 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464782 4.164852 0.000000 34 H 10.104919 5.615480 6.075246 0.000000 35 H 10.069703 8.092425 6.992961 4.187331 0.000000 36 H 8.611037 6.910828 4.891510 3.968932 5.151659 37 H 6.630389 9.733333 9.761095 5.043114 7.621779 38 H 4.579740 11.774685 11.296362 6.846459 8.506056 39 H 2.672691 14.056942 13.177970 9.017546 9.920898 40 H 2.673503 13.263414 11.200777 8.633032 8.174094 41 H 4.595034 10.788727 8.889314 6.303666 6.364935 42 H 11.044042 5.197641 2.576500 4.785608 6.232285 43 H 11.248717 4.794998 3.549548 4.771993 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628205 2.245095 0.000000 39 H 8.326080 4.696558 2.451927 0.000000 40 H 6.506366 6.336501 4.950084 4.296198 0.000000 41 H 4.090020 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481377 8.878828 10.711899 8.882089 43 H 3.188510 6.905885 8.532981 10.555653 9.373343 41 42 43 41 H 0.000000 42 H 6.532808 0.000000 43 H 6.992955 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193385 0.0637134 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8025741734 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000002 0.000003 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2615 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2581 1364. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001048 0.000000163 -0.000000455 2 9 0.000000522 0.000001908 -0.000000443 3 9 0.000001375 -0.000000212 0.000000572 4 8 -0.000000565 -0.000000085 -0.000000143 5 1 -0.000000538 -0.000000095 -0.000000181 6 7 0.000000685 -0.000000511 0.000000345 7 7 -0.000000072 -0.000000347 0.000000097 8 7 0.000000286 -0.000000649 0.000000336 9 7 -0.000000269 -0.000000157 -0.000000090 10 7 -0.000000322 -0.000000222 -0.000000108 11 6 0.000000166 -0.000000218 0.000000099 12 6 0.000000747 -0.000000767 0.000000550 13 6 0.000000190 -0.000000869 0.000000307 14 6 0.000000064 -0.000000345 0.000000090 15 6 0.000000364 0.000000210 0.000000134 16 6 0.000000277 0.000000858 -0.000000139 17 6 0.000000797 0.000001416 -0.000000079 18 6 0.000001324 0.000001180 0.000000093 19 6 0.000001498 0.000000700 0.000000307 20 6 0.000001098 0.000000191 0.000000300 21 6 0.000000068 -0.000000325 0.000000129 22 6 -0.000000374 -0.000000131 -0.000000070 23 6 -0.000001192 0.000000167 -0.000000486 24 6 -0.000000657 0.000000005 -0.000000245 25 6 -0.000000641 -0.000000026 -0.000000206 26 6 -0.000001173 0.000000124 -0.000000374 27 6 -0.000001012 0.000000240 -0.000000359 28 6 -0.000000509 -0.000000088 -0.000000050 29 6 -0.000000075 -0.000000369 0.000000219 30 6 -0.000000064 -0.000000210 0.000000090 31 6 -0.000000393 -0.000000212 -0.000000298 32 1 -0.000000043 -0.000000018 -0.000000010 33 1 0.000001168 -0.000000934 0.000000696 34 1 -0.000000193 0.000000935 -0.000000334 35 1 0.000001571 0.000001592 0.000000021 36 1 0.000000407 -0.000000587 0.000000308 37 1 -0.000001597 0.000000307 -0.000000660 38 1 -0.000001571 0.000000265 -0.000000649 39 1 -0.000001417 0.000000213 -0.000000593 40 1 0.000000436 -0.000000466 0.000000266 41 1 0.000000305 -0.000000365 0.000000196 42 1 0.000000565 -0.000001047 0.000000524 43 1 -0.000000189 -0.000001217 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000061 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 29 33 75 DE= 7.73D-12 DEPred=-7.12D-12 R=-1.09D+00 Trust test=-1.09D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00168 0.00220 0.00449 0.00461 0.00872 Eigenvalues --- 0.01216 0.01470 0.01536 0.01616 0.01829 Eigenvalues --- 0.01858 0.01886 0.01991 0.02050 0.02109 Eigenvalues --- 0.02119 0.02161 0.02170 0.02191 0.02203 Eigenvalues --- 0.02226 0.02234 0.02264 0.02345 0.02409 Eigenvalues --- 0.02480 0.02566 0.02583 0.02627 0.02713 Eigenvalues --- 0.02797 0.03613 0.03854 0.05258 0.05656 Eigenvalues --- 0.05777 0.05904 0.06609 0.06727 0.07459 Eigenvalues --- 0.07921 0.08325 0.09223 0.10194 0.11921 Eigenvalues --- 0.12962 0.13031 0.15616 0.15769 0.15891 Eigenvalues --- 0.15964 0.15989 0.16001 0.16020 0.16094 Eigenvalues --- 0.16381 0.17726 0.19661 0.20579 0.20682 Eigenvalues --- 0.21975 0.22322 0.22848 0.22951 0.23476 Eigenvalues --- 0.23930 0.24282 0.24482 0.24765 0.24985 Eigenvalues --- 0.25146 0.25779 0.25863 0.26741 0.28323 Eigenvalues --- 0.28951 0.29853 0.31284 0.31901 0.32425 Eigenvalues --- 0.33102 0.34095 0.34395 0.34834 0.35009 Eigenvalues --- 0.35100 0.35299 0.35358 0.35419 0.35468 Eigenvalues --- 0.35494 0.35588 0.35639 0.35796 0.35901 Eigenvalues --- 0.36039 0.36202 0.36660 0.40288 0.42183 Eigenvalues --- 0.42761 0.43788 0.44211 0.46127 0.46315 Eigenvalues --- 0.46819 0.47984 0.48217 0.49176 0.49333 Eigenvalues --- 0.51011 0.51441 0.51685 0.52384 0.53281 Eigenvalues --- 0.54254 0.56315 0.56878 0.59047 0.60388 Eigenvalues --- 0.64744 0.67197 1.27955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.01590131D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67947263D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 -0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 -0.00000 2.79901 R24 2.78017 0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 -0.00000 2.73768 R29 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 -0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 -0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 -0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 -0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 -0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 -0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A26 2.03505 0.00000 0.00000 0.00000 0.00000 2.03505 A27 2.15078 -0.00000 0.00000 -0.00000 -0.00000 2.15078 A28 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A29 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A30 2.10304 0.00000 0.00000 -0.00000 -0.00000 2.10304 A31 2.10157 0.00000 0.00000 -0.00000 -0.00000 2.10157 A32 2.08177 -0.00000 0.00000 0.00000 0.00000 2.08177 A33 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A34 2.10896 -0.00000 0.00000 -0.00000 -0.00000 2.10896 A35 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A36 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A37 2.02556 -0.00000 0.00000 0.00000 0.00000 2.02557 A38 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 A39 2.17560 -0.00000 0.00000 -0.00000 -0.00000 2.17560 A40 2.14205 0.00000 0.00000 -0.00000 -0.00000 2.14205 A41 2.05648 0.00000 0.00000 -0.00000 -0.00000 2.05648 A42 2.11906 -0.00000 0.00000 -0.00000 -0.00000 2.11906 A43 2.09840 -0.00000 0.00000 0.00000 0.00000 2.09840 A44 2.18862 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.45231 D42 -0.07057 0.00000 0.00000 -0.00001 -0.00001 -0.07057 D43 0.09847 -0.00000 0.00000 0.00000 0.00000 0.09847 D44 2.66864 -0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35732 -0.00000 0.00000 0.00000 0.00000 -2.35732 D46 0.21285 -0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86659 0.00000 0.00000 0.00000 0.00000 -2.86659 D48 0.28901 0.00000 0.00000 0.00000 0.00000 0.28901 D49 -0.27285 0.00000 0.00000 0.00000 0.00000 -0.27285 D50 2.88275 -0.00000 0.00000 0.00000 0.00000 2.88276 D51 2.30173 0.00000 0.00000 0.00000 0.00000 2.30173 D52 -0.82586 0.00000 0.00000 0.00000 0.00000 -0.82586 D53 0.05896 -0.00000 0.00000 -0.00001 -0.00001 0.05895 D54 3.05693 -0.00000 0.00000 -0.00000 -0.00000 3.05693 D55 -2.49214 -0.00000 0.00000 -0.00001 -0.00001 -2.49215 D56 0.50583 -0.00000 0.00000 -0.00000 -0.00000 0.50582 D57 1.22438 -0.00000 0.00000 -0.00001 -0.00001 1.22438 D58 -2.06083 -0.00000 0.00000 -0.00000 -0.00000 -2.06084 D59 -0.20589 -0.00000 0.00000 0.00000 0.00000 -0.20589 D60 -2.56108 -0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 -0.00000 0.00000 -0.00000 -0.00000 2.31623 D62 -0.03896 -0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02055 -0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 0.00000 0.00000 -0.00000 -0.00000 -2.83982 D68 0.48939 0.00000 0.00000 -0.00000 -0.00000 0.48938 D69 0.49329 -0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46068 -0.00000 0.00000 -0.00000 -0.00000 -2.46069 D71 -0.26550 0.00000 0.00000 -0.00000 -0.00000 -0.26551 D72 2.67514 0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74838 0.00000 0.00000 0.00001 0.00001 2.74839 D74 -0.24435 0.00000 0.00000 0.00000 0.00000 -0.24435 D75 -0.10659 -0.00000 0.00000 -0.00000 -0.00000 -0.10659 D76 3.00916 -0.00000 0.00000 -0.00000 -0.00000 3.00916 D77 1.22914 -0.00000 0.00000 -0.00000 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0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13993 -0.00000 0.00000 0.00001 0.00001 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.162139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704795 5.287717 7.303586 2 9 0 -1.133238 7.890918 3.766116 3 9 0 3.822574 9.715667 3.919587 4 8 0 3.136778 5.682797 4.877099 5 1 0 3.383862 5.429995 3.961548 6 7 0 5.344248 7.383679 0.976046 7 7 0 4.519333 5.987268 2.532665 8 7 0 5.005889 7.108942 3.116848 9 7 0 2.010129 7.549713 8.469477 10 7 0 -0.422591 9.362519 15.450283 11 6 0 4.742456 6.202946 1.250435 12 6 0 5.487711 7.927078 2.170923 13 6 0 4.928924 7.269572 4.559366 14 6 0 3.522458 6.995634 5.054914 15 6 0 2.376006 8.048007 4.911726 16 6 0 1.037591 7.525801 4.551416 17 6 0 0.081563 8.356558 4.102333 18 6 0 0.274774 9.788451 4.207888 19 6 0 1.550863 10.215977 4.186937 20 6 0 2.585937 9.400611 4.372438 21 6 0 3.025131 7.624242 6.286461 22 6 0 2.275301 6.935012 7.356406 23 6 0 1.066977 5.490201 8.883088 24 6 0 1.322290 6.746508 9.352208 25 6 0 0.939917 7.292741 10.667434 26 6 0 0.257110 6.517404 11.611075 27 6 0 -0.095503 7.044564 12.840462 28 6 0 0.233020 8.368266 13.148869 29 6 0 0.915269 9.152612 12.215218 30 6 0 1.262899 8.615108 10.987782 31 6 0 -0.129854 8.918739 14.422297 32 1 0 4.461233 5.483686 0.494698 33 1 0 5.921476 8.890515 2.393957 34 1 0 0.833436 6.470105 4.665982 35 1 0 -0.580744 10.406692 4.473331 36 1 0 3.628602 8.430207 6.690200 37 1 0 0.550496 4.677666 9.371308 38 1 0 -0.004260 5.489164 11.389762 39 1 0 -0.624261 6.436084 13.564822 40 1 0 1.169638 10.178649 12.454668 41 1 0 1.791193 9.216187 10.258712 42 1 0 5.264829 8.271458 4.807241 43 1 0 5.590745 6.540339 5.033387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229224 0.000000 3 F 5.961810 5.283307 0.000000 4 O 2.845084 4.933874 4.201331 0.000000 5 H 3.742823 5.147672 4.308272 0.981423 0.000000 6 N 7.594500 7.071039 4.051924 4.794177 4.071021 7 N 5.583251 6.090718 4.038562 2.738710 1.908286 8 N 5.634080 6.222694 2.973153 2.936997 2.482610 9 N 2.563037 5.667344 5.355167 4.202368 5.167376 10 N 9.354061 11.797898 12.292400 11.747412 12.725756 11 C 6.834154 6.610725 4.506635 4.000181 3.129435 12 C 6.900791 6.810500 3.004922 4.229311 3.723968 13 C 4.674773 6.145333 2.759839 2.414663 2.475609 14 C 3.358185 4.913048 2.962704 1.379822 1.914649 15 C 3.713586 3.694847 2.420328 2.484792 2.961857 16 C 3.609518 2.337200 3.598729 2.812351 3.200834 17 C 4.722360 1.343727 3.984437 4.133231 4.414722 18 C 5.646672 2.403808 3.560239 5.049287 5.359407 19 C 5.833090 3.575946 2.341465 4.851925 5.129942 20 C 5.126786 4.059441 1.354107 3.792130 4.070786 21 C 2.870048 4.869834 3.257617 2.401661 3.216928 22 C 1.744089 5.042031 4.683783 2.908117 3.875441 23 C 1.715412 6.065294 7.077020 4.513216 5.439957 24 C 2.543862 6.208359 6.676878 4.944740 5.919671 25 C 3.990067 7.230766 7.727465 6.398914 7.376421 26 C 4.707694 8.084739 9.060928 7.371262 8.335125 27 C 6.081494 9.172620 10.102877 8.701563 9.672017 28 C 6.769286 9.493712 9.994000 9.168736 10.147320 29 C 6.299595 8.784963 8.808345 8.415623 9.384823 30 C 4.983984 7.643192 7.597535 7.032092 8.000711 31 C 8.199164 10.752552 11.250053 10.594952 11.573452 32 H 7.348287 6.913397 5.481553 4.582496 3.630794 33 H 7.407092 7.256101 2.722832 4.920365 4.568591 34 H 3.018983 2.587717 4.475011 2.443319 2.843014 35 H 6.279963 2.671052 4.491476 6.024797 6.383379 36 H 3.735307 5.613931 3.060446 3.328286 4.062845 37 H 2.445412 6.676685 8.112288 5.281766 6.153004 38 H 4.433766 8.072360 9.397420 7.233145 8.164633 39 H 6.778372 9.919185 11.115780 9.496809 10.454670 40 H 7.123290 9.275122 8.949862 9.027840 9.979258 41 H 4.916615 7.243096 6.675365 6.577021 7.518385 42 H 5.273357 6.493382 2.225706 3.351813 3.511003 43 H 4.671561 6.974381 3.801274 2.604182 2.692960 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631974 6.149756 0.000000 10 N 15.705915 14.236566 13.662380 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835430 15.436849 12 C 1.320452 2.198062 1.340252 7.204705 14.605943 13 C 3.609113 2.433020 1.453472 4.887414 12.313863 14 C 4.484045 2.893493 2.443257 3.775366 11.367905 15 C 4.974069 3.807943 3.319596 3.611060 10.982772 16 C 5.599175 4.308709 4.240183 4.037029 11.148586 17 C 6.198065 5.269839 5.174622 4.841726 11.403601 18 C 6.475129 5.938994 5.545592 5.117084 11.272053 19 C 5.720271 5.424981 4.768225 5.065574 11.466729 20 C 4.817859 4.332862 3.561520 4.532451 11.479170 21 C 5.799714 4.359279 3.772981 2.408598 9.944045 22 C 7.094274 5.403922 5.045811 1.298885 8.870303 23 C 9.187035 7.245254 7.168324 2.302650 7.767993 24 C 9.313550 7.569921 7.251205 1.377489 6.861096 25 C 10.645627 8.982814 8.577718 2.458129 5.386656 26 C 11.820882 10.043163 9.749498 3.742777 4.826613 27 C 13.056425 11.343071 10.980756 4.877947 3.505863 28 C 13.239020 11.693819 11.180680 5.071967 2.591308 29 C 12.209175 10.805578 10.182833 4.218836 3.507075 30 C 10.881575 9.433923 8.844778 2.834656 4.828397 31 C 14.598761 13.098542 12.548481 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594969 16.203908 33 H 2.148073 3.227087 2.129525 7.349036 14.523692 34 H 5.898955 4.286025 4.496365 4.125134 11.235872 35 H 7.514994 7.021986 6.627645 5.553749 11.027637 36 H 6.057245 4.903718 4.051111 2.561357 9.696413 37 H 10.039073 8.014597 8.054806 3.345517 7.736194 38 H 11.859224 9.957870 9.806445 4.102644 5.627230 39 H 13.964179 12.180578 11.887451 5.843177 3.487070 40 H 12.529884 11.279818 10.551531 4.847626 3.489265 41 H 10.106936 8.806842 8.110547 2.454878 5.645765 42 H 3.933511 3.308623 2.067830 4.952370 12.116580 43 H 4.151385 2.776224 2.082903 5.064224 12.354621 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073181 3.612092 1.516165 0.000000 15 C 4.733856 4.148414 2.692120 1.562800 0.000000 16 C 5.135412 5.062741 3.899768 2.590203 1.481175 17 C 5.873269 5.756842 4.988720 3.820901 2.452507 18 C 6.446903 5.898190 5.303716 4.366318 2.817749 19 C 5.908784 4.980176 4.497922 3.874427 2.430283 20 C 4.962110 3.929155 3.172674 2.669599 1.471204 21 C 5.507345 4.805587 2.594817 1.469419 1.578238 22 C 6.626134 6.180049 3.870023 2.618385 2.688003 23 C 8.501443 8.398477 6.064269 4.790682 4.901800 24 C 8.810887 8.385424 6.021025 4.834206 4.745745 25 C 10.214050 9.657925 7.295286 6.185319 5.980045 26 C 11.294250 10.884064 8.492244 7.339922 7.191227 27 C 12.587409 12.074360 9.688758 8.585266 8.365411 28 C 12.907220 12.178740 9.850797 8.844016 8.517363 29 C 11.982252 11.103919 8.846883 7.919593 7.529601 30 C 10.617992 9.800991 7.521618 6.551887 6.203149 31 C 14.304295 13.514310 11.206622 10.236482 9.873624 32 H 1.080538 3.135850 4.464264 4.895187 5.516707 33 H 3.149724 1.079865 2.881252 4.052969 4.429372 34 H 5.197863 5.478172 4.174151 2.767361 2.220290 35 H 7.509661 6.948073 6.340770 5.367478 3.807618 36 H 5.982675 4.912565 2.752883 2.177941 2.208629 37 H 9.265397 9.315595 7.003099 5.730340 5.880438 38 H 11.218144 11.004188 8.611647 7.405234 7.360590 39 H 13.435034 13.015383 10.612766 9.482980 9.299245 40 H 12.413947 11.378521 9.215789 8.391884 7.930380 41 H 9.946790 8.985454 6.790965 5.916726 5.504263 42 H 4.147587 2.668041 1.085381 2.173690 2.899336 43 H 3.891548 3.182351 1.092924 2.117916 3.552803 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412361 1.448720 0.000000 19 C 2.762850 2.371380 1.345965 0.000000 20 C 2.438098 2.726700 2.349249 1.330643 0.000000 21 C 2.640149 3.737819 4.070470 3.646719 2.647992 22 C 3.122327 4.174000 4.696530 4.618991 3.883264 23 C 4.786221 5.660624 6.400002 6.679891 6.159911 24 C 4.871956 5.629641 6.067515 6.226515 5.782662 25 C 6.121236 6.705895 6.956774 7.135503 6.839552 26 C 7.173897 7.732691 8.093654 8.394705 8.132293 27 C 8.379962 8.837849 9.065724 9.362257 9.189587 28 C 8.676017 9.047811 9.053165 9.244834 9.144818 29 C 7.835518 8.194368 8.058030 8.123301 8.022583 30 C 6.531780 6.990837 6.951265 6.992653 6.791923 31 C 10.036806 10.337427 10.259350 10.453239 10.421486 32 H 5.687577 6.360027 7.060116 6.670643 5.822019 33 H 5.510845 6.108048 5.998490 4.906515 3.911573 34 H 1.081342 2.107539 3.396082 3.843924 3.427141 35 H 3.305244 2.186170 1.088390 2.159199 3.324191 36 H 3.479322 4.391351 4.388036 3.711105 2.720451 37 H 5.619652 6.443310 7.270285 7.651884 7.172024 38 H 7.210847 7.831726 8.375025 8.754534 8.441053 39 H 9.229882 9.681173 9.979922 10.342315 10.178100 40 H 8.337652 8.617739 8.304361 8.276600 8.242190 41 H 5.999879 6.446922 6.264143 6.158229 5.942546 42 H 4.300116 5.231671 5.249871 4.237862 2.939473 43 H 4.683444 5.875083 6.284205 5.526974 4.200819 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727548 3.025383 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339471 7.346270 9.049095 9.481729 10.915902 33 H 5.014365 6.460997 8.788465 8.612000 9.788729 34 H 2.959985 3.087636 4.335751 4.719755 6.058505 35 H 4.902224 5.340569 6.806822 6.389204 7.097605 36 H 1.084787 2.123879 4.473735 3.903870 4.933684 37 H 4.931775 3.482872 1.079503 2.208198 2.944523 38 H 6.307095 4.853332 2.725979 2.737202 2.160120 39 H 8.228263 6.870285 5.066913 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402270 41 H 4.453725 3.723104 4.037300 2.672252 2.142747 42 H 2.761020 4.149893 6.478417 6.206917 7.348783 43 H 3.054082 4.067475 6.032202 6.075725 7.344304 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929672 13.252097 13.650151 12.783016 11.407890 33 H 11.075738 12.195943 12.177824 11.026693 9.779162 34 H 6.969125 8.247123 8.713373 8.012085 6.689591 35 H 8.171655 9.030406 8.948874 7.984208 7.003346 36 H 6.264247 7.322204 7.297137 6.197570 4.909170 37 H 2.913292 4.249065 5.290679 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628217 9.735043 9.742240 8.635580 7.371067 43 H 8.468423 9.671508 9.894826 8.958948 7.647858 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464781 4.164851 0.000000 34 H 10.104920 5.615474 6.075248 0.000000 35 H 10.069718 8.092407 6.992958 4.187331 0.000000 36 H 8.611037 6.910826 4.891509 3.968931 5.151659 37 H 6.630389 9.733332 9.761094 5.043112 7.621786 38 H 4.579740 11.774680 11.296373 6.846400 8.505964 39 H 2.672691 14.056937 13.177979 9.017504 9.920828 40 H 2.673502 13.263415 11.200766 8.633074 8.174202 41 H 4.595033 10.788728 8.889301 6.303720 6.365062 42 H 11.044042 5.197641 2.576500 4.785611 6.232291 43 H 11.248718 4.794999 3.549549 4.771992 7.304083 36 37 38 39 40 36 H 0.000000 37 H 5.544785 0.000000 38 H 6.628220 2.245093 0.000000 39 H 8.326091 4.696557 2.451927 0.000000 40 H 6.506354 6.336503 4.950084 4.296198 0.000000 41 H 4.090001 4.788005 4.288779 4.949116 2.476871 42 H 2.499596 7.481376 8.878854 10.711919 8.882067 43 H 3.188516 6.905883 8.533027 10.555688 9.373308 41 42 43 41 H 0.000000 42 H 6.532779 0.000000 43 H 6.992909 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193387 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027991961 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000060 -0.000043 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3129 2941. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3317 1218. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 5 cycles NFock= 5 Conv=0.14D-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 -0.000001108 -0.000000105 -0.000000399 2 9 0.000000650 0.000001986 -0.000000323 3 9 0.000001410 -0.000000276 0.000000414 4 8 -0.000000355 -0.000000050 -0.000000425 5 1 -0.000000610 0.000000028 -0.000000024 6 7 0.000000761 -0.000000297 0.000000357 7 7 -0.000000120 -0.000000396 0.000000106 8 7 0.000000290 -0.000000689 0.000000337 9 7 -0.000000271 -0.000000121 0.000000039 10 7 -0.000000505 0.000000020 0.000000404 11 6 0.000000194 -0.000000270 0.000000296 12 6 0.000000694 -0.000000805 0.000000300 13 6 0.000000176 -0.000000800 0.000000238 14 6 -0.000000367 -0.000000823 0.000000082 15 6 0.000000805 0.000000431 0.000000276 16 6 0.000000057 0.000000954 -0.000000235 17 6 0.000000770 0.000000930 -0.000000250 18 6 0.000001472 0.000001642 0.000000046 19 6 0.000001367 0.000000599 0.000000340 20 6 0.000000991 0.000000156 0.000000455 21 6 0.000000188 -0.000000045 -0.000000083 22 6 -0.000000405 -0.000000187 0.000000105 23 6 -0.000001103 0.000000251 -0.000000633 24 6 -0.000000690 0.000000041 -0.000000181 25 6 -0.000000581 0.000000003 -0.000000272 26 6 -0.000001055 0.000000099 -0.000000567 27 6 -0.000001104 0.000000150 -0.000000188 28 6 -0.000000516 -0.000000138 -0.000000080 29 6 -0.000000030 -0.000000176 0.000000165 30 6 -0.000000113 -0.000000397 -0.000000049 31 6 -0.000000274 -0.000000388 -0.000000619 32 1 -0.000000077 -0.000000036 0.000000008 33 1 0.000001178 -0.000000962 0.000000772 34 1 -0.000000176 0.000000942 -0.000000392 35 1 0.000001561 0.000001508 0.000000088 36 1 0.000000405 -0.000000634 0.000000447 37 1 -0.000001609 0.000000375 -0.000000680 38 1 -0.000001503 0.000000270 -0.000000602 39 1 -0.000001372 0.000000217 -0.000000554 40 1 0.000000373 -0.000000440 0.000000268 41 1 0.000000260 -0.000000365 0.000000172 42 1 0.000000528 -0.000000991 0.000000534 43 1 -0.000000184 -0.000001212 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001986 RMS 0.000000646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000074 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 29 33 73 76 DE= -6.41D-11 DEPred=-4.16D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00114 0.00226 0.00340 0.00474 0.00887 Eigenvalues --- 0.01233 0.01322 0.01577 0.01616 0.01794 Eigenvalues --- 0.01846 0.01890 0.02021 0.02048 0.02118 Eigenvalues --- 0.02133 0.02166 0.02172 0.02200 0.02206 Eigenvalues --- 0.02230 0.02234 0.02258 0.02317 0.02396 Eigenvalues --- 0.02456 0.02565 0.02587 0.02620 0.02702 Eigenvalues --- 0.02844 0.03679 0.03823 0.05246 0.05664 Eigenvalues --- 0.05788 0.05930 0.06613 0.06789 0.07484 Eigenvalues --- 0.08012 0.08404 0.09223 0.10139 0.11820 Eigenvalues --- 0.12972 0.13566 0.15594 0.15778 0.15896 Eigenvalues --- 0.15977 0.15991 0.16002 0.16025 0.16116 Eigenvalues --- 0.16363 0.17761 0.19868 0.20669 0.20779 Eigenvalues --- 0.21976 0.22284 0.22858 0.22966 0.23525 Eigenvalues --- 0.23946 0.24305 0.24481 0.24775 0.24988 Eigenvalues --- 0.25205 0.25779 0.25875 0.27013 0.28663 Eigenvalues --- 0.29048 0.29807 0.31239 0.32080 0.32495 Eigenvalues --- 0.33090 0.34202 0.34406 0.34952 0.35014 Eigenvalues --- 0.35143 0.35304 0.35363 0.35454 0.35470 Eigenvalues --- 0.35527 0.35642 0.35695 0.35816 0.35970 Eigenvalues --- 0.36049 0.36309 0.36789 0.40276 0.42189 Eigenvalues --- 0.42765 0.43741 0.44553 0.46163 0.46330 Eigenvalues --- 0.46782 0.47940 0.48323 0.49158 0.49771 Eigenvalues --- 0.50832 0.51536 0.51920 0.52480 0.53512 Eigenvalues --- 0.54772 0.56521 0.57498 0.59098 0.60479 Eigenvalues --- 0.64824 0.67685 1.32910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.75975692D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86722 0.13278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 -0.00000 -0.00000 2.60749 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 -0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79901 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73768 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 -0.00000 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-0.00056 D109 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.291919D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704781 5.287721 7.303581 2 9 0 -1.133240 7.890924 3.766110 3 9 0 3.822571 9.715667 3.919576 4 8 0 3.136774 5.682798 4.877096 5 1 0 3.383863 5.429996 3.961547 6 7 0 5.344257 7.383672 0.976050 7 7 0 4.519344 5.987262 2.532671 8 7 0 5.005892 7.108940 3.116852 9 7 0 2.010123 7.549714 8.469476 10 7 0 -0.422574 9.362513 15.450291 11 6 0 4.742471 6.202937 1.250441 12 6 0 5.487713 7.927076 2.170926 13 6 0 4.928921 7.269574 4.559369 14 6 0 3.522454 6.995635 5.054913 15 6 0 2.376004 8.048009 4.911724 16 6 0 1.037588 7.525805 4.551411 17 6 0 0.081561 8.356562 4.102329 18 6 0 0.274773 9.788456 4.207887 19 6 0 1.550862 10.215980 4.186937 20 6 0 2.585936 9.400613 4.372435 21 6 0 3.025125 7.624243 6.286459 22 6 0 2.275294 6.935013 7.356403 23 6 0 1.066965 5.490205 8.883083 24 6 0 1.322283 6.746509 9.352206 25 6 0 0.939914 7.292742 10.667433 26 6 0 0.257117 6.517401 11.611079 27 6 0 -0.095491 7.044559 12.840468 28 6 0 0.233026 8.368263 13.148872 29 6 0 0.915265 9.152613 12.215217 30 6 0 1.262890 8.615110 10.987778 31 6 0 -0.129841 8.918734 14.422302 32 1 0 4.461254 5.483672 0.494705 33 1 0 5.921473 8.890516 2.393959 34 1 0 0.833434 6.470108 4.665974 35 1 0 -0.580745 10.406696 4.473333 36 1 0 3.628598 8.430206 6.690201 37 1 0 0.550479 4.677671 9.371301 38 1 0 -0.004247 5.489159 11.389769 39 1 0 -0.624241 6.436076 13.564832 40 1 0 1.169630 10.178652 12.454665 41 1 0 1.791177 9.216191 10.258705 42 1 0 5.264823 8.271462 4.807242 43 1 0 5.590743 6.540345 5.033394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229218 0.000000 3 F 5.961814 5.283304 0.000000 4 O 2.845087 4.933875 4.201332 0.000000 5 H 3.742826 5.147677 4.308271 0.981423 0.000000 6 N 7.594500 7.071047 4.051922 4.794175 4.071017 7 N 5.583252 6.090731 4.038565 2.738709 1.908284 8 N 5.634081 6.222699 2.973153 2.936995 2.482607 9 N 2.563037 5.667345 5.355175 4.202370 5.167377 10 N 9.354062 11.797911 12.292410 11.747414 12.725758 11 C 6.834155 6.610739 4.506636 4.000179 3.129432 12 C 6.900791 6.810502 3.004919 4.229309 3.723965 13 C 4.674775 6.145334 2.759840 2.414663 2.475609 14 C 3.358186 4.913048 2.962707 1.379822 1.914649 15 C 3.713585 3.694848 2.420329 2.484793 2.961859 16 C 3.609515 2.337200 3.598727 2.812352 3.200837 17 C 4.722356 1.343727 3.984434 4.133232 4.414726 18 C 5.646668 2.403808 3.560238 5.049289 5.359412 19 C 5.833086 3.575945 2.341465 4.851925 5.129945 20 C 5.126786 4.059441 1.354107 3.792131 4.070788 21 C 2.870049 4.869833 3.257623 2.401662 3.216929 22 C 1.744089 5.042030 4.683789 2.908119 3.875442 23 C 1.715412 6.065292 7.077025 4.513218 5.439960 24 C 2.543862 6.208360 6.676885 4.944742 5.919673 25 C 3.990067 7.230770 7.727473 6.398915 7.376423 26 C 4.707695 8.084751 9.060937 7.371263 8.335127 27 C 6.081495 9.172634 10.102887 8.701564 9.672019 28 C 6.769286 9.493722 9.994009 9.168738 10.147321 29 C 6.299595 8.784966 8.808354 8.415625 9.384824 30 C 4.983984 7.643191 7.597544 7.032093 8.000713 31 C 8.199164 10.752564 11.250063 10.594953 11.573453 32 H 7.348287 6.913416 5.481554 4.582494 3.630791 33 H 7.407092 7.256098 2.722824 4.920363 4.568587 34 H 3.018982 2.587717 4.475009 2.443319 2.843016 35 H 6.279955 2.671053 4.491476 6.024798 6.383383 36 H 3.735307 5.613931 3.060457 3.328286 4.062845 37 H 2.445412 6.676681 8.112292 5.281769 6.153007 38 H 4.433767 8.072377 9.397429 7.233147 8.164636 39 H 6.778372 9.919204 11.115790 9.496811 10.454673 40 H 7.123290 9.275122 8.949870 9.027841 9.979259 41 H 4.916615 7.243088 6.675372 6.577022 7.518386 42 H 5.273359 6.493378 2.225706 3.351813 3.511002 43 H 4.671564 6.974383 3.801275 2.604185 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631976 6.149755 0.000000 10 N 15.705916 14.236566 13.662378 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204704 14.605942 13 C 3.609113 2.433019 1.453472 4.887412 12.313858 14 C 4.484045 2.893495 2.443257 3.775366 11.367905 15 C 4.974072 3.807950 3.319598 3.611061 10.982776 16 C 5.599179 4.308718 4.240186 4.037031 11.148594 17 C 6.198072 5.269851 5.174627 4.841728 11.403611 18 C 6.475139 5.939008 5.545598 5.117083 11.272061 19 C 5.720280 5.424992 4.768230 5.065573 11.466735 20 C 4.817864 4.332871 3.561523 4.532453 11.479176 21 C 5.799715 4.359281 3.772981 2.408598 9.944045 22 C 7.094275 5.403924 5.045811 1.298885 8.870303 23 C 9.187035 7.245256 7.168324 2.302650 7.767993 24 C 9.313551 7.569922 7.251205 1.377489 6.861097 25 C 10.645628 8.982814 8.577717 2.458129 5.386656 26 C 11.820883 10.043164 9.749497 3.742777 4.826613 27 C 13.056426 11.343071 10.980754 4.877947 3.505863 28 C 13.239021 11.693820 11.180678 5.071967 2.591308 29 C 12.209176 10.805579 10.182832 4.218836 3.507076 30 C 10.881576 9.433924 8.844778 2.834656 4.828398 31 C 14.598762 13.098542 12.548479 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594972 16.203911 33 H 2.148074 3.227087 2.129525 7.349034 14.523688 34 H 5.898955 4.286031 4.496365 4.125139 11.235883 35 H 7.515005 7.022000 6.627651 5.553746 11.027644 36 H 6.057247 4.903720 4.051112 2.561356 9.696410 37 H 10.039073 8.014598 8.054806 3.345517 7.736194 38 H 11.859225 9.957870 9.806444 4.102644 5.627230 39 H 13.964180 12.180578 11.887448 5.843177 3.487070 40 H 12.529884 11.279818 10.551530 4.847626 3.489266 41 H 10.106937 8.806843 8.110547 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952368 12.116574 43 H 4.151385 2.776223 2.082903 5.064220 12.354609 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612092 1.516165 0.000000 15 C 4.733862 4.148413 2.692118 1.562800 0.000000 16 C 5.135420 5.062741 3.899768 2.590203 1.481175 17 C 5.873283 5.756844 4.988720 3.820901 2.452508 18 C 6.446919 5.898195 5.303716 4.366318 2.817750 19 C 5.908798 4.980179 4.497921 3.874426 2.430282 20 C 4.962119 3.929156 3.172673 2.669600 1.471204 21 C 5.507347 4.805587 2.594816 1.469419 1.578238 22 C 6.626136 6.180049 3.870022 2.618386 2.688003 23 C 8.501444 8.398477 6.064270 4.790682 4.901800 24 C 8.810888 8.385424 6.021024 4.834206 4.745747 25 C 10.214051 9.657924 7.295283 6.185319 5.980048 26 C 11.294251 10.884063 8.492240 7.339922 7.191231 27 C 12.587411 12.074358 9.688753 8.585265 8.365415 28 C 12.907222 12.178739 9.850792 8.844016 8.517366 29 C 11.982253 11.103919 8.846880 7.919592 7.529602 30 C 10.617994 9.800990 7.521615 6.551887 6.203149 31 C 14.304297 13.514309 11.206617 10.236482 9.873628 32 H 1.080538 3.135850 4.464264 4.895188 5.516716 33 H 3.149724 1.079865 2.881252 4.052967 4.429369 34 H 5.197867 5.478169 4.174150 2.767360 2.220291 35 H 7.509678 6.948078 6.340769 5.367478 3.807618 36 H 5.982677 4.912566 2.752881 2.177941 2.208630 37 H 9.265398 9.315595 7.003100 5.730340 5.880438 38 H 11.218145 11.004187 8.611643 7.405234 7.360596 39 H 13.435035 13.015382 10.612761 9.482980 9.299251 40 H 12.413949 11.378520 9.215785 8.391883 7.930380 41 H 9.946791 8.985454 6.790964 5.916726 5.504260 42 H 4.147587 2.668041 1.085381 2.173689 2.899331 43 H 3.891548 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640149 3.737819 4.070469 3.646717 2.647993 22 C 3.122327 4.173998 4.696527 4.618989 3.883265 23 C 4.786221 5.660621 6.399999 6.679887 6.159912 24 C 4.871958 5.629642 6.067514 6.226514 5.782664 25 C 6.121240 6.705898 6.956776 7.135503 6.839555 26 C 7.173906 7.732701 8.093662 8.394710 8.132299 27 C 8.379971 8.837860 9.065732 9.362264 9.189593 28 C 8.676023 9.047818 9.053170 9.244838 9.144823 29 C 7.835520 8.194370 8.058030 8.123300 8.022585 30 C 6.531781 6.990836 6.951262 6.992650 6.791924 31 C 10.036814 10.337436 10.259357 10.453244 10.421492 32 H 5.687588 6.360044 7.060136 6.670659 5.822030 33 H 5.510841 6.108044 5.998488 4.906513 3.911569 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391352 4.388037 3.711106 2.720455 37 H 5.619651 6.443306 7.270281 7.651880 7.172024 38 H 7.210858 7.831739 8.375036 8.754541 8.441060 39 H 9.229893 9.681187 9.979934 10.342323 10.178108 40 H 8.337652 8.617738 8.304358 8.276597 8.242191 41 H 5.999875 6.446915 6.264133 6.158222 5.942544 42 H 4.300112 5.231667 5.249866 4.237857 2.939468 43 H 4.683445 5.875084 6.284205 5.526972 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127296 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049096 9.481731 10.915904 33 H 5.014363 6.460996 8.788464 8.611998 9.788727 34 H 2.959985 3.087637 4.335753 4.719760 6.058512 35 H 4.902221 5.340564 6.806815 6.389200 7.097604 36 H 1.084787 2.123878 4.473735 3.903869 4.933682 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725980 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478417 6.206916 7.348780 43 H 3.054080 4.067473 6.032203 6.075722 7.344297 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252100 13.650154 12.783018 11.407893 33 H 11.075735 12.195940 12.177821 11.026691 9.779160 34 H 6.969136 8.247135 8.713383 8.012090 6.689594 35 H 8.171661 9.030414 8.948877 7.984205 7.003339 36 H 6.264244 7.322201 7.297134 6.197568 4.909168 37 H 2.913293 4.249065 5.290679 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628213 9.735038 9.742235 8.635576 7.371064 43 H 8.468414 9.671498 9.894816 8.958941 7.647853 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464778 4.164851 0.000000 34 H 10.104930 5.615481 6.075242 0.000000 35 H 10.069723 8.092429 6.992956 4.187331 0.000000 36 H 8.611034 6.910828 4.891509 3.968932 5.151658 37 H 6.630390 9.733332 9.761093 5.043114 7.621777 38 H 4.579740 11.774682 11.296370 6.846414 8.505975 39 H 2.672691 14.056939 13.177975 9.017518 9.920839 40 H 2.673503 13.263418 11.200763 8.633077 8.174195 41 H 4.595033 10.788731 8.889299 6.303720 6.365048 42 H 11.044037 5.197641 2.576500 4.785608 6.232285 43 H 11.248707 4.794998 3.549550 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628217 2.245094 0.000000 39 H 8.326088 4.696558 2.451927 0.000000 40 H 6.506353 6.336503 4.950084 4.296198 0.000000 41 H 4.090001 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481377 8.878850 10.711913 8.882063 43 H 3.188510 6.905885 8.533019 10.555677 9.373301 41 42 43 41 H 0.000000 42 H 6.532777 0.000000 43 H 6.992906 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193382 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024541703 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000018 0.000010 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3317 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3317 322. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 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 -0.000001080 0.000000055 -0.000000400 2 9 0.000000573 0.000001943 -0.000000377 3 9 0.000001264 -0.000000278 0.000000583 4 8 -0.000000517 -0.000000106 -0.000000267 5 1 -0.000000556 -0.000000055 -0.000000103 6 7 0.000000739 -0.000000393 0.000000305 7 7 -0.000000080 -0.000000269 0.000000118 8 7 0.000000302 -0.000000707 0.000000274 9 7 -0.000000304 -0.000000117 0.000000035 10 7 -0.000000388 -0.000000182 -0.000000072 11 6 0.000000110 -0.000000295 0.000000187 12 6 0.000000743 -0.000000814 0.000000577 13 6 0.000000175 -0.000000811 0.000000272 14 6 -0.000000067 -0.000000407 0.000000070 15 6 0.000000566 0.000000354 0.000000114 16 6 0.000000279 0.000000884 -0.000000157 17 6 0.000000656 0.000001191 -0.000000178 18 6 0.000001379 0.000001363 0.000000120 19 6 0.000001635 0.000000652 0.000000327 20 6 0.000001090 0.000000180 0.000000266 21 6 0.000000084 -0.000000257 0.000000083 22 6 -0.000000316 -0.000000179 -0.000000061 23 6 -0.000001133 0.000000238 -0.000000516 24 6 -0.000000676 -0.000000028 -0.000000233 25 6 -0.000000597 -0.000000030 -0.000000214 26 6 -0.000001080 0.000000124 -0.000000478 27 6 -0.000001054 0.000000120 -0.000000329 28 6 -0.000000517 -0.000000133 -0.000000116 29 6 -0.000000034 -0.000000238 0.000000123 30 6 -0.000000097 -0.000000319 0.000000014 31 6 -0.000000398 -0.000000163 -0.000000133 32 1 -0.000000076 -0.000000025 -0.000000039 33 1 0.000001173 -0.000000963 0.000000712 34 1 -0.000000203 0.000000910 -0.000000350 35 1 0.000001526 0.000001584 0.000000057 36 1 0.000000380 -0.000000598 0.000000365 37 1 -0.000001600 0.000000344 -0.000000679 38 1 -0.000001528 0.000000265 -0.000000622 39 1 -0.000001405 0.000000213 -0.000000560 40 1 0.000000389 -0.000000437 0.000000270 41 1 0.000000279 -0.000000357 0.000000191 42 1 0.000000573 -0.000001036 0.000000527 43 1 -0.000000207 -0.000001224 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000031 Search for a local minimum. Step number 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 29 33 77 DE= 2.55D-11 DEPred=-5.29D-12 R=-4.81D+00 Trust test=-4.81D+00 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00124 0.00262 0.00347 0.00426 0.00896 Eigenvalues --- 0.01161 0.01434 0.01573 0.01617 0.01817 Eigenvalues --- 0.01858 0.01902 0.02025 0.02058 0.02118 Eigenvalues --- 0.02139 0.02166 0.02170 0.02198 0.02209 Eigenvalues --- 0.02228 0.02234 0.02259 0.02314 0.02402 Eigenvalues --- 0.02457 0.02566 0.02587 0.02623 0.02733 Eigenvalues --- 0.02875 0.03728 0.03845 0.05301 0.05659 Eigenvalues --- 0.05791 0.05911 0.06614 0.06748 0.07490 Eigenvalues --- 0.07966 0.08451 0.09236 0.10330 0.11924 Eigenvalues --- 0.13022 0.13040 0.15557 0.15776 0.15900 Eigenvalues --- 0.15971 0.15990 0.16001 0.16017 0.16120 Eigenvalues --- 0.16392 0.17869 0.19803 0.20568 0.20831 Eigenvalues --- 0.21977 0.22296 0.22885 0.22942 0.23486 Eigenvalues --- 0.23945 0.24300 0.24480 0.24800 0.24986 Eigenvalues --- 0.25181 0.25776 0.25863 0.26823 0.28493 Eigenvalues --- 0.29080 0.29889 0.31368 0.32037 0.32534 Eigenvalues --- 0.33088 0.34148 0.34420 0.34877 0.35014 Eigenvalues --- 0.35117 0.35315 0.35364 0.35442 0.35471 Eigenvalues --- 0.35512 0.35652 0.35676 0.35798 0.35950 Eigenvalues --- 0.36045 0.36238 0.36753 0.40253 0.42214 Eigenvalues --- 0.42762 0.43829 0.44680 0.46144 0.46341 Eigenvalues --- 0.46823 0.48003 0.48271 0.49230 0.49546 Eigenvalues --- 0.50916 0.51547 0.51968 0.52585 0.53664 Eigenvalues --- 0.54365 0.56342 0.57547 0.58975 0.60374 Eigenvalues --- 0.64818 0.67538 1.31953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.39611770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23533234D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60749 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 -0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 -0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 -0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 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0.00000 0.00000 0.00000 -0.20589 D60 -2.56108 0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02055 0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 -0.00000 0.00000 -0.00000 -0.00000 -2.83982 D68 0.48939 -0.00000 0.00000 -0.00000 -0.00000 0.48938 D69 0.49329 -0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46068 -0.00000 0.00000 -0.00000 -0.00000 -2.46069 D71 -0.26550 -0.00000 0.00000 0.00000 0.00000 -0.26550 D72 2.67514 -0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74838 0.00000 0.00000 -0.00000 -0.00000 2.74838 D74 -0.24435 0.00000 0.00000 -0.00000 -0.00000 -0.24435 D75 -0.10660 0.00000 0.00000 0.00001 0.00001 -0.10659 D76 3.00916 0.00000 0.00000 0.00001 0.00001 3.00917 D77 1.22913 0.00000 0.00000 0.00001 0.00001 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-0.00030 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.822032D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704802 5.287715 7.303587 2 9 0 -1.133243 7.890918 3.766133 3 9 0 3.822566 9.715665 3.919571 4 8 0 3.136780 5.682797 4.877095 5 1 0 3.383865 5.429997 3.961545 6 7 0 5.344251 7.383676 0.976044 7 7 0 4.519336 5.987267 2.532664 8 7 0 5.005890 7.108943 3.116846 9 7 0 2.010131 7.549713 8.469477 10 7 0 -0.422597 9.362522 15.450279 11 6 0 4.742461 6.202943 1.250435 12 6 0 5.487712 7.927077 2.170919 13 6 0 4.928923 7.269576 4.559363 14 6 0 3.522458 6.995634 5.054912 15 6 0 2.376007 8.048007 4.911728 16 6 0 1.037590 7.525801 4.551422 17 6 0 0.081559 8.356557 4.102345 18 6 0 0.274770 9.788451 4.207902 19 6 0 1.550859 10.215976 4.186944 20 6 0 2.585934 9.400611 4.372436 21 6 0 3.025133 7.624241 6.286460 22 6 0 2.275305 6.935010 7.356406 23 6 0 1.066983 5.490200 8.883088 24 6 0 1.322292 6.746507 9.352208 25 6 0 0.939918 7.292741 10.667432 26 6 0 0.257100 6.517407 11.611070 27 6 0 -0.095513 7.044568 12.840455 28 6 0 0.233017 8.368267 13.148866 29 6 0 0.915275 9.152610 12.215219 30 6 0 1.262907 8.615105 10.987783 31 6 0 -0.129858 8.918741 14.422293 32 1 0 4.461239 5.483680 0.494698 33 1 0 5.921476 8.890515 2.393952 34 1 0 0.833437 6.470104 4.665986 35 1 0 -0.580747 10.406691 4.473352 36 1 0 3.628606 8.430205 6.690200 37 1 0 0.550502 4.677664 9.371308 38 1 0 -0.004276 5.489170 11.389754 39 1 0 -0.624280 6.436091 13.564812 40 1 0 1.169651 10.178645 12.454672 41 1 0 1.791208 9.216181 10.258717 42 1 0 5.264824 8.271464 4.807235 43 1 0 5.590748 6.540347 5.033386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229221 0.000000 3 F 5.961815 5.283303 0.000000 4 O 2.845086 4.933876 4.201331 0.000000 5 H 3.742826 5.147678 4.308268 0.981423 0.000000 6 N 7.594502 7.071055 4.051919 4.794176 4.071018 7 N 5.583250 6.090730 4.038558 2.738708 1.908283 8 N 5.634080 6.222702 2.973150 2.936996 2.482607 9 N 2.563037 5.667333 5.355177 4.202370 5.167378 10 N 9.354062 11.797877 12.292411 11.747415 12.725758 11 C 6.834155 6.610741 4.506630 4.000179 3.129432 12 C 6.900792 6.810512 3.004919 4.229310 3.723966 13 C 4.674773 6.145335 2.759839 2.414663 2.475609 14 C 3.358185 4.913048 2.962707 1.379822 1.914648 15 C 3.713586 3.694848 2.420329 2.484793 2.961858 16 C 3.609517 2.337200 3.598727 2.812353 3.200837 17 C 4.722358 1.343727 3.984434 4.133232 4.414726 18 C 5.646671 2.403808 3.560238 5.049289 5.359411 19 C 5.833089 3.575945 2.341465 4.851924 5.129943 20 C 5.126788 4.059441 1.354107 3.792130 4.070786 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744089 5.042025 4.683790 2.908119 3.875443 23 C 1.715412 6.065284 7.077027 4.513218 5.439960 24 C 2.543862 6.208346 6.676887 4.944742 5.919673 25 C 3.990067 7.230749 7.727474 6.398916 7.376423 26 C 4.707695 8.084715 9.060936 7.371265 8.335128 27 C 6.081495 9.172596 10.102885 8.701566 9.672020 28 C 6.769286 9.493692 9.994010 9.168739 10.147322 29 C 6.299595 8.784950 8.808357 8.415625 9.384824 30 C 4.983984 7.643181 7.597547 7.032093 8.000713 31 C 8.199164 10.752532 11.250063 10.594954 11.573454 32 H 7.348287 6.913415 5.481546 4.582493 3.630791 33 H 7.407093 7.256111 2.722830 4.920365 4.568589 34 H 3.018983 2.587717 4.475008 2.443319 2.843017 35 H 6.279959 2.671053 4.491476 6.024798 6.383383 36 H 3.735306 5.613930 3.060460 3.328287 4.062845 37 H 2.445412 6.676675 8.112294 5.281769 6.153007 38 H 4.433767 8.072333 9.397426 7.233149 8.164637 39 H 6.778372 9.919157 11.115788 9.496813 10.454674 40 H 7.123290 9.275113 8.949875 9.027841 9.979259 41 H 4.916615 7.243092 6.675378 6.577022 7.518386 42 H 5.273357 6.493379 2.225707 3.351813 3.511002 43 H 4.671561 6.974384 3.801275 2.604185 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631975 6.149757 0.000000 10 N 15.705918 14.236566 13.662381 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436850 12 C 1.320452 2.198062 1.340252 7.204707 14.605946 13 C 3.609113 2.433020 1.453472 4.887414 12.313864 14 C 4.484046 2.893493 2.443257 3.775367 11.367906 15 C 4.974074 3.807946 3.319597 3.611058 10.982768 16 C 5.599184 4.308715 4.240187 4.037024 11.148577 17 C 6.198079 5.269848 5.174629 4.841717 11.403585 18 C 6.475144 5.939004 5.545599 5.117074 11.272035 19 C 5.720282 5.424987 4.768229 5.065568 11.466718 20 C 4.817864 4.332865 3.561521 4.532451 11.479169 21 C 5.799716 4.359279 3.772981 2.408598 9.944045 22 C 7.094276 5.403922 5.045812 1.298885 8.870303 23 C 9.187036 7.245254 7.168324 2.302650 7.767993 24 C 9.313553 7.569921 7.251206 1.377489 6.861097 25 C 10.645630 8.982814 8.577719 2.458129 5.386656 26 C 11.820884 10.043164 9.749500 3.742777 4.826613 27 C 13.056427 11.343072 10.980758 4.877947 3.505863 28 C 13.239023 11.693820 11.180681 5.071967 2.591308 29 C 12.209178 10.805578 10.182834 4.218836 3.507076 30 C 10.881577 9.433923 8.844778 2.834656 4.828398 31 C 14.598764 13.098542 12.548482 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203909 33 H 2.148073 3.227087 2.129524 7.349039 14.523695 34 H 5.898961 4.286029 4.496367 4.125130 11.235866 35 H 7.515010 7.021996 6.627652 5.553736 11.027612 36 H 6.057247 4.903718 4.051112 2.561358 9.696414 37 H 10.039074 8.014597 8.054806 3.345517 7.736194 38 H 11.859227 9.957871 9.806448 4.102644 5.627230 39 H 13.964182 12.180580 11.887453 5.843177 3.487070 40 H 12.529886 11.279817 10.551530 4.847626 3.489266 41 H 10.106938 8.806841 8.110546 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952370 12.116582 43 H 4.151384 2.776226 2.082903 5.064223 12.354621 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612094 1.516165 0.000000 15 C 4.733860 4.148417 2.692118 1.562799 0.000000 16 C 5.135420 5.062747 3.899768 2.590203 1.481175 17 C 5.873283 5.756853 4.988721 3.820901 2.452508 18 C 6.446918 5.898201 5.303716 4.366318 2.817750 19 C 5.908794 4.980184 4.497921 3.874426 2.430282 20 C 4.962115 3.929159 3.172672 2.669600 1.471204 21 C 5.507346 4.805589 2.594816 1.469419 1.578237 22 C 6.626135 6.180051 3.870022 2.618386 2.688002 23 C 8.501444 8.398478 6.064270 4.790682 4.901799 24 C 8.810888 8.385426 6.021026 4.834206 4.745744 25 C 10.214051 9.657927 7.295287 6.185319 5.980043 26 C 11.294251 10.884067 8.492247 7.339923 7.191223 27 C 12.587411 12.074363 9.688761 8.585267 8.365407 28 C 12.907222 12.178743 9.850798 8.844017 8.517360 29 C 11.982253 11.103921 8.846882 7.919593 7.529600 30 C 10.617993 9.800993 7.521616 6.551887 6.203148 31 C 14.304296 13.514313 11.206623 10.236483 9.873621 32 H 1.080538 3.135850 4.464264 4.895187 5.516712 33 H 3.149724 1.079865 2.881251 4.052970 4.429375 34 H 5.197868 5.478176 4.174151 2.767360 2.220291 35 H 7.509676 6.948084 6.340769 5.367478 3.807618 36 H 5.982677 4.912567 2.752881 2.177942 2.208630 37 H 9.265397 9.315597 7.003099 5.730340 5.880438 38 H 11.218145 11.004192 8.611651 7.405236 7.360586 39 H 13.435035 13.015387 10.612770 9.482981 9.299240 40 H 12.413948 11.378523 9.215786 8.391884 7.930380 41 H 9.946790 8.985455 6.790962 5.916726 5.504263 42 H 4.147587 2.668041 1.085381 2.173689 2.899330 43 H 3.891549 3.182350 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646717 2.647994 22 C 3.122324 4.173995 4.696525 4.618988 3.883265 23 C 4.786217 5.660616 6.399995 6.679885 6.159912 24 C 4.871950 5.629631 6.067505 6.226509 5.782662 25 C 6.121228 6.705882 6.956761 7.135494 6.839551 26 C 7.173887 7.732673 8.093636 8.394693 8.132290 27 C 8.379951 8.837830 9.065704 9.362245 9.189583 28 C 8.676009 9.047796 9.053149 9.244824 9.144816 29 C 7.835512 8.194358 8.058019 8.123294 8.022583 30 C 6.531776 6.990829 6.951255 6.992648 6.791924 31 C 10.036798 10.337411 10.259333 10.453229 10.421485 32 H 5.687586 6.360042 7.060132 6.670654 5.822024 33 H 5.510850 6.108056 5.998499 4.906523 3.911577 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391351 4.388036 3.711106 2.720456 37 H 5.619648 6.443302 7.270278 7.651879 7.172024 38 H 7.210834 7.831705 8.375004 8.754519 8.441049 39 H 9.229869 9.681151 9.979899 10.342300 10.178096 40 H 8.337648 8.617732 8.304353 8.276596 8.242192 41 H 5.999878 6.446919 6.264139 6.158229 5.942550 42 H 4.300112 5.231668 5.249866 4.237856 2.939468 43 H 4.683445 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339472 7.346271 9.049094 9.481729 10.915902 33 H 5.014366 6.460999 8.788466 8.612002 9.788732 34 H 2.959984 3.087634 4.335748 4.719751 6.058500 35 H 4.902220 5.340562 6.806811 6.389189 7.097586 36 H 1.084787 2.123878 4.473735 3.903871 4.933684 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478417 6.206918 7.348784 43 H 3.054079 4.067474 6.032203 6.075725 7.344304 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929673 13.252097 13.650152 12.783017 11.407891 33 H 11.075741 12.195946 12.177827 11.026696 9.779164 34 H 6.969117 8.247115 8.713367 8.012082 6.689588 35 H 8.171630 9.030379 8.948850 7.984191 7.003332 36 H 6.264248 7.322205 7.297138 6.197569 4.909169 37 H 2.913292 4.249065 5.290679 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628220 9.735046 9.742241 8.635579 7.371065 43 H 8.468427 9.671512 9.894826 8.958945 7.647854 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464784 4.164851 0.000000 34 H 10.104914 5.615481 6.075251 0.000000 35 H 10.069693 8.092425 6.992968 4.187331 0.000000 36 H 8.611038 6.910827 4.891512 3.968931 5.151657 37 H 6.630390 9.733331 9.761095 5.043109 7.621775 38 H 4.579740 11.774680 11.296377 6.846389 8.505936 39 H 2.672691 14.056937 13.177983 9.017494 9.920797 40 H 2.673503 13.263416 11.200768 8.633073 8.174189 41 H 4.595034 10.788729 8.889302 6.303721 6.365055 42 H 11.044043 5.197641 2.576500 4.785608 6.232285 43 H 11.248718 4.795000 3.549546 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628222 2.245093 0.000000 39 H 8.326093 4.696558 2.451927 0.000000 40 H 6.506353 6.336503 4.950084 4.296197 0.000000 41 H 4.090000 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481377 8.878858 10.711923 8.882064 43 H 3.188510 6.905885 8.533035 10.555694 9.373302 41 42 43 41 H 0.000000 42 H 6.532775 0.000000 43 H 6.992901 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193388 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027969301 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000026 -0.000017 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1971 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2821 127. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001066 0.000000109 -0.000000450 2 9 0.000000532 0.000001905 -0.000000403 3 9 0.000001407 -0.000000228 0.000000524 4 8 -0.000000501 -0.000000129 -0.000000239 5 1 -0.000000589 -0.000000050 -0.000000100 6 7 0.000000671 -0.000000515 0.000000436 7 7 -0.000000121 -0.000000528 0.000000008 8 7 0.000000308 -0.000000636 0.000000393 9 7 -0.000000211 -0.000000190 -0.000000027 10 7 -0.000000352 -0.000000186 -0.000000028 11 6 0.000000220 -0.000000167 0.000000117 12 6 0.000000755 -0.000000671 0.000000310 13 6 0.000000135 -0.000000849 0.000000407 14 6 -0.000000049 -0.000000367 0.000000112 15 6 0.000000388 0.000000089 0.000000205 16 6 0.000000186 0.000000914 -0.000000207 17 6 0.000000903 0.000001398 -0.000000174 18 6 0.000001305 0.000001233 0.000000108 19 6 0.000001272 0.000000793 0.000000286 20 6 0.000001236 0.000000168 0.000000395 21 6 0.000000131 -0.000000279 0.000000081 22 6 -0.000000378 -0.000000132 -0.000000066 23 6 -0.000001188 0.000000187 -0.000000531 24 6 -0.000000675 0.000000085 -0.000000213 25 6 -0.000000624 -0.000000004 -0.000000223 26 6 -0.000001070 0.000000113 -0.000000466 27 6 -0.000001004 0.000000118 -0.000000291 28 6 -0.000000495 -0.000000142 -0.000000116 29 6 -0.000000076 -0.000000235 0.000000109 30 6 -0.000000129 -0.000000310 -0.000000007 31 6 -0.000000421 -0.000000160 -0.000000179 32 1 -0.000000043 -0.000000017 0.000000026 33 1 0.000001161 -0.000000937 0.000000738 34 1 -0.000000182 0.000000957 -0.000000362 35 1 0.000001630 0.000001540 0.000000052 36 1 0.000000399 -0.000000595 0.000000339 37 1 -0.000001614 0.000000309 -0.000000655 38 1 -0.000001486 0.000000235 -0.000000602 39 1 -0.000001346 0.000000186 -0.000000534 40 1 0.000000360 -0.000000421 0.000000255 41 1 0.000000228 -0.000000341 0.000000172 42 1 0.000000578 -0.000001012 0.000000517 43 1 -0.000000182 -0.000001237 0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000063 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 29 33 78 DE= -5.00D-12 DEPred=-3.82D-12 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00054 0.00274 0.00315 0.00409 0.00834 Eigenvalues --- 0.01140 0.01381 0.01568 0.01618 0.01799 Eigenvalues --- 0.01845 0.01891 0.02012 0.02049 0.02113 Eigenvalues --- 0.02125 0.02163 0.02170 0.02197 0.02204 Eigenvalues --- 0.02229 0.02234 0.02256 0.02314 0.02382 Eigenvalues --- 0.02456 0.02566 0.02582 0.02602 0.02668 Eigenvalues --- 0.02883 0.03725 0.03885 0.05262 0.05680 Eigenvalues --- 0.05775 0.05920 0.06614 0.06760 0.07487 Eigenvalues --- 0.07877 0.08472 0.09243 0.10361 0.11979 Eigenvalues --- 0.13038 0.13414 0.15554 0.15769 0.15901 Eigenvalues --- 0.15981 0.15993 0.16001 0.16019 0.16134 Eigenvalues --- 0.16365 0.17858 0.19898 0.20507 0.20792 Eigenvalues --- 0.21995 0.22294 0.22872 0.22935 0.23490 Eigenvalues --- 0.23950 0.24323 0.24493 0.24784 0.24992 Eigenvalues --- 0.25223 0.25787 0.25868 0.27104 0.28674 Eigenvalues --- 0.29312 0.29839 0.31328 0.32371 0.32522 Eigenvalues --- 0.33078 0.34316 0.34446 0.34944 0.35005 Eigenvalues --- 0.35126 0.35319 0.35367 0.35457 0.35471 Eigenvalues --- 0.35515 0.35653 0.35697 0.35815 0.35984 Eigenvalues --- 0.36064 0.36354 0.36844 0.40260 0.42230 Eigenvalues --- 0.42762 0.43965 0.44775 0.46161 0.46346 Eigenvalues --- 0.46855 0.48123 0.48495 0.49213 0.49807 Eigenvalues --- 0.51039 0.51534 0.52342 0.52704 0.53761 Eigenvalues --- 0.54834 0.56517 0.58283 0.59065 0.60359 Eigenvalues --- 0.64949 0.67887 1.33797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-9.52333535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19084 0.80916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 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D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D111 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.737704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704800 5.287713 7.303587 2 9 0 -1.133240 7.890930 3.766130 3 9 0 3.822575 9.715664 3.919579 4 8 0 3.136775 5.682796 4.877093 5 1 0 3.383861 5.429996 3.961543 6 7 0 5.344246 7.383676 0.976043 7 7 0 4.519334 5.987264 2.532663 8 7 0 5.005889 7.108939 3.116846 9 7 0 2.010130 7.549711 8.469477 10 7 0 -0.422602 9.362523 15.450277 11 6 0 4.742457 6.202942 1.250433 12 6 0 5.487709 7.927075 2.170919 13 6 0 4.928923 7.269570 4.559363 14 6 0 3.522458 6.995632 5.054912 15 6 0 2.376009 8.048009 4.911730 16 6 0 1.037591 7.525807 4.551422 17 6 0 0.081563 8.356566 4.102343 18 6 0 0.274778 9.788459 4.207901 19 6 0 1.550868 10.215981 4.186946 20 6 0 2.585941 9.400612 4.372441 21 6 0 3.025135 7.624238 6.286461 22 6 0 2.275305 6.935008 7.356406 23 6 0 1.066981 5.490198 8.883089 24 6 0 1.322292 6.746505 9.352208 25 6 0 0.939917 7.292740 10.667432 26 6 0 0.257118 6.517400 11.611078 27 6 0 -0.095497 7.044561 12.840463 28 6 0 0.233015 8.368267 13.148865 29 6 0 0.915255 9.152616 12.215210 30 6 0 1.262888 8.615110 10.987775 31 6 0 -0.129861 8.918741 14.422291 32 1 0 4.461234 5.483680 0.494696 33 1 0 5.921473 8.890513 2.393954 34 1 0 0.833434 6.470110 4.665986 35 1 0 -0.580737 10.406701 4.473349 36 1 0 3.628610 8.430200 6.690202 37 1 0 0.550499 4.677663 9.371308 38 1 0 -0.004242 5.489157 11.389769 39 1 0 -0.624249 6.436079 13.564827 40 1 0 1.169616 10.178656 12.454656 41 1 0 1.791176 9.216191 10.258702 42 1 0 5.264828 8.271457 4.807237 43 1 0 5.590746 6.540338 5.033384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229227 0.000000 3 F 5.961815 5.283304 0.000000 4 O 2.845086 4.933875 4.201331 0.000000 5 H 3.742827 5.147677 4.308269 0.981423 0.000000 6 N 7.594501 7.071047 4.051920 4.794175 4.071017 7 N 5.583251 6.090729 4.038561 2.738708 1.908283 8 N 5.634080 6.222699 2.973151 2.936995 2.482607 9 N 2.563037 5.667335 5.355173 4.202371 5.167378 10 N 9.354062 11.797877 12.292405 11.747416 12.725759 11 C 6.834155 6.610737 4.506633 4.000178 3.129432 12 C 6.900791 6.810504 3.004918 4.229309 3.723965 13 C 4.674772 6.145334 2.759838 2.414663 2.475609 14 C 3.358185 4.913047 2.962706 1.379822 1.914649 15 C 3.713588 3.694848 2.420329 2.484793 2.961859 16 C 3.609522 2.337200 3.598728 2.812352 3.200838 17 C 4.722364 1.343727 3.984435 4.133231 4.414726 18 C 5.646677 2.403808 3.560238 5.049289 5.359411 19 C 5.833093 3.575945 2.341465 4.851924 5.129943 20 C 5.126790 4.059441 1.354107 3.792130 4.070787 21 C 2.870049 4.869833 3.257623 2.401662 3.216929 22 C 1.744089 5.042028 4.683788 2.908120 3.875443 23 C 1.715412 6.065291 7.077025 4.513218 5.439960 24 C 2.543862 6.208351 6.676884 4.944743 5.919674 25 C 3.990067 7.230753 7.727471 6.398916 7.376424 26 C 4.707695 8.084732 9.060935 7.371265 8.335128 27 C 6.081495 9.172610 10.102883 8.701566 9.672020 28 C 6.769286 9.493694 9.994005 9.168740 10.147322 29 C 6.299595 8.784939 8.808350 8.415626 9.384825 30 C 4.983984 7.643169 7.597540 7.032094 8.000714 31 C 8.199165 10.752532 11.250058 10.594955 11.573455 32 H 7.348287 6.913412 5.481551 4.582493 3.630790 33 H 7.407091 7.256101 2.722825 4.920363 4.568587 34 H 3.018987 2.587717 4.475009 2.443319 2.843018 35 H 6.279966 2.671053 4.491476 6.024798 6.383383 36 H 3.735306 5.613931 3.060457 3.328287 4.062845 37 H 2.445412 6.676682 8.112292 5.281769 6.153008 38 H 4.433767 8.072362 9.397427 7.233148 8.164637 39 H 6.778372 9.919180 11.115787 9.496813 10.454674 40 H 7.123290 9.275092 8.949866 9.027842 9.979260 41 H 4.916615 7.243067 6.675368 6.577023 7.518386 42 H 5.273356 6.493379 2.225705 3.351813 3.511002 43 H 4.671559 6.974382 3.801274 2.604184 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631976 6.149757 0.000000 10 N 15.705917 14.236568 13.662382 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436850 12 C 1.320452 2.198062 1.340252 7.204705 14.605945 13 C 3.609113 2.433019 1.453472 4.887414 12.313866 14 C 4.484045 2.893494 2.443257 3.775367 11.367906 15 C 4.974072 3.807948 3.319598 3.611057 10.982766 16 C 5.599180 4.308717 4.240186 4.037023 11.148575 17 C 6.198072 5.269848 5.174627 4.841719 11.403584 18 C 6.475136 5.939004 5.545596 5.117077 11.272036 19 C 5.720277 5.424988 4.768228 5.065569 11.466717 20 C 4.817862 4.332867 3.561521 4.532450 11.479166 21 C 5.799715 4.359280 3.772981 2.408598 9.944045 22 C 7.094275 5.403923 5.045812 1.298885 8.870303 23 C 9.187035 7.245255 7.168324 2.302650 7.767993 24 C 9.313551 7.569922 7.251206 1.377489 6.861097 25 C 10.645628 8.982815 8.577719 2.458129 5.386656 26 C 11.820883 10.043164 9.749499 3.742777 4.826613 27 C 13.056426 11.343072 10.980757 4.877947 3.505863 28 C 13.239021 11.693821 11.180682 5.071967 2.591308 29 C 12.209176 10.805580 10.182835 4.218836 3.507076 30 C 10.881576 9.433925 8.844780 2.834656 4.828398 31 C 14.598762 13.098544 12.548483 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203909 33 H 2.148074 3.227087 2.129524 7.349036 14.523693 34 H 5.898958 4.286031 4.496367 4.125129 11.235863 35 H 7.515002 7.021996 6.627649 5.553740 11.027614 36 H 6.057247 4.903719 4.051112 2.561358 9.696414 37 H 10.039073 8.014598 8.054806 3.345517 7.736194 38 H 11.859225 9.957870 9.806445 4.102644 5.627230 39 H 13.964180 12.180579 11.887451 5.843177 3.487070 40 H 12.529885 11.279820 10.551534 4.847626 3.489266 41 H 10.106937 8.806844 8.110549 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952370 12.116583 43 H 4.151385 2.776224 2.082903 5.064225 12.354624 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612092 1.516165 0.000000 15 C 4.733861 4.148414 2.692118 1.562800 0.000000 16 C 5.135419 5.062742 3.899768 2.590203 1.481175 17 C 5.873280 5.756845 4.988720 3.820901 2.452508 18 C 6.446914 5.898194 5.303715 4.366318 2.817750 19 C 5.908793 4.980178 4.497921 3.874427 2.430282 20 C 4.962115 3.929155 3.172672 2.669600 1.471204 21 C 5.507346 4.805587 2.594816 1.469419 1.578237 22 C 6.626135 6.180049 3.870022 2.618386 2.688002 23 C 8.501444 8.398477 6.064269 4.790682 4.901800 24 C 8.810888 8.385425 6.021026 4.834206 4.745743 25 C 10.214051 9.657925 7.295287 6.185319 5.980042 26 C 11.294251 10.884064 8.492244 7.339923 7.191226 27 C 12.587411 12.074360 9.688759 8.585266 8.365409 28 C 12.907222 12.178742 9.850799 8.844017 8.517358 29 C 11.982253 11.103921 8.846886 7.919594 7.529594 30 C 10.617993 9.800992 7.521621 6.551888 6.203142 31 C 14.304296 13.514311 11.206624 10.236483 9.873619 32 H 1.080538 3.135850 4.464264 4.895188 5.516713 33 H 3.149723 1.079865 2.881251 4.052968 4.429370 34 H 5.197868 5.478173 4.174150 2.767360 2.220290 35 H 7.509672 6.948077 6.340769 5.367478 3.807618 36 H 5.982677 4.912566 2.752881 2.177942 2.208629 37 H 9.265397 9.315595 7.003099 5.730340 5.880438 38 H 11.218145 11.004188 8.611646 7.405235 7.360592 39 H 13.435035 13.015384 10.612766 9.482981 9.299245 40 H 12.413948 11.378523 9.215793 8.391885 7.930371 41 H 9.946790 8.985455 6.790969 5.916727 5.504253 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891548 3.182351 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349249 1.330643 0.000000 21 C 2.640148 3.737818 4.070470 3.646719 2.647994 22 C 3.122325 4.173997 4.696528 4.618990 3.883265 23 C 4.786220 5.660622 6.400001 6.679890 6.159913 24 C 4.871952 5.629635 6.067509 6.226511 5.782662 25 C 6.121229 6.705885 6.956764 7.135496 6.839550 26 C 7.173895 7.732687 8.093650 8.394703 8.132294 27 C 8.379957 8.837842 9.065716 9.362253 9.189586 28 C 8.676007 9.047797 9.053150 9.244824 9.144814 29 C 7.835504 8.194348 8.058009 8.123286 8.022576 30 C 6.531767 6.990819 6.951245 6.992639 6.791917 31 C 10.036796 10.337411 10.259333 10.453228 10.421482 32 H 5.687586 6.360040 7.060129 6.670653 5.822025 33 H 5.510844 6.108047 5.998489 4.906513 3.911570 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391352 4.388038 3.711107 2.720456 37 H 5.619651 6.443308 7.270284 7.651883 7.172026 38 H 7.210850 7.831729 8.375028 8.754536 8.441057 39 H 9.229880 9.681169 9.979918 10.342313 10.178101 40 H 8.337635 8.617715 8.304334 8.276580 8.242181 41 H 5.999861 6.446897 6.264116 6.158210 5.942537 42 H 4.300112 5.231668 5.249866 4.237857 2.939468 43 H 4.683445 5.875084 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346271 9.049095 9.481730 10.915903 33 H 5.014364 6.460996 8.788464 8.612000 9.788729 34 H 2.959983 3.087634 4.335750 4.719751 6.058499 35 H 4.902223 5.340566 6.806819 6.389196 7.097592 36 H 1.084787 2.123878 4.473734 3.903870 4.933684 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725980 2.737202 2.160120 39 H 8.228263 6.870286 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478416 6.206918 7.348784 43 H 3.054080 4.067474 6.032202 6.075726 7.344305 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252098 13.650152 12.783016 11.407891 33 H 11.075737 12.195943 12.177824 11.026694 9.779163 34 H 6.969123 8.247120 8.713365 8.012073 6.689579 35 H 8.171649 9.030395 8.948853 7.984180 7.003321 36 H 6.264246 7.322204 7.297138 6.197571 4.909171 37 H 2.913293 4.249065 5.290679 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628217 9.735043 9.742241 8.635583 7.371070 43 H 8.468422 9.671508 9.894829 8.958953 7.647863 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464782 4.164851 0.000000 34 H 10.104911 5.615481 6.075246 0.000000 35 H 10.069695 8.092422 6.992957 4.187331 0.000000 36 H 8.611038 6.910828 4.891509 3.968930 5.151660 37 H 6.630390 9.733332 9.761093 5.043112 7.621783 38 H 4.579740 11.774681 11.296372 6.846403 8.505966 39 H 2.672691 14.056938 13.177978 9.017503 9.920821 40 H 2.673503 13.263416 11.200767 8.633060 8.174167 41 H 4.595034 10.788728 8.889302 6.303705 6.365029 42 H 11.044044 5.197641 2.576500 4.785608 6.232285 43 H 11.248721 4.794998 3.549549 4.771994 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628218 2.245094 0.000000 39 H 8.326090 4.696558 2.451927 0.000000 40 H 6.506357 6.336503 4.950084 4.296197 0.000000 41 H 4.090004 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481376 8.878852 10.711919 8.882071 43 H 3.188511 6.905884 8.533024 10.555687 9.373315 41 42 43 41 H 0.000000 42 H 6.532783 0.000000 43 H 6.992916 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193388 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027697748 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2709 1737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2759 1237. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001074 0.000000112 -0.000000402 2 9 0.000000571 0.000001941 -0.000000388 3 9 0.000001326 -0.000000268 0.000000516 4 8 -0.000000542 -0.000000115 -0.000000157 5 1 -0.000000572 -0.000000076 -0.000000172 6 7 0.000000751 -0.000000439 0.000000283 7 7 -0.000000071 -0.000000249 0.000000074 8 7 0.000000246 -0.000000728 0.000000231 9 7 -0.000000236 -0.000000163 0.000000025 10 7 -0.000000372 -0.000000158 -0.000000008 11 6 0.000000092 -0.000000383 0.000000222 12 6 0.000000765 -0.000000694 0.000000669 13 6 0.000000209 -0.000000867 0.000000279 14 6 -0.000000027 -0.000000291 0.000000095 15 6 0.000000503 0.000000171 0.000000108 16 6 0.000000277 0.000000858 -0.000000168 17 6 0.000000679 0.000001338 -0.000000174 18 6 0.000001381 0.000001316 0.000000076 19 6 0.000001438 0.000000621 0.000000330 20 6 0.000001144 0.000000263 0.000000354 21 6 0.000000153 -0.000000258 0.000000083 22 6 -0.000000385 -0.000000112 -0.000000098 23 6 -0.000001186 0.000000184 -0.000000470 24 6 -0.000000710 -0.000000015 -0.000000262 25 6 -0.000000644 -0.000000048 -0.000000220 26 6 -0.000001128 0.000000122 -0.000000441 27 6 -0.000001067 0.000000081 -0.000000399 28 6 -0.000000487 -0.000000112 -0.000000133 29 6 0.000000013 -0.000000283 0.000000084 30 6 -0.000000067 -0.000000244 0.000000048 31 6 -0.000000416 -0.000000185 -0.000000170 32 1 -0.000000051 -0.000000024 -0.000000035 33 1 0.000001181 -0.000000931 0.000000689 34 1 -0.000000187 0.000000916 -0.000000355 35 1 0.000001570 0.000001565 0.000000085 36 1 0.000000411 -0.000000614 0.000000333 37 1 -0.000001596 0.000000334 -0.000000667 38 1 -0.000001555 0.000000272 -0.000000625 39 1 -0.000001431 0.000000204 -0.000000567 40 1 0.000000435 -0.000000429 0.000000283 41 1 0.000000299 -0.000000365 0.000000222 42 1 0.000000568 -0.000001051 0.000000525 43 1 -0.000000210 -0.000001194 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000051 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 29 33 79 DE= 1.23D-11 DEPred=-1.74D-11 R=-7.07D-01 Trust test=-7.07D-01 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00105 0.00240 0.00419 0.00532 0.00846 Eigenvalues --- 0.01198 0.01384 0.01560 0.01625 0.01783 Eigenvalues --- 0.01841 0.01888 0.02012 0.02046 0.02098 Eigenvalues --- 0.02120 0.02164 0.02168 0.02195 0.02202 Eigenvalues --- 0.02227 0.02234 0.02257 0.02328 0.02371 Eigenvalues --- 0.02456 0.02558 0.02573 0.02599 0.02720 Eigenvalues --- 0.02825 0.03627 0.03843 0.05269 0.05640 Eigenvalues --- 0.05759 0.05831 0.06555 0.06627 0.07471 Eigenvalues --- 0.07972 0.08216 0.09212 0.10365 0.11184 Eigenvalues --- 0.12874 0.13088 0.15564 0.15756 0.15912 Eigenvalues --- 0.15954 0.15988 0.16001 0.16018 0.16115 Eigenvalues --- 0.16419 0.17843 0.19702 0.20658 0.20806 Eigenvalues --- 0.21998 0.22169 0.22801 0.22926 0.23440 Eigenvalues --- 0.23959 0.24285 0.24366 0.24758 0.24866 Eigenvalues --- 0.24980 0.25577 0.25879 0.27172 0.28462 Eigenvalues --- 0.28868 0.29802 0.31326 0.32107 0.32626 Eigenvalues --- 0.33071 0.34130 0.34360 0.34823 0.35008 Eigenvalues --- 0.35122 0.35287 0.35364 0.35431 0.35469 Eigenvalues --- 0.35532 0.35626 0.35673 0.35817 0.35982 Eigenvalues --- 0.36065 0.36321 0.36802 0.40201 0.42179 Eigenvalues --- 0.42764 0.43249 0.44187 0.46081 0.46379 Eigenvalues --- 0.46805 0.47828 0.48255 0.49220 0.49765 Eigenvalues --- 0.50880 0.51503 0.51955 0.52593 0.53583 Eigenvalues --- 0.55067 0.56384 0.57665 0.59118 0.60409 Eigenvalues --- 0.64890 0.67457 1.20789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-7.01786693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40294 0.59706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 0.00000 1.85462 R6 2.60748 -0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 -0.00000 0.00000 -0.00000 2.55747 R8 2.49529 0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 -0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 -0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 -0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 -0.00000 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-0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.302328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704768 5.287725 7.303575 2 9 0 -1.133241 7.890921 3.766102 3 9 0 3.822566 9.715669 3.919572 4 8 0 3.136775 5.682799 4.877096 5 1 0 3.383869 5.429995 3.961549 6 7 0 5.344260 7.383670 0.976054 7 7 0 4.519359 5.987255 2.532677 8 7 0 5.005896 7.108940 3.116856 9 7 0 2.010119 7.549715 8.469474 10 7 0 -0.422557 9.362508 15.450299 11 6 0 4.742485 6.202929 1.250448 12 6 0 5.487710 7.927078 2.170928 13 6 0 4.928920 7.269578 4.559372 14 6 0 3.522452 6.995636 5.054913 15 6 0 2.376002 8.048010 4.911720 16 6 0 1.037587 7.525804 4.551405 17 6 0 0.081559 8.356561 4.102323 18 6 0 0.274768 9.788454 4.207884 19 6 0 1.550857 10.215979 4.186935 20 6 0 2.585932 9.400614 4.372431 21 6 0 3.025120 7.624245 6.286458 22 6 0 2.275287 6.935016 7.356401 23 6 0 1.066953 5.490209 8.883078 24 6 0 1.322276 6.746511 9.352203 25 6 0 0.939912 7.292742 10.667432 26 6 0 0.257112 6.517402 11.611078 27 6 0 -0.095490 7.044559 12.840468 28 6 0 0.233034 8.368261 13.148876 29 6 0 0.915275 9.152610 12.215221 30 6 0 1.262895 8.615108 10.987781 31 6 0 -0.129828 8.918730 14.422308 32 1 0 4.461277 5.483659 0.494713 33 1 0 5.921460 8.890523 2.393959 34 1 0 0.833434 6.470106 4.665965 35 1 0 -0.580750 10.406693 4.473331 36 1 0 3.628590 8.430209 6.690200 37 1 0 0.550465 4.677676 9.371295 38 1 0 -0.004257 5.489162 11.389765 39 1 0 -0.624242 6.436077 13.564832 40 1 0 1.169646 10.178646 12.454672 41 1 0 1.791184 9.216189 10.258708 42 1 0 5.264817 8.271468 4.807243 43 1 0 5.590743 6.540353 5.033401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229210 0.000000 3 F 5.961814 5.283302 0.000000 4 O 2.845088 4.933877 4.201333 0.000000 5 H 3.742828 5.147683 4.308273 0.981423 0.000000 6 N 7.594499 7.071046 4.051922 4.794172 4.071015 7 N 5.583255 6.090744 4.038572 2.738710 1.908285 8 N 5.634082 6.222701 2.973156 2.936995 2.482606 9 N 2.563037 5.667349 5.355178 4.202369 5.167378 10 N 9.354062 11.797928 12.292415 11.747413 12.725758 11 C 6.834155 6.610748 4.506642 4.000178 3.129431 12 C 6.900790 6.810497 3.004916 4.229306 3.723962 13 C 4.674778 6.145335 2.759841 2.414664 2.475609 14 C 3.358187 4.913048 2.962709 1.379822 1.914649 15 C 3.713582 3.694848 2.420330 2.484793 2.961861 16 C 3.609511 2.337200 3.598727 2.812353 3.200841 17 C 4.722348 1.343727 3.984433 4.133233 4.414732 18 C 5.646660 2.403808 3.560238 5.049290 5.359417 19 C 5.833080 3.575944 2.341465 4.851925 5.129949 20 C 5.126783 4.059440 1.354107 3.792131 4.070791 21 C 2.870049 4.869833 3.257625 2.401662 3.216929 22 C 1.744089 5.042029 4.683791 2.908119 3.875443 23 C 1.715412 6.065288 7.077027 4.513219 5.439961 24 C 2.543862 6.208363 6.676888 4.944742 5.919673 25 C 3.990067 7.230777 7.727476 6.398915 7.376423 26 C 4.707695 8.084756 9.060940 7.371263 8.335127 27 C 6.081495 9.172643 10.102890 8.701564 9.672019 28 C 6.769286 9.493735 9.994013 9.168737 10.147321 29 C 6.299595 8.784981 8.808358 8.415624 9.384824 30 C 4.983984 7.643204 7.597547 7.032092 8.000713 31 C 8.199165 10.752580 11.250067 10.594952 11.573453 32 H 7.348288 6.913430 5.481562 4.582493 3.630791 33 H 7.407089 7.256086 2.722814 4.920359 4.568584 34 H 3.018979 2.587717 4.475008 2.443319 2.843018 35 H 6.279945 2.671054 4.491476 6.024798 6.383389 36 H 3.735308 5.613931 3.060460 3.328286 4.062845 37 H 2.445412 6.676676 8.112293 5.281770 6.153008 38 H 4.433767 8.072378 9.397431 7.233148 8.164636 39 H 6.778372 9.919212 11.115793 9.496811 10.454673 40 H 7.123290 9.275140 8.949875 9.027840 9.979259 41 H 4.916615 7.243102 6.675376 6.577021 7.518385 42 H 5.273362 6.493377 2.225705 3.351813 3.511002 43 H 4.671570 6.974385 3.801276 2.604187 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631977 6.149755 0.000000 10 N 15.705915 14.236566 13.662375 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436851 12 C 1.320452 2.198062 1.340252 7.204702 14.605938 13 C 3.609113 2.433019 1.453472 4.887410 12.313852 14 C 4.484043 2.893497 2.443257 3.775366 11.367904 15 C 4.974070 3.807957 3.319598 3.611064 10.982781 16 C 5.599176 4.308727 4.240187 4.037036 11.148605 17 C 6.198072 5.269864 5.174630 4.841731 11.403623 18 C 6.475142 5.939022 5.545602 5.117084 11.272071 19 C 5.720283 5.425005 4.768234 5.065573 11.466741 20 C 4.817865 4.332880 3.561525 4.532455 11.479182 21 C 5.799714 4.359284 3.772981 2.408598 9.944044 22 C 7.094273 5.403926 5.045811 1.298885 8.870303 23 C 9.187034 7.245257 7.168325 2.302650 7.767994 24 C 9.313550 7.569924 7.251204 1.377489 6.861097 25 C 10.645627 8.982816 8.577716 2.458129 5.386656 26 C 11.820881 10.043165 9.749496 3.742776 4.826613 27 C 13.056424 11.343072 10.980752 4.877946 3.505863 28 C 13.239020 11.693820 11.180676 5.071967 2.591308 29 C 12.209175 10.805580 10.182829 4.218836 3.507076 30 C 10.881574 9.433925 8.844775 2.834656 4.828398 31 C 14.598761 13.098542 12.548476 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594974 16.203915 33 H 2.148073 3.227087 2.129525 7.349030 14.523682 34 H 5.898949 4.286036 4.496364 4.125146 11.235896 35 H 7.515009 7.022014 6.627655 5.553746 11.027656 36 H 6.057247 4.903722 4.051112 2.561354 9.696407 37 H 10.039071 8.014600 8.054807 3.345517 7.736195 38 H 11.859223 9.957871 9.806443 4.102644 5.627230 39 H 13.964178 12.180579 11.887447 5.843177 3.487070 40 H 12.529883 11.279819 10.551526 4.847625 3.489266 41 H 10.106936 8.806844 8.110544 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952366 12.116569 43 H 4.151386 2.776221 2.082903 5.064216 12.354598 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612089 1.516165 0.000000 15 C 4.733866 4.148409 2.692118 1.562800 0.000000 16 C 5.135425 5.062735 3.899768 2.590203 1.481175 17 C 5.873292 5.756840 4.988721 3.820902 2.452508 18 C 6.446931 5.898192 5.303717 4.366319 2.817750 19 C 5.908809 4.980177 4.497922 3.874426 2.430282 20 C 4.962126 3.929153 3.172673 2.669600 1.471204 21 C 5.507348 4.805585 2.594816 1.469419 1.578238 22 C 6.626136 6.180047 3.870022 2.618386 2.688003 23 C 8.501445 8.398475 6.064270 4.790683 4.901799 24 C 8.810889 8.385422 6.021022 4.834206 4.745748 25 C 10.214052 9.657921 7.295281 6.185318 5.980051 26 C 11.294252 10.884060 8.492238 7.339922 7.191234 27 C 12.587412 12.074355 9.688750 8.585265 8.365419 28 C 12.907223 12.178736 9.850788 8.844015 8.517371 29 C 11.982254 11.103915 8.846874 7.919591 7.529608 30 C 10.617995 9.800987 7.521611 6.551886 6.203154 31 C 14.304298 13.514305 11.206612 10.236481 9.873633 32 H 1.080538 3.135850 4.464263 4.895190 5.516722 33 H 3.149724 1.079865 2.881252 4.052963 4.429359 34 H 5.197868 5.478162 4.174150 2.767360 2.220291 35 H 7.509690 6.948076 6.340770 5.367478 3.807618 36 H 5.982679 4.912565 2.752881 2.177942 2.208630 37 H 9.265398 9.315594 7.003101 5.730341 5.880437 38 H 11.218145 11.004185 8.611642 7.405234 7.360597 39 H 13.435035 13.015379 10.612758 9.482980 9.299254 40 H 12.413950 11.378516 9.215779 8.391882 7.930386 41 H 9.946792 8.985450 6.790958 5.916725 5.504265 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891546 3.182354 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640149 3.737818 4.070467 3.646715 2.647993 22 C 3.122328 4.173997 4.696524 4.618986 3.883265 23 C 4.786220 5.660618 6.399993 6.679882 6.159911 24 C 4.871962 5.629643 6.067513 6.226512 5.782665 25 C 6.121246 6.705903 6.956778 7.135504 6.839557 26 C 7.173911 7.732705 8.093663 8.394709 8.132301 27 C 8.379978 8.837866 9.065736 9.362265 9.189596 28 C 8.676033 9.047828 9.053178 9.244842 9.144827 29 C 7.835531 8.194382 8.058039 8.123306 8.022590 30 C 6.531790 6.990846 6.951269 6.992654 6.791928 31 C 10.036824 10.337447 10.259366 10.453250 10.421497 32 H 5.687597 6.360058 7.060152 6.670674 5.822040 33 H 5.510830 6.108033 5.998477 4.906502 3.911559 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479324 4.391351 4.388034 3.711103 2.720454 37 H 5.619650 6.443302 7.270274 7.651874 7.172023 38 H 7.210861 7.831740 8.375033 8.754538 8.441060 39 H 9.229899 9.681192 9.979936 10.342324 10.178110 40 H 8.337664 8.617753 8.304370 8.276605 8.242197 41 H 5.999885 6.446926 6.264142 6.158228 5.942549 42 H 4.300110 5.231665 5.249864 4.237854 2.939465 43 H 4.683446 5.875086 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339476 7.346274 9.049096 9.481733 10.915906 33 H 5.014359 6.460992 8.788461 8.611994 9.788722 34 H 2.959987 3.087641 4.335756 4.719767 6.058521 35 H 4.902218 5.340560 6.806807 6.389197 7.097605 36 H 1.084787 2.123878 4.473734 3.903868 4.933680 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870286 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402271 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478418 6.206915 7.348778 43 H 3.054079 4.067473 6.032205 6.075719 7.344292 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929677 13.252102 13.650157 12.783021 11.407896 33 H 11.075731 12.195935 12.177815 11.026685 9.779154 34 H 6.969145 8.247145 8.713395 8.012103 6.689606 35 H 8.171660 9.030416 8.948885 7.984215 7.003347 36 H 6.264242 7.322199 7.297131 6.197564 4.909165 37 H 2.913293 4.249065 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628211 9.735035 9.742230 8.635570 7.371060 43 H 8.468410 9.671493 9.894808 8.958930 7.647844 31 32 33 34 35 31 C 0.000000 32 H 15.061735 0.000000 33 H 13.464772 4.164851 0.000000 34 H 10.104943 5.615484 6.075231 0.000000 35 H 10.069733 8.092447 6.992946 4.187331 0.000000 36 H 8.611031 6.910831 4.891506 3.968933 5.151654 37 H 6.630390 9.733333 9.761090 5.043115 7.621768 38 H 4.579740 11.774684 11.296367 6.846420 8.505970 39 H 2.672691 14.056941 13.177971 9.017528 9.920840 40 H 2.673503 13.263421 11.200756 8.633091 8.174209 41 H 4.595033 10.788734 8.889293 6.303732 6.365058 42 H 11.044031 5.197641 2.576499 4.785606 6.232282 43 H 11.248697 4.794996 3.549554 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628216 2.245094 0.000000 39 H 8.326086 4.696558 2.451927 0.000000 40 H 6.506349 6.336503 4.950084 4.296197 0.000000 41 H 4.089997 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481379 8.878849 10.711911 8.882056 43 H 3.188508 6.905888 8.533018 10.555673 9.373289 41 42 43 41 H 0.000000 42 H 6.532772 0.000000 43 H 6.992895 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193378 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8022459642 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000022 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2252 181. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3117 2934. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000000998 0.000000131 -0.000000391 2 9 0.000000567 0.000001938 -0.000000363 3 9 0.000001340 -0.000000287 0.000000556 4 8 -0.000000539 -0.000000141 -0.000000321 5 1 -0.000000565 -0.000000021 -0.000000041 6 7 0.000000669 -0.000000532 0.000000584 7 7 -0.000000295 -0.000000509 0.000000041 8 7 0.000000406 -0.000000564 0.000000469 9 7 -0.000000291 -0.000000137 -0.000000120 10 7 -0.000000465 -0.000000094 0.000000056 11 6 0.000000210 -0.000000060 -0.000000021 12 6 0.000000868 -0.000000793 0.000000134 13 6 0.000000156 -0.000000782 0.000000400 14 6 -0.000000083 -0.000000402 0.000000114 15 6 0.000000540 0.000000326 0.000000137 16 6 0.000000278 0.000000883 -0.000000182 17 6 0.000000663 0.000001244 -0.000000168 18 6 0.000001375 0.000001300 0.000000126 19 6 0.000001600 0.000000714 0.000000280 20 6 0.000001041 0.000000154 0.000000329 21 6 0.000000030 -0.000000278 0.000000102 22 6 -0.000000278 -0.000000133 -0.000000062 23 6 -0.000001137 0.000000147 -0.000000499 24 6 -0.000000676 0.000000001 -0.000000211 25 6 -0.000000592 -0.000000041 -0.000000194 26 6 -0.000001081 0.000000088 -0.000000425 27 6 -0.000001051 0.000000118 -0.000000325 28 6 -0.000000519 -0.000000116 -0.000000147 29 6 -0.000000052 -0.000000239 0.000000107 30 6 -0.000000090 -0.000000252 0.000000043 31 6 -0.000000337 -0.000000265 -0.000000274 32 1 -0.000000112 0.000000000 0.000000020 33 1 0.000001188 -0.000000994 0.000000764 34 1 -0.000000197 0.000000921 -0.000000334 35 1 0.000001541 0.000001564 0.000000065 36 1 0.000000378 -0.000000616 0.000000341 37 1 -0.000001611 0.000000325 -0.000000656 38 1 -0.000001510 0.000000259 -0.000000614 39 1 -0.000001391 0.000000205 -0.000000562 40 1 0.000000358 -0.000000431 0.000000250 41 1 0.000000263 -0.000000355 0.000000187 42 1 0.000000610 -0.000001015 0.000000519 43 1 -0.000000209 -0.000001261 0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 RMS 0.000000635 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 0.000000073 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 29 30 33 80 DE= 4.55D-12 DEPred=-5.30D-12 R=-8.58D-01 Trust test=-8.58D-01 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00080 0.00147 0.00344 0.00419 0.00729 Eigenvalues --- 0.01221 0.01404 0.01568 0.01614 0.01831 Eigenvalues --- 0.01873 0.01984 0.01997 0.02071 0.02097 Eigenvalues --- 0.02129 0.02165 0.02173 0.02196 0.02209 Eigenvalues --- 0.02228 0.02234 0.02257 0.02295 0.02394 Eigenvalues --- 0.02471 0.02546 0.02570 0.02601 0.02792 Eigenvalues --- 0.03019 0.03526 0.03843 0.05210 0.05624 Eigenvalues --- 0.05775 0.05916 0.06580 0.06651 0.07485 Eigenvalues --- 0.07944 0.08372 0.09193 0.10206 0.11784 Eigenvalues --- 0.13047 0.13211 0.15577 0.15753 0.15900 Eigenvalues --- 0.15971 0.15990 0.16001 0.16018 0.16125 Eigenvalues --- 0.16396 0.17697 0.19818 0.20329 0.20586 Eigenvalues --- 0.21976 0.22307 0.22841 0.22986 0.23468 Eigenvalues --- 0.23947 0.24304 0.24525 0.24809 0.25000 Eigenvalues --- 0.25177 0.25769 0.25883 0.26828 0.28476 Eigenvalues --- 0.29031 0.29955 0.31506 0.32015 0.32456 Eigenvalues --- 0.33079 0.34143 0.34473 0.34863 0.34985 Eigenvalues --- 0.35129 0.35341 0.35363 0.35453 0.35471 Eigenvalues --- 0.35514 0.35655 0.35697 0.35822 0.35936 Eigenvalues --- 0.36055 0.36238 0.36816 0.40215 0.42208 Eigenvalues --- 0.42764 0.43666 0.44347 0.46126 0.46400 Eigenvalues --- 0.46802 0.47955 0.48251 0.49200 0.49727 Eigenvalues --- 0.50769 0.51612 0.51974 0.52472 0.53344 Eigenvalues --- 0.54593 0.56184 0.57222 0.59019 0.60415 Eigenvalues --- 0.64773 0.67685 1.32859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.16701351D-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: 0.76289 0.23711 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 -0.00000 0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 -0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 -0.00000 0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 -0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 -0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 -0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 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-0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 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=-2.321275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704814 5.287708 7.303591 2 9 0 -1.133246 7.890934 3.766158 3 9 0 3.822571 9.715661 3.919566 4 8 0 3.136778 5.682795 4.877091 5 1 0 3.383859 5.429997 3.961538 6 7 0 5.344249 7.383673 0.976038 7 7 0 4.519327 5.987267 2.532657 8 7 0 5.005887 7.108939 3.116840 9 7 0 2.010134 7.549710 8.469476 10 7 0 -0.422620 9.362529 15.450267 11 6 0 4.742452 6.202943 1.250428 12 6 0 5.487714 7.927072 2.170914 13 6 0 4.928924 7.269570 4.559357 14 6 0 3.522460 6.995630 5.054909 15 6 0 2.376012 8.048008 4.911732 16 6 0 1.037591 7.525807 4.551432 17 6 0 0.081560 8.356568 4.102364 18 6 0 0.274777 9.788461 4.207923 19 6 0 1.550867 10.215981 4.186958 20 6 0 2.585941 9.400611 4.372441 21 6 0 3.025142 7.624236 6.286461 22 6 0 2.275313 6.935006 7.356407 23 6 0 1.066993 5.490195 8.883091 24 6 0 1.322298 6.746503 9.352208 25 6 0 0.939918 7.292740 10.667430 26 6 0 0.257115 6.517401 11.611074 27 6 0 -0.095505 7.044564 12.840457 28 6 0 0.233006 8.368270 13.148858 29 6 0 0.915251 9.152618 12.215206 30 6 0 1.262889 8.615110 10.987773 31 6 0 -0.129875 8.918746 14.422283 32 1 0 4.461226 5.483682 0.494691 33 1 0 5.921484 8.890507 2.393948 34 1 0 0.833435 6.470110 4.665995 35 1 0 -0.580736 10.406703 4.473381 36 1 0 3.628619 8.430196 6.690202 37 1 0 0.550513 4.677659 9.371311 38 1 0 -0.004246 5.489158 11.389765 39 1 0 -0.624261 6.436083 13.564818 40 1 0 1.169612 10.178658 12.454652 41 1 0 1.791180 9.216190 10.258702 42 1 0 5.264827 8.271458 4.807230 43 1 0 5.590749 6.540340 5.033378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229225 0.000000 3 F 5.961819 5.283302 0.000000 4 O 2.845086 4.933878 4.201331 0.000000 5 H 3.742826 5.147681 4.308265 0.981423 0.000000 6 N 7.594503 7.071070 4.051917 4.794177 4.071019 7 N 5.583249 6.090735 4.038553 2.738707 1.908282 8 N 5.634079 6.222707 2.973147 2.936995 2.482607 9 N 2.563037 5.667316 5.355180 4.202372 5.167378 10 N 9.354062 11.797838 12.292413 11.747417 12.725760 11 C 6.834155 6.610752 4.506625 4.000179 3.129432 12 C 6.900793 6.810523 3.004919 4.229312 3.723967 13 C 4.674770 6.145337 2.759839 2.414663 2.475610 14 C 3.358184 4.913048 2.962708 1.379821 1.914648 15 C 3.713590 3.694848 2.420329 2.484793 2.961858 16 C 3.609522 2.337200 3.598726 2.812354 3.200839 17 C 4.722363 1.343727 3.984433 4.133234 4.414728 18 C 5.646675 2.403808 3.560238 5.049290 5.359413 19 C 5.833093 3.575944 2.341465 4.851925 5.129943 20 C 5.126792 4.059441 1.354107 3.792130 4.070785 21 C 2.870049 4.869830 3.257629 2.401663 3.216929 22 C 1.744090 5.042019 4.683794 2.908120 3.875443 23 C 1.715412 6.065278 7.077030 4.513218 5.439960 24 C 2.543862 6.208330 6.676890 4.944743 5.919674 25 C 3.990067 7.230726 7.727477 6.398917 7.376425 26 C 4.707695 8.084701 9.060940 7.371265 8.335129 27 C 6.081495 9.172575 10.102889 8.701567 9.672021 28 C 6.769286 9.493659 9.994012 9.168741 10.147323 29 C 6.299595 8.784907 8.808358 8.415627 9.384826 30 C 4.983984 7.643141 7.597548 7.032096 8.000714 31 C 8.199164 10.752494 11.250065 10.594956 11.573455 32 H 7.348288 6.913427 5.481541 4.582493 3.630790 33 H 7.407094 7.256122 2.722833 4.920366 4.568590 34 H 3.018988 2.587717 4.475007 2.443320 2.843019 35 H 6.279963 2.671053 4.491476 6.024799 6.383384 36 H 3.735305 5.613928 3.060468 3.328287 4.062845 37 H 2.445413 6.676670 8.112297 5.281769 6.153008 38 H 4.433767 8.072332 9.397432 7.233149 8.164637 39 H 6.778372 9.919143 11.115792 9.496813 10.454675 40 H 7.123290 9.275061 8.949875 9.027844 9.979261 41 H 4.916615 7.243044 6.675377 6.577024 7.518387 42 H 5.273354 6.493379 2.225708 3.351813 3.511002 43 H 4.671557 6.974386 3.801275 2.604186 2.692966 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203384 6.631975 6.149758 0.000000 10 N 15.705921 14.236568 13.662385 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436852 12 C 1.320452 2.198062 1.340252 7.204710 14.605951 13 C 3.609113 2.433020 1.453472 4.887416 12.313871 14 C 4.484048 2.893492 2.443258 3.775367 11.367908 15 C 4.974079 3.807946 3.319598 3.611054 10.982760 16 C 5.599192 4.308718 4.240190 4.037013 11.148558 17 C 6.198091 5.269852 5.174634 4.841703 11.403555 18 C 6.475155 5.939007 5.545602 5.117060 11.272004 19 C 5.720291 5.424987 4.768231 5.065559 11.466698 20 C 4.817869 4.332864 3.561521 4.532447 11.479160 21 C 5.799718 4.359278 3.772981 2.408598 9.944046 22 C 7.094278 5.403922 5.045812 1.298885 8.870303 23 C 9.187038 7.245254 7.168324 2.302650 7.767993 24 C 9.313555 7.569921 7.251207 1.377489 6.861097 25 C 10.645632 8.982815 8.577721 2.458129 5.386656 26 C 11.820886 10.043164 9.749501 3.742777 4.826613 27 C 13.056430 11.343072 10.980759 4.877947 3.505863 28 C 13.239026 11.693821 11.180684 5.071967 2.591308 29 C 12.209181 10.805580 10.182838 4.218836 3.507076 30 C 10.881580 9.433925 8.844782 2.834656 4.828398 31 C 14.598767 13.098544 12.548486 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203909 33 H 2.148074 3.227087 2.129524 7.349042 14.523701 34 H 5.898968 4.286032 4.496370 4.125120 11.235848 35 H 7.515023 7.021999 6.627655 5.553719 11.027571 36 H 6.057249 4.903717 4.051111 2.561360 9.696418 37 H 10.039076 8.014596 8.054806 3.345517 7.736194 38 H 11.859228 9.957870 9.806447 4.102644 5.627230 39 H 13.964184 12.180579 11.887454 5.843177 3.487070 40 H 12.529889 11.279820 10.551536 4.847626 3.489266 41 H 10.106941 8.806843 8.110551 2.454878 5.645766 42 H 3.933511 3.308622 2.067830 4.952372 12.116588 43 H 4.151383 2.776227 2.082903 5.064227 12.354632 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612096 1.516165 0.000000 15 C 4.733862 4.148421 2.692117 1.562799 0.000000 16 C 5.135426 5.062754 3.899769 2.590203 1.481176 17 C 5.873292 5.756862 4.988722 3.820901 2.452508 18 C 6.446925 5.898211 5.303716 4.366318 2.817750 19 C 5.908799 4.980191 4.497920 3.874426 2.430282 20 C 4.962116 3.929164 3.172671 2.669600 1.471204 21 C 5.507347 4.805591 2.594815 1.469419 1.578237 22 C 6.626136 6.180053 3.870022 2.618386 2.688001 23 C 8.501444 8.398480 6.064269 4.790681 4.901799 24 C 8.810889 8.385429 6.021027 4.834206 4.745741 25 C 10.214052 9.657930 7.295290 6.185320 5.980038 26 C 11.294252 10.884069 8.492247 7.339923 7.191221 27 C 12.587412 12.074365 9.688763 8.585267 8.365403 28 C 12.907223 12.178747 9.850803 8.844018 8.517353 29 C 11.982254 11.103926 8.846890 7.919595 7.529590 30 C 10.617994 9.800997 7.521624 6.551889 6.203138 31 C 14.304298 13.514317 11.206629 10.236484 9.873613 32 H 1.080538 3.135850 4.464264 4.895188 5.516714 33 H 3.149723 1.079865 2.881251 4.052973 4.429380 34 H 5.197874 5.478182 4.174151 2.767360 2.220291 35 H 7.509685 6.948094 6.340769 5.367477 3.807618 36 H 5.982677 4.912569 2.752879 2.177942 2.208630 37 H 9.265398 9.315598 7.003099 5.730339 5.880438 38 H 11.218146 11.004193 8.611649 7.405235 7.360588 39 H 13.435036 13.015389 10.612770 9.482982 9.299239 40 H 12.413950 11.378529 9.215796 8.391886 7.930367 41 H 9.946792 8.985461 6.790971 5.916728 5.504249 42 H 4.147587 2.668042 1.085381 2.173689 2.899328 43 H 3.891549 3.182348 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640146 3.737815 4.070466 3.646716 2.647995 22 C 3.122320 4.173989 4.696520 4.618985 3.883265 23 C 4.786214 5.660612 6.399992 6.679884 6.159912 24 C 4.871942 5.629618 6.067493 6.226502 5.782660 25 C 6.121216 6.705864 6.956743 7.135483 6.839546 26 C 7.173881 7.732663 8.093626 8.394688 8.132290 27 C 8.379942 8.837815 9.065689 9.362236 9.189581 28 C 8.675992 9.047770 9.053122 9.244807 9.144809 29 C 7.835490 8.194324 8.057982 8.123270 8.022572 30 C 6.531755 6.990797 6.951221 6.992625 6.791914 31 C 10.036779 10.337383 10.259303 10.453209 10.421476 32 H 5.687592 6.360051 7.060140 6.670658 5.822025 33 H 5.510858 6.108067 5.998510 4.906532 3.911583 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479322 4.391350 4.388035 3.711106 2.720459 37 H 5.619647 6.443299 7.270276 7.651878 7.172026 38 H 7.210836 7.831706 8.375005 8.754522 8.441052 39 H 9.229863 9.681141 9.979890 10.342295 10.178095 40 H 8.337621 8.617690 8.304307 8.276564 8.242176 41 H 5.999851 6.446879 6.264095 6.158198 5.942534 42 H 4.300111 5.231667 5.249864 4.237854 2.939466 43 H 4.683446 5.875086 6.284204 5.526971 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282123 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346272 9.049095 9.481730 10.915902 33 H 5.014369 6.461002 8.788468 8.612005 9.788736 34 H 2.959982 3.087629 4.335744 4.719742 6.058488 35 H 4.902217 5.340555 6.806806 6.389174 7.097563 36 H 1.084787 2.123879 4.473734 3.903872 4.933687 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307095 4.853333 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761016 4.149892 6.478416 6.206919 7.348787 43 H 3.054078 4.067474 6.032202 6.075728 7.344309 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929673 13.252098 13.650152 12.783016 11.407891 33 H 11.075744 12.195950 12.177832 11.026702 9.779170 34 H 6.969110 8.247105 8.713351 8.012061 6.689568 35 H 8.171617 9.030359 8.948815 7.984144 7.003289 36 H 6.264248 7.322207 7.297141 6.197574 4.909174 37 H 2.913292 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628220 9.735048 9.742246 8.635587 7.371073 43 H 8.468428 9.671515 9.894835 8.958958 7.647867 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464790 4.164851 0.000000 34 H 10.104896 5.615487 6.075258 0.000000 35 H 10.069654 8.092434 6.992978 4.187331 0.000000 36 H 8.611041 6.910828 4.891514 3.968930 5.151654 37 H 6.630389 9.733332 9.761097 5.043107 7.621771 38 H 4.579740 11.774681 11.296378 6.846390 8.505937 39 H 2.672691 14.056937 13.177986 9.017488 9.920784 40 H 2.673503 13.263416 11.200776 8.633048 8.174130 41 H 4.595034 10.788729 8.889309 6.303696 6.365001 42 H 11.044049 5.197640 2.576500 4.785607 6.232282 43 H 11.248729 4.795000 3.549543 4.771995 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628220 2.245093 0.000000 39 H 8.326093 4.696557 2.451927 0.000000 40 H 6.506360 6.336503 4.950084 4.296198 0.000000 41 H 4.090007 4.788004 4.288778 4.949116 2.476871 42 H 2.499591 7.481376 8.878856 10.711923 8.882075 43 H 3.188507 6.905884 8.533030 10.555695 9.373320 41 42 43 41 H 0.000000 42 H 6.532785 0.000000 43 H 6.992918 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193391 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8030044662 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2515 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2401 1986. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001136 0.000000136 -0.000000445 2 9 0.000000431 0.000001838 -0.000000476 3 9 0.000001268 -0.000000251 0.000000630 4 8 -0.000000588 -0.000000123 -0.000000226 5 1 -0.000000551 -0.000000109 -0.000000113 6 7 0.000000732 -0.000000371 0.000000030 7 7 0.000000170 -0.000000159 0.000000147 8 7 0.000000252 -0.000000801 0.000000060 9 7 -0.000000186 -0.000000196 0.000000150 10 7 -0.000000226 -0.000000310 -0.000000260 11 6 0.000000069 -0.000000563 0.000000322 12 6 0.000000586 -0.000000645 0.000001090 13 6 0.000000093 -0.000000883 0.000000216 14 6 0.000000208 -0.000000045 0.000000070 15 6 0.000000230 -0.000000051 0.000000147 16 6 0.000000261 0.000000911 -0.000000153 17 6 0.000000990 0.000001504 -0.000000129 18 6 0.000001246 0.000001158 0.000000045 19 6 0.000001371 0.000000717 0.000000305 20 6 0.000001402 0.000000238 0.000000359 21 6 0.000000082 -0.000000301 0.000000100 22 6 -0.000000346 -0.000000194 -0.000000122 23 6 -0.000001224 0.000000262 -0.000000479 24 6 -0.000000664 0.000000031 -0.000000279 25 6 -0.000000648 0.000000000 -0.000000231 26 6 -0.000001092 0.000000144 -0.000000488 27 6 -0.000001023 0.000000086 -0.000000360 28 6 -0.000000468 -0.000000153 -0.000000127 29 6 -0.000000008 -0.000000250 0.000000109 30 6 -0.000000121 -0.000000341 -0.000000026 31 6 -0.000000548 -0.000000013 0.000000126 32 1 -0.000000014 -0.000000044 -0.000000084 33 1 0.000001142 -0.000000908 0.000000645 34 1 -0.000000191 0.000000951 -0.000000370 35 1 0.000001612 0.000001590 0.000000052 36 1 0.000000386 -0.000000575 0.000000311 37 1 -0.000001605 0.000000315 -0.000000691 38 1 -0.000001537 0.000000252 -0.000000617 39 1 -0.000001380 0.000000189 -0.000000533 40 1 0.000000409 -0.000000421 0.000000281 41 1 0.000000255 -0.000000342 0.000000195 42 1 0.000000580 -0.000001069 0.000000530 43 1 -0.000000219 -0.000001204 0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001838 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000104 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 29 33 81 DE= -4.23D-11 DEPred=-2.32D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00104 0.00153 0.00312 0.00438 0.00727 Eigenvalues --- 0.01178 0.01460 0.01563 0.01609 0.01834 Eigenvalues --- 0.01860 0.01981 0.01992 0.02057 0.02102 Eigenvalues --- 0.02134 0.02161 0.02172 0.02192 0.02202 Eigenvalues --- 0.02231 0.02234 0.02279 0.02291 0.02389 Eigenvalues --- 0.02509 0.02570 0.02573 0.02616 0.02695 Eigenvalues --- 0.02946 0.03413 0.03860 0.05239 0.05614 Eigenvalues --- 0.05780 0.05913 0.06536 0.06669 0.07482 Eigenvalues --- 0.07884 0.08487 0.09208 0.10098 0.11470 Eigenvalues --- 0.12744 0.12957 0.15552 0.15756 0.15906 Eigenvalues --- 0.15955 0.15989 0.16001 0.16019 0.16150 Eigenvalues --- 0.16354 0.17813 0.19660 0.20458 0.20503 Eigenvalues --- 0.21981 0.22348 0.22787 0.22913 0.23460 Eigenvalues --- 0.23968 0.24327 0.24532 0.24802 0.24994 Eigenvalues --- 0.25078 0.25750 0.25884 0.26718 0.28597 Eigenvalues --- 0.29246 0.29945 0.31423 0.32348 0.32481 Eigenvalues --- 0.33072 0.34295 0.34524 0.34849 0.34965 Eigenvalues --- 0.35114 0.35337 0.35372 0.35470 0.35488 Eigenvalues --- 0.35502 0.35637 0.35721 0.35813 0.35923 Eigenvalues --- 0.36079 0.36234 0.36864 0.40168 0.42208 Eigenvalues --- 0.42759 0.43668 0.44212 0.46113 0.46416 Eigenvalues --- 0.46726 0.47687 0.48171 0.49129 0.49795 Eigenvalues --- 0.50828 0.51505 0.52314 0.52793 0.53538 Eigenvalues --- 0.54409 0.56425 0.57232 0.58955 0.60341 Eigenvalues --- 0.64702 0.67627 1.32337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.53441801D-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: 0.41180 0.58820 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 -0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 -0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 -0.00000 -0.00000 2.79901 R24 2.78017 0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 -0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 -0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64415 -0.00000 -0.00000 0.00000 0.00000 2.64415 R38 2.64264 -0.00000 -0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 0.00000 -0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 0.00000 -0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 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-0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000024 0.000004 NO Predicted change in Energy=-3.240777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704781 5.287718 7.303582 2 9 0 -1.133233 7.890939 3.766103 3 9 0 3.822585 9.715666 3.919592 4 8 0 3.136768 5.682797 4.877094 5 1 0 3.383857 5.429996 3.961544 6 7 0 5.344246 7.383674 0.976049 7 7 0 4.519339 5.987259 2.532668 8 7 0 5.005890 7.108935 3.116852 9 7 0 2.010125 7.549711 8.469477 10 7 0 -0.422583 9.362516 15.450288 11 6 0 4.742461 6.202938 1.250439 12 6 0 5.487707 7.927074 2.170926 13 6 0 4.928922 7.269565 4.559369 14 6 0 3.522454 6.995631 5.054914 15 6 0 2.376008 8.048012 4.911728 16 6 0 1.037591 7.525812 4.551413 17 6 0 0.081569 8.356573 4.102325 18 6 0 0.274785 9.788466 4.207883 19 6 0 1.550876 10.215986 4.186938 20 6 0 2.585946 9.400615 4.372441 21 6 0 3.025128 7.624239 6.286462 22 6 0 2.275295 6.935010 7.356405 23 6 0 1.066965 5.490203 8.883084 24 6 0 1.322283 6.746507 9.352207 25 6 0 0.939914 7.292740 10.667434 26 6 0 0.257141 6.517391 11.611091 27 6 0 -0.095469 7.044550 12.840478 28 6 0 0.233022 8.368263 13.148871 29 6 0 0.915237 9.152621 12.215205 30 6 0 1.262865 8.615117 10.987768 31 6 0 -0.129848 8.918736 14.422300 32 1 0 4.461241 5.483676 0.494701 33 1 0 5.921468 8.890513 2.393961 34 1 0 0.833431 6.470117 4.665976 35 1 0 -0.580731 10.406710 4.473323 36 1 0 3.628604 8.430199 6.690204 37 1 0 0.550477 4.677670 9.371302 38 1 0 -0.004201 5.489141 11.389790 39 1 0 -0.624200 6.436061 13.564851 40 1 0 1.169582 10.178667 12.454644 41 1 0 1.791133 9.216204 10.258686 42 1 0 5.264829 8.271451 4.807245 43 1 0 5.590740 6.540331 5.033390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229229 0.000000 3 F 5.961812 5.283305 0.000000 4 O 2.845087 4.933872 4.201332 0.000000 5 H 3.742827 5.147673 4.308273 0.981423 0.000000 6 N 7.594499 7.071029 4.051923 4.794173 4.071016 7 N 5.583253 6.090724 4.038569 2.738710 1.908285 8 N 5.634080 6.222691 2.973155 2.936995 2.482607 9 N 2.563037 5.667350 5.355168 4.202370 5.167378 10 N 9.354062 11.797912 12.292401 11.747414 12.725758 11 C 6.834155 6.610725 4.506641 4.000178 3.129431 12 C 6.900789 6.810487 3.004917 4.229307 3.723963 13 C 4.674773 6.145331 2.759838 2.414663 2.475608 14 C 3.358186 4.913046 2.962705 1.379821 1.914649 15 C 3.713588 3.694847 2.420329 2.484793 2.961860 16 C 3.609521 2.337200 3.598729 2.812351 3.200837 17 C 4.722365 1.343727 3.984436 4.133230 4.414723 18 C 5.646678 2.403808 3.560238 5.049288 5.359409 19 C 5.833094 3.575945 2.341465 4.851925 5.129944 20 C 5.126788 4.059440 1.354107 3.792130 4.070788 21 C 2.870049 4.869836 3.257618 2.401662 3.216929 22 C 1.744089 5.042036 4.683784 2.908119 3.875443 23 C 1.715412 6.065303 7.077022 4.513218 5.439960 24 C 2.543862 6.208369 6.676880 4.944742 5.919673 25 C 3.990067 7.230777 7.727466 6.398916 7.376423 26 C 4.707695 8.084776 9.060933 7.371263 8.335127 27 C 6.081495 9.172656 10.102881 8.701564 9.672019 28 C 6.769286 9.493725 9.994000 9.168739 10.147322 29 C 6.299595 8.784952 8.808342 8.415626 9.384825 30 C 4.983984 7.643177 7.597531 7.032094 8.000714 31 C 8.199164 10.752566 11.250053 10.594954 11.573454 32 H 7.348288 6.913402 5.481560 4.582493 3.630791 33 H 7.407088 7.256081 2.722818 4.920360 4.568585 34 H 3.018986 2.587716 4.475011 2.443318 2.843017 35 H 6.279969 2.671052 4.491476 6.024798 6.383381 36 H 3.735306 5.613934 3.060449 3.328287 4.062845 37 H 2.445413 6.676693 8.112289 5.281770 6.153008 38 H 4.433767 8.072419 9.397429 7.233146 8.164635 39 H 6.778372 9.919236 11.115787 9.496811 10.454673 40 H 7.123290 9.275096 8.949855 9.027842 9.979260 41 H 4.916615 7.243057 6.675356 6.577024 7.518387 42 H 5.273358 6.493378 2.225703 3.351813 3.511002 43 H 4.671561 6.974380 3.801273 2.604184 2.692960 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203377 6.631977 6.149755 0.000000 10 N 15.705913 14.236567 13.662379 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436850 12 C 1.320452 2.198062 1.340252 7.204702 14.605940 13 C 3.609113 2.433019 1.453472 4.887413 12.313861 14 C 4.484043 2.893496 2.443257 3.775366 11.367905 15 C 4.974068 3.807952 3.319597 3.611060 10.982772 16 C 5.599170 4.308717 4.240183 4.037031 11.148590 17 C 6.198057 5.269846 5.174620 4.841732 11.403611 18 C 6.475122 5.939003 5.545591 5.117090 11.272064 19 C 5.720267 5.424990 4.768225 5.065577 11.466735 20 C 4.817857 4.332871 3.561521 4.532452 11.479172 21 C 5.799712 4.359282 3.772981 2.408598 9.944045 22 C 7.094272 5.403925 5.045811 1.298885 8.870303 23 C 9.187033 7.245256 7.168324 2.302650 7.767993 24 C 9.313549 7.569923 7.251205 1.377489 6.861097 25 C 10.645626 8.982816 8.577717 2.458129 5.386656 26 C 11.820880 10.043163 9.749495 3.742776 4.826613 27 C 13.056423 11.343071 10.980752 4.877946 3.505863 28 C 13.239019 11.693821 11.180679 5.071967 2.591308 29 C 12.209174 10.805581 10.182835 4.218836 3.507076 30 C 10.881573 9.433927 8.844780 2.834656 4.828398 31 C 14.598759 13.098543 12.548480 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203910 33 H 2.148074 3.227087 2.129524 7.349031 14.523685 34 H 5.898949 4.286032 4.496364 4.125136 11.235876 35 H 7.514987 7.021994 6.627644 5.553758 11.027652 36 H 6.057245 4.903721 4.051112 2.561356 9.696411 37 H 10.039071 8.014599 8.054806 3.345517 7.736194 38 H 11.859222 9.957868 9.806439 4.102644 5.627230 39 H 13.964177 12.180578 11.887445 5.843177 3.487070 40 H 12.529882 11.279822 10.551534 4.847626 3.489266 41 H 10.106935 8.806847 8.110552 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952369 12.116577 43 H 4.151386 2.776221 2.082902 5.064222 12.354616 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612090 1.516165 0.000000 15 C 4.733861 4.148409 2.692119 1.562800 0.000000 16 C 5.135415 5.062733 3.899767 2.590203 1.481175 17 C 5.873272 5.756831 4.988718 3.820900 2.452507 18 C 6.446907 5.898180 5.303714 4.366319 2.817750 19 C 5.908790 4.980167 4.497921 3.874427 2.430283 20 C 4.962116 3.929149 3.172672 2.669600 1.471204 21 C 5.507346 4.805584 2.594817 1.469419 1.578237 22 C 6.626135 6.180047 3.870022 2.618385 2.688003 23 C 8.501444 8.398475 6.064269 4.790682 4.901801 24 C 8.810887 8.385422 6.021024 4.834206 4.745746 25 C 10.214051 9.657922 7.295285 6.185319 5.980046 26 C 11.294251 10.884059 8.492237 7.339921 7.191235 27 C 12.587410 12.074355 9.688751 8.585265 8.365418 28 C 12.907221 12.178737 9.850795 8.844016 8.517363 29 C 11.982253 11.103918 8.846886 7.919593 7.529594 30 C 10.617993 9.800990 7.521622 6.551888 6.203141 31 C 14.304296 13.514307 11.206620 10.236482 9.873624 32 H 1.080538 3.135850 4.464263 4.895188 5.516715 33 H 3.149724 1.079865 2.881252 4.052964 4.429362 34 H 5.197865 5.478165 4.174149 2.767360 2.220290 35 H 7.509664 6.948063 6.340769 5.367479 3.807619 36 H 5.982677 4.912564 2.752882 2.177941 2.208629 37 H 9.265398 9.315594 7.003099 5.730340 5.880439 38 H 11.218144 11.004182 8.611635 7.405232 7.360605 39 H 13.435034 13.015378 10.612756 9.482979 9.299256 40 H 12.413948 11.378521 9.215795 8.391885 7.930368 41 H 9.946790 8.985454 6.790975 5.916728 5.504246 42 H 4.147587 2.668042 1.085381 2.173690 2.899333 43 H 3.891547 3.182354 1.092924 2.117917 3.552803 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762850 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349249 1.330643 0.000000 21 C 2.640149 3.737821 4.070473 3.646721 2.647993 22 C 3.122329 4.174004 4.696535 4.618994 3.883265 23 C 4.786225 5.660631 6.400010 6.679895 6.159913 24 C 4.871960 5.629649 6.067524 6.226520 5.782664 25 C 6.121240 6.705904 6.956784 7.135508 6.839553 26 C 7.173916 7.732721 8.093685 8.394725 8.132304 27 C 8.379979 8.837877 9.065753 9.362276 9.189596 28 C 8.676021 9.047821 9.053176 9.244840 9.144819 29 C 7.835508 8.194358 8.058020 8.123291 8.022575 30 C 6.531768 6.990824 6.951251 6.992641 6.791914 31 C 10.036810 10.337437 10.259361 10.453245 10.421488 32 H 5.687584 6.360033 7.060123 6.670652 5.822028 33 H 5.510831 6.108029 5.998471 4.906497 3.911559 34 H 1.081342 2.107538 3.396083 3.843923 3.427141 35 H 3.305243 2.186170 1.088390 2.159200 3.324192 36 H 3.479324 4.391354 4.388041 3.711109 2.720454 37 H 5.619655 6.443316 7.270291 7.651887 7.172026 38 H 7.210879 7.831773 8.375072 8.754565 8.441071 39 H 9.229907 9.681212 9.979962 10.342342 10.178114 40 H 8.337633 8.617716 8.304336 8.276578 8.242175 41 H 5.999852 6.446887 6.264106 6.158199 5.942526 42 H 4.300113 5.231667 5.249867 4.237859 2.939469 43 H 4.683444 5.875082 6.284204 5.526973 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127296 3.772685 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346272 9.049095 9.481730 10.915903 33 H 5.014359 6.460992 8.788460 8.611995 9.788724 34 H 2.959984 3.087637 4.335755 4.719759 6.058509 35 H 4.902228 5.340575 6.806830 6.389215 7.097618 36 H 1.084787 2.123878 4.473734 3.903869 4.933682 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761019 4.149892 6.478416 6.206916 7.348781 43 H 3.054081 4.067474 6.032202 6.075723 7.344300 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252100 13.650153 12.783017 11.407891 33 H 11.075730 12.195935 12.177818 11.026690 9.779159 34 H 6.969143 8.247139 8.713377 8.012077 6.689580 35 H 8.171693 9.030442 8.948888 7.984197 7.003331 36 H 6.264241 7.322199 7.297135 6.197571 4.909172 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628209 9.735036 9.742237 8.635583 7.371071 43 H 8.468409 9.671496 9.894822 8.958954 7.647866 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464775 4.164852 0.000000 34 H 10.104924 5.615479 6.075236 0.000000 35 H 10.069732 8.092415 6.992939 4.187330 0.000000 36 H 8.611035 6.910828 4.891505 3.968931 5.151666 37 H 6.630389 9.733333 9.761090 5.043115 7.621793 38 H 4.579740 11.774683 11.296363 6.846431 8.506021 39 H 2.672691 14.056940 13.177969 9.017528 9.920878 40 H 2.673503 13.263416 11.200763 8.633058 8.174172 41 H 4.595033 10.788728 8.889300 6.303697 6.365020 42 H 11.044039 5.197641 2.576500 4.785608 6.232288 43 H 11.248714 4.794996 3.549553 4.771992 7.304083 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628212 2.245094 0.000000 39 H 8.326085 4.696558 2.451927 0.000000 40 H 6.506358 6.336502 4.950084 4.296197 0.000000 41 H 4.090008 4.788003 4.288778 4.949116 2.476871 42 H 2.499595 7.481377 8.878842 10.711908 8.882074 43 H 3.188513 6.905884 8.533005 10.555670 9.373320 41 42 43 41 H 0.000000 42 H 6.532790 0.000000 43 H 6.992927 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193384 0.0637134 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8025120293 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000038 0.000028 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2787 1408. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 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 -0.000001039 0.000000087 -0.000000408 2 9 0.000000599 0.000001952 -0.000000331 3 9 0.000001320 -0.000000294 0.000000460 4 8 -0.000000572 -0.000000135 -0.000000102 5 1 -0.000000547 -0.000000049 -0.000000208 6 7 0.000000690 -0.000000588 0.000000548 7 7 -0.000000278 -0.000000533 0.000000020 8 7 0.000000296 -0.000000573 0.000000429 9 7 -0.000000306 -0.000000149 -0.000000063 10 7 -0.000000381 -0.000000226 -0.000000195 11 6 0.000000223 -0.000000021 0.000000059 12 6 0.000000879 -0.000000769 0.000000190 13 6 0.000000158 -0.000000893 0.000000444 14 6 -0.000000012 -0.000000362 -0.000000004 15 6 0.000000607 0.000000186 0.000000172 16 6 0.000000213 0.000000839 -0.000000229 17 6 0.000000588 0.000001323 -0.000000187 18 6 0.000001414 0.000001368 0.000000132 19 6 0.000001472 0.000000505 0.000000357 20 6 0.000001104 0.000000442 0.000000250 21 6 0.000000077 -0.000000269 0.000000154 22 6 -0.000000367 -0.000000111 -0.000000040 23 6 -0.000001135 0.000000182 -0.000000466 24 6 -0.000000703 -0.000000020 -0.000000251 25 6 -0.000000615 -0.000000040 -0.000000200 26 6 -0.000001139 0.000000125 -0.000000423 27 6 -0.000001073 0.000000167 -0.000000407 28 6 -0.000000529 -0.000000114 -0.000000107 29 6 -0.000000013 -0.000000324 0.000000142 30 6 -0.000000042 -0.000000253 0.000000072 31 6 -0.000000396 -0.000000129 -0.000000066 32 1 -0.000000065 0.000000000 0.000000023 33 1 0.000001194 -0.000000952 0.000000728 34 1 -0.000000178 0.000000865 -0.000000359 35 1 0.000001568 0.000001578 0.000000134 36 1 0.000000436 -0.000000584 0.000000319 37 1 -0.000001596 0.000000322 -0.000000671 38 1 -0.000001576 0.000000271 -0.000000641 39 1 -0.000001470 0.000000219 -0.000000596 40 1 0.000000447 -0.000000445 0.000000281 41 1 0.000000338 -0.000000371 0.000000224 42 1 0.000000573 -0.000001005 0.000000519 43 1 -0.000000163 -0.000001223 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001952 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000102 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 29 33 82 DE= 8.41D-11 DEPred=-3.24D-11 R=-2.60D+00 Trust test=-2.60D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00057 0.00249 0.00295 0.00421 0.00732 Eigenvalues --- 0.01036 0.01467 0.01475 0.01620 0.01717 Eigenvalues --- 0.01833 0.01874 0.01964 0.01997 0.02086 Eigenvalues --- 0.02114 0.02142 0.02168 0.02186 0.02197 Eigenvalues --- 0.02233 0.02234 0.02266 0.02287 0.02364 Eigenvalues --- 0.02419 0.02549 0.02570 0.02584 0.02742 Eigenvalues --- 0.02835 0.03551 0.03814 0.05328 0.05481 Eigenvalues --- 0.05738 0.05888 0.06506 0.06667 0.07367 Eigenvalues --- 0.07900 0.08078 0.09160 0.10083 0.11342 Eigenvalues --- 0.12588 0.13158 0.15237 0.15686 0.15808 Eigenvalues --- 0.15957 0.15987 0.16001 0.16015 0.16045 Eigenvalues --- 0.16401 0.17329 0.19162 0.20047 0.20681 Eigenvalues --- 0.21724 0.22196 0.22228 0.22970 0.23322 Eigenvalues --- 0.23748 0.24099 0.24346 0.24712 0.24868 Eigenvalues --- 0.25007 0.25287 0.25901 0.26099 0.27776 Eigenvalues --- 0.28546 0.29768 0.30356 0.31697 0.32473 Eigenvalues --- 0.33080 0.33883 0.34388 0.34814 0.34967 Eigenvalues --- 0.35109 0.35259 0.35361 0.35422 0.35470 Eigenvalues --- 0.35490 0.35598 0.35664 0.35802 0.35874 Eigenvalues --- 0.36027 0.36196 0.36665 0.40202 0.41899 Eigenvalues --- 0.42501 0.42771 0.44138 0.46025 0.46119 Eigenvalues --- 0.46785 0.47526 0.48026 0.48513 0.49210 Eigenvalues --- 0.50666 0.51190 0.51588 0.52732 0.53219 Eigenvalues --- 0.54055 0.56203 0.56882 0.59060 0.60184 Eigenvalues --- 0.64638 0.67423 1.28182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.64665233D-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: 0.14062 0.85938 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 0.00000 0.00000 2.60749 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 -0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 -0.00000 0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 -0.00000 0.00000 2.77680 R23 2.79901 0.00000 0.00000 -0.00000 -0.00000 2.79901 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 -0.00000 -0.00000 2.73768 R29 2.54350 -0.00000 -0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 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0.00181 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 -0.00000 -0.00001 -0.00001 -3.13983 D93 3.14124 -0.00000 -0.00000 0.00001 0.00001 3.14124 D94 -0.00008 -0.00000 -0.00000 0.00001 0.00001 -0.00008 D95 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D99 3.13994 0.00000 0.00000 0.00000 0.00001 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14138 D108 -0.00056 0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-3.384734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704705 5.287758 7.303555 2 9 0 -1.133232 7.890862 3.765995 3 9 0 3.822549 9.715689 3.919594 4 8 0 3.136782 5.682811 4.877117 5 1 0 3.383902 5.429991 3.961581 6 7 0 5.344262 7.383674 0.976078 7 7 0 4.519416 5.987242 2.532715 8 7 0 5.005909 7.108951 3.116883 9 7 0 2.010100 7.549730 8.469476 10 7 0 -0.422455 9.362470 15.450355 11 6 0 4.742533 6.202912 1.250483 12 6 0 5.487690 7.927099 2.170947 13 6 0 4.928916 7.269603 4.559396 14 6 0 3.522444 6.995655 5.054921 15 6 0 2.375980 8.048009 4.911698 16 6 0 1.037581 7.525782 4.551357 17 6 0 0.081553 8.356523 4.102244 18 6 0 0.274739 9.788418 4.207797 19 6 0 1.550822 10.215964 4.186878 20 6 0 2.585904 9.400615 4.372410 21 6 0 3.025082 7.624269 6.286452 22 6 0 2.275250 6.935038 7.356393 23 6 0 1.066903 5.490234 8.883065 24 6 0 1.322250 6.746528 9.352201 25 6 0 0.939908 7.292749 10.667440 26 6 0 0.257059 6.517424 11.611063 27 6 0 -0.095517 7.044570 12.840465 28 6 0 0.233083 8.368245 13.148908 29 6 0 0.915371 9.152579 12.215275 30 6 0 1.262965 8.615088 10.987823 31 6 0 -0.129751 8.918703 14.422354 32 1 0 4.461353 5.483625 0.494754 33 1 0 5.921402 8.890564 2.393967 34 1 0 0.833440 6.470083 4.665920 35 1 0 -0.580795 10.406649 4.473215 36 1 0 3.628533 8.430248 6.690192 37 1 0 0.550410 4.677701 9.371277 38 1 0 -0.004372 5.489206 11.389722 39 1 0 -0.624307 6.436100 13.564811 40 1 0 1.169800 10.178595 12.454753 41 1 0 1.791289 9.216158 10.258767 42 1 0 5.264804 8.271497 4.807262 43 1 0 5.590738 6.540386 5.033440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229184 0.000000 3 F 5.961798 5.283308 0.000000 4 O 2.845086 4.933872 4.201338 0.000000 5 H 3.742823 5.147683 4.308292 0.981424 0.000000 6 N 7.594485 7.070983 4.051937 4.794164 4.071009 7 N 5.583260 6.090745 4.038611 2.738718 1.908292 8 N 5.634085 6.222683 2.973175 2.936995 2.482605 9 N 2.563036 5.667419 5.355164 4.202361 5.167373 10 N 9.354060 11.798098 12.292408 11.747401 12.725749 11 C 6.834149 6.610718 4.506676 4.000177 3.129431 12 C 6.900780 6.810441 3.004915 4.229297 3.723955 13 C 4.674789 6.145330 2.759843 2.414663 2.475605 14 C 3.358190 4.913048 2.962705 1.379822 1.914652 15 C 3.713567 3.694847 2.420328 2.484790 2.961866 16 C 3.609488 2.337200 3.598731 2.812349 3.200843 17 C 4.722323 1.343728 3.984438 4.133230 4.414735 18 C 5.646633 2.403807 3.560239 5.049286 5.359422 19 C 5.833058 3.575946 2.341465 4.851925 5.129959 20 C 5.126765 4.059441 1.354107 3.792132 4.070802 21 C 2.870048 4.869841 3.257608 2.401658 3.216929 22 C 1.744089 5.042054 4.683775 2.908113 3.875439 23 C 1.715412 6.065312 7.077012 4.513214 5.439955 24 C 2.543861 6.208429 6.676873 4.944734 5.919667 25 C 3.990066 7.230877 7.727463 6.398906 7.376417 26 C 4.707694 8.084821 9.060922 7.371256 8.335120 27 C 6.081493 9.172735 10.102874 8.701555 9.672012 28 C 6.769285 9.493880 9.994004 9.168727 10.147314 29 C 6.299594 8.785160 8.808355 8.415612 9.384816 30 C 4.983983 7.643366 7.597543 7.032081 8.000706 31 C 8.199164 10.752740 11.250059 10.594941 11.573445 32 H 7.348282 6.913407 5.481603 4.582496 3.630794 33 H 7.407078 7.256013 2.722784 4.920348 4.568576 34 H 3.018959 2.587716 4.475012 2.443315 2.843016 35 H 6.279918 2.671054 4.491476 6.024795 6.383394 36 H 3.735315 5.613935 3.060428 3.328284 4.062845 37 H 2.445412 6.676694 8.112279 5.281765 6.153002 38 H 4.433766 8.072390 9.397409 7.233142 8.164630 39 H 6.778371 9.919281 11.115775 9.496803 10.454665 40 H 7.123289 9.275354 8.949877 9.027827 9.979251 41 H 4.916615 7.243295 6.675378 6.577009 7.518379 42 H 5.273375 6.493380 2.225702 3.351814 3.511000 43 H 4.671590 6.974379 3.801276 2.604183 2.692950 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203366 6.631980 6.149749 0.000000 10 N 15.705902 14.236562 13.662358 7.611572 0.000000 11 C 1.353356 1.319247 2.091345 7.835430 15.436849 12 C 1.320452 2.198062 1.340251 7.204686 14.605916 13 C 3.609112 2.433018 1.453472 4.887400 12.313824 14 C 4.484032 2.893506 2.443256 3.775363 11.367897 15 C 4.974047 3.807971 3.319597 3.611085 10.982820 16 C 5.599135 4.308734 4.240176 4.037081 11.148691 17 C 6.198020 5.269871 5.174617 4.841789 11.403753 18 C 6.475096 5.939034 5.545594 5.117139 11.272206 19 C 5.720253 5.425025 4.768233 5.065608 11.466830 20 C 4.817848 4.332904 3.561530 4.532469 11.479223 21 C 5.799702 4.359293 3.772982 2.408597 9.944043 22 C 7.094260 5.403931 5.045809 1.298885 8.870302 23 C 9.187020 7.245261 7.168324 2.302650 7.767992 24 C 9.313537 7.569926 7.251199 1.377489 6.861096 25 C 10.645614 8.982816 8.577707 2.458129 5.386655 26 C 11.820868 10.043166 9.749491 3.742776 4.826613 27 C 13.056411 11.343071 10.980744 4.877946 3.505863 28 C 13.239007 11.693818 11.180663 5.071966 2.591308 29 C 12.209163 10.805576 10.182812 4.218835 3.507075 30 C 10.881562 9.433923 8.844760 2.834655 4.828397 31 C 14.598749 13.098539 12.548461 6.472234 1.157321 32 H 2.149741 2.100068 3.132696 8.594976 16.203920 33 H 2.148073 3.227088 2.129526 7.349009 14.523653 34 H 5.898906 4.286037 4.496351 4.125192 11.235979 35 H 7.514961 7.022026 6.627647 5.553812 11.027828 36 H 6.057239 4.903730 4.051115 2.561345 9.696391 37 H 10.039057 8.014602 8.054806 3.345517 7.736195 38 H 11.859210 9.957874 9.806444 4.102644 5.627230 39 H 13.964165 12.180579 11.887441 5.843177 3.487071 40 H 12.529872 11.279814 10.551505 4.847625 3.489265 41 H 10.106925 8.806841 8.110525 2.454878 5.645765 42 H 3.933512 3.308624 2.067830 4.952359 12.116541 43 H 4.151393 2.776207 2.082902 5.064196 12.354545 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612075 1.516164 0.000000 15 C 4.733863 4.148383 2.692121 1.562800 0.000000 16 C 5.135409 5.062695 3.899766 2.590204 1.481174 17 C 5.873271 5.756790 4.988718 3.820901 2.452507 18 C 6.446918 5.898146 5.303717 4.366318 2.817749 19 C 5.908809 4.980142 4.497925 3.874427 2.430283 20 C 4.962134 3.929128 3.172677 2.669599 1.471204 21 C 5.507348 4.805572 2.594820 1.469419 1.578239 22 C 6.626133 6.180033 3.870021 2.618385 2.688008 23 C 8.501439 8.398464 6.064272 4.790684 4.901800 24 C 8.810885 8.385407 6.021015 4.834204 4.745763 25 C 10.214049 9.657904 7.295267 6.185315 5.980074 26 C 11.294247 10.884047 8.492233 7.339920 7.191245 27 C 12.587407 12.074339 9.688739 8.585262 8.365437 28 C 12.907220 12.178716 9.850765 8.844010 8.517405 29 C 11.982253 11.103893 8.846843 7.919585 7.529654 30 C 10.617993 9.800966 7.521582 6.551880 6.203198 31 C 14.304295 13.514285 11.206586 10.236476 9.873671 32 H 1.080538 3.135851 4.464263 4.895193 5.516724 33 H 3.149724 1.079865 2.881255 4.052944 4.429321 34 H 5.197846 5.478123 4.174147 2.767362 2.220290 35 H 7.509676 6.948030 6.340772 5.367479 3.807619 36 H 5.982680 4.912555 2.752887 2.177940 2.208628 37 H 9.265391 9.315582 7.003104 5.730342 5.880436 38 H 11.218139 11.004175 8.611648 7.405235 7.360593 39 H 13.435030 13.015365 10.612752 9.482978 9.299265 40 H 12.413949 11.378491 9.215739 8.391874 7.930444 41 H 9.946792 8.985426 6.790921 5.916717 5.504324 42 H 4.147588 2.668041 1.085380 2.173689 2.899338 43 H 3.891542 3.182366 1.092924 2.117916 3.552805 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412361 1.448719 0.000000 19 C 2.762850 2.371379 1.345965 0.000000 20 C 2.438098 2.726700 2.349249 1.330643 0.000000 21 C 2.640155 3.737824 4.070472 3.646716 2.647988 22 C 3.122344 4.174016 4.696539 4.618993 3.883263 23 C 4.786231 5.660633 6.400003 6.679885 6.159906 24 C 4.871999 5.629695 6.067559 6.226539 5.782674 25 C 6.121301 6.705982 6.956853 7.135551 6.839577 26 C 7.173942 7.732752 8.093705 8.394733 8.132306 27 C 8.380024 8.837935 9.065801 9.362304 9.189610 28 C 8.676108 9.047941 9.053292 9.244916 9.144861 29 C 7.835627 8.194525 8.058189 8.123407 8.022640 30 C 6.531882 6.990979 6.951405 6.992747 6.791974 31 C 10.036906 10.337571 10.259493 10.453333 10.421536 32 H 5.687587 6.360045 7.060147 6.670683 5.822056 33 H 5.510777 6.107966 5.998411 4.906444 3.911513 34 H 1.081342 2.107539 3.396082 3.843923 3.427141 35 H 3.305244 2.186171 1.088390 2.159199 3.324191 36 H 3.479326 4.391353 4.388035 3.711098 2.720442 37 H 5.619656 6.443312 7.270279 7.651874 7.172017 38 H 7.210863 7.831744 8.375032 8.754531 8.441049 39 H 9.229932 9.681242 9.979981 10.342349 10.178116 40 H 8.337779 8.617925 8.304556 8.276734 8.242262 41 H 5.999998 6.447088 6.264315 6.158350 5.942612 42 H 4.300115 5.231671 5.249873 4.237865 2.939475 43 H 4.683444 5.875083 6.284206 5.526976 4.200821 21 22 23 24 25 21 C 0.000000 22 C 1.477180 0.000000 23 C 3.889854 2.424518 0.000000 24 C 3.615091 2.219683 1.365124 0.000000 25 C 4.863221 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727548 3.025383 2.507903 1.399226 27 C 7.282121 5.975582 4.407743 3.777152 2.419863 28 C 7.445943 6.306961 5.213024 4.269805 2.795349 29 C 6.475922 5.511397 4.953722 3.761892 2.419786 30 C 5.117584 4.127296 3.772686 2.484007 1.398425 31 C 8.821646 7.723131 6.623451 5.703780 4.229335 32 H 6.339479 7.346274 9.049093 9.481733 10.915908 33 H 5.014341 6.460974 8.788446 8.611975 9.788700 34 H 2.959994 3.087661 4.335772 4.719808 6.058578 35 H 4.902226 5.340580 6.806821 6.389254 7.097699 36 H 1.084787 2.123877 4.473737 3.903863 4.933671 37 H 4.931775 3.482872 1.079503 2.208199 2.944524 38 H 6.307095 4.853333 2.725979 2.737202 2.160121 39 H 8.228262 6.870285 5.066913 4.650971 3.402260 40 H 6.929256 6.142959 5.894766 4.629056 3.402270 41 H 4.453723 3.723103 4.037301 2.672253 2.142747 42 H 2.761025 4.149895 6.478423 6.206910 7.348766 43 H 3.054084 4.067471 6.032206 6.075704 7.344265 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433987 2.453197 3.718581 32 H 11.929675 13.252102 13.650161 12.783029 11.407902 33 H 11.075713 12.195915 12.177789 11.026654 9.779125 34 H 6.969180 8.247193 8.713469 8.012195 6.689693 35 H 8.171716 9.030501 8.949030 7.984404 7.003517 36 H 6.264240 7.322193 7.297118 6.197544 4.909145 37 H 2.913293 4.249065 5.290680 5.314701 4.315550 38 H 1.083776 2.128878 3.382304 3.866234 3.396882 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628209 9.735026 9.742209 8.635539 7.371031 43 H 8.468399 9.671470 9.894764 8.958871 7.647790 31 32 33 34 35 31 C 0.000000 32 H 15.061741 0.000000 33 H 13.464744 4.164851 0.000000 34 H 10.105023 5.615468 6.075184 0.000000 35 H 10.069895 8.092440 6.992879 4.187332 0.000000 36 H 8.611017 6.910834 4.891491 3.968939 5.151659 37 H 6.630391 9.733327 9.761077 5.043127 7.621777 38 H 4.579741 11.774678 11.296355 6.846427 8.505972 39 H 2.672692 14.056939 13.177953 9.017563 9.920901 40 H 2.673503 13.263432 11.200721 8.633199 8.174444 41 H 4.595033 10.788744 8.889259 6.303836 6.365270 42 H 11.044007 5.197643 2.576501 4.785610 6.232294 43 H 11.248649 4.794989 3.549576 4.771991 7.304085 36 37 38 39 40 36 H 0.000000 37 H 5.544787 0.000000 38 H 6.628220 2.245092 0.000000 39 H 8.326083 4.696557 2.451926 0.000000 40 H 6.506323 6.336505 4.950085 4.296198 0.000000 41 H 4.089969 4.788006 4.288779 4.949116 2.476870 42 H 2.499602 7.481384 8.878859 10.711908 8.882015 43 H 3.188520 6.905891 8.533027 10.555660 9.373214 41 42 43 41 H 0.000000 42 H 6.532733 0.000000 43 H 6.992826 1.775988 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193359 0.0637130 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8012126578 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000003 -0.000010 0.000005 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 4.54D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2343 1823. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 5 cycles NFock= 5 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 -0.000001035 -0.000000396 -0.000000391 2 9 0.000000786 0.000002045 -0.000000240 3 9 0.000001653 -0.000000268 0.000000297 4 8 0.000000045 -0.000000037 -0.000000962 5 1 -0.000000732 0.000000144 0.000000255 6 7 0.000000900 -0.000000192 0.000000415 7 7 -0.000000445 -0.000000442 0.000000192 8 7 0.000000201 -0.000000701 0.000000611 9 7 -0.000000363 0.000000011 0.000000026 10 7 -0.000000812 0.000000482 0.000001387 11 6 0.000000369 -0.000000009 0.000000327 12 6 0.000000756 -0.000001063 -0.000000361 13 6 0.000000250 -0.000000643 0.000000217 14 6 -0.000000911 -0.000001434 0.000000305 15 6 0.000001099 0.000000935 0.000000506 16 6 0.000000025 0.000001060 -0.000000285 17 6 0.000000669 0.000000463 -0.000000326 18 6 0.000001649 0.000002022 0.000000196 19 6 0.000001351 0.000000807 0.000000212 20 6 0.000000516 -0.000000273 0.000000551 21 6 0.000000329 0.000000048 -0.000000428 22 6 -0.000000530 -0.000000241 0.000000236 23 6 -0.000001012 0.000000274 -0.000000898 24 6 -0.000000619 0.000000114 -0.000000055 25 6 -0.000000507 0.000000052 -0.000000278 26 6 -0.000000999 0.000000045 -0.000000691 27 6 -0.000001212 0.000000243 0.000000119 28 6 -0.000000541 -0.000000127 -0.000000048 29 6 -0.000000044 -0.000000007 0.000000308 30 6 -0.000000158 -0.000000558 -0.000000099 31 6 0.000000041 -0.000000965 -0.000001736 32 1 -0.000000115 -0.000000023 0.000000118 33 1 0.000001172 -0.000000994 0.000000926 34 1 -0.000000200 0.000000960 -0.000000372 35 1 0.000001563 0.000001352 0.000000055 36 1 0.000000376 -0.000000653 0.000000589 37 1 -0.000001631 0.000000449 -0.000000662 38 1 -0.000001469 0.000000325 -0.000000614 39 1 -0.000001346 0.000000288 -0.000000586 40 1 0.000000325 -0.000000532 0.000000262 41 1 0.000000278 -0.000000393 0.000000119 42 1 0.000000482 -0.000000918 0.000000530 43 1 -0.000000153 -0.000001249 0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001664 RMS 0.000000180 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 29 30 33 62 73 83 DE= 4.50D-11 DEPred=-3.38D-12 R=-1.33D+01 Trust test=-1.33D+01 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00086 0.00226 0.00258 0.00359 0.00458 Eigenvalues --- 0.01132 0.01252 0.01543 0.01615 0.01752 Eigenvalues --- 0.01838 0.01912 0.01986 0.02028 0.02066 Eigenvalues --- 0.02121 0.02156 0.02171 0.02189 0.02197 Eigenvalues --- 0.02217 0.02234 0.02258 0.02292 0.02367 Eigenvalues --- 0.02447 0.02542 0.02566 0.02594 0.02705 Eigenvalues --- 0.02842 0.03382 0.03819 0.05125 0.05464 Eigenvalues --- 0.05757 0.05877 0.06566 0.06636 0.07428 Eigenvalues --- 0.07942 0.08252 0.09200 0.10286 0.11764 Eigenvalues --- 0.12120 0.13023 0.15459 0.15767 0.15898 Eigenvalues --- 0.15944 0.15988 0.16001 0.16021 0.16119 Eigenvalues --- 0.16383 0.17751 0.18937 0.20574 0.20713 Eigenvalues --- 0.21768 0.22012 0.22781 0.22905 0.23462 Eigenvalues --- 0.23973 0.24334 0.24456 0.24589 0.24993 Eigenvalues --- 0.25045 0.25730 0.25914 0.26926 0.28555 Eigenvalues --- 0.28730 0.29744 0.31238 0.32008 0.32468 Eigenvalues --- 0.33000 0.34224 0.34386 0.34826 0.34998 Eigenvalues --- 0.35114 0.35307 0.35363 0.35431 0.35471 Eigenvalues --- 0.35526 0.35643 0.35678 0.35823 0.35926 Eigenvalues --- 0.36047 0.36253 0.36819 0.40169 0.42215 Eigenvalues --- 0.42443 0.42769 0.43718 0.46122 0.46359 Eigenvalues --- 0.46695 0.47627 0.48292 0.48963 0.49957 Eigenvalues --- 0.50709 0.51574 0.51714 0.52426 0.53368 Eigenvalues --- 0.54934 0.56304 0.57033 0.59114 0.60283 Eigenvalues --- 0.64770 0.67723 1.26030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.38485774D-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: 0.80622 0.19378 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 -0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 -0.00000 0.00000 0.00000 2.77680 R23 2.79901 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 -0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73768 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 -0.00000 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-0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-7.075876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704815 5.287713 7.303588 2 9 0 -1.133254 7.890914 3.766170 3 9 0 3.822553 9.715665 3.919547 4 8 0 3.136788 5.682797 4.877094 5 1 0 3.383872 5.429996 3.961543 6 7 0 5.344254 7.383668 0.976037 7 7 0 4.519344 5.987263 2.532664 8 7 0 5.005890 7.108945 3.116840 9 7 0 2.010134 7.549714 8.469474 10 7 0 -0.422607 9.362525 15.450272 11 6 0 4.742470 6.202933 1.250433 12 6 0 5.487710 7.927077 2.170910 13 6 0 4.928925 7.269583 4.559356 14 6 0 3.522462 6.995636 5.054908 15 6 0 2.376009 8.048007 4.911728 16 6 0 1.037589 7.525798 4.551433 17 6 0 0.081551 8.356554 4.102371 18 6 0 0.274761 9.788449 4.207930 19 6 0 1.550849 10.215973 4.186957 20 6 0 2.585929 9.400610 4.372434 21 6 0 3.025140 7.624242 6.286459 22 6 0 2.275313 6.935011 7.356405 23 6 0 1.066991 5.490199 8.883087 24 6 0 1.322296 6.746507 9.352205 25 6 0 0.939917 7.292742 10.667428 26 6 0 0.257079 6.517415 11.611056 27 6 0 -0.095538 7.044576 12.840440 28 6 0 0.233011 8.368268 13.148860 29 6 0 0.915290 9.152605 12.215223 30 6 0 1.262924 8.615100 10.987788 31 6 0 -0.129866 8.918742 14.422286 32 1 0 4.461253 5.483665 0.494700 33 1 0 5.921469 8.890519 2.393938 34 1 0 0.833440 6.470100 4.665996 35 1 0 -0.580752 10.406687 4.473396 36 1 0 3.628615 8.430205 6.690198 37 1 0 0.550513 4.677661 9.371308 38 1 0 -0.004313 5.489183 11.389732 39 1 0 -0.624322 6.436104 13.564789 40 1 0 1.169681 10.178634 12.454683 41 1 0 1.791241 9.216171 10.258729 42 1 0 5.264819 8.271476 4.807223 43 1 0 5.590756 6.540363 5.033382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229208 0.000000 3 F 5.961820 5.283301 0.000000 4 O 2.845085 4.933882 4.201332 0.000000 5 H 3.742826 5.147691 4.308266 0.981424 0.000000 6 N 7.594501 7.071086 4.051917 4.794175 4.071016 7 N 5.583248 6.090754 4.038556 2.738706 1.908281 8 N 5.634079 6.222716 2.973148 2.936994 2.482606 9 N 2.563037 5.667307 5.355188 4.202371 5.167379 10 N 9.354062 11.797834 12.292425 11.747416 12.725760 11 C 6.834154 6.610775 4.506628 4.000178 3.129430 12 C 6.900792 6.810531 3.004917 4.229310 3.723965 13 C 4.674773 6.145340 2.759842 2.414664 2.475611 14 C 3.358184 4.913050 2.962711 1.379822 1.914649 15 C 3.713585 3.694849 2.420330 2.484794 2.961861 16 C 3.609511 2.337200 3.598725 2.812356 3.200844 17 C 4.722347 1.343727 3.984433 4.133237 4.414737 18 C 5.646660 2.403808 3.560238 5.049292 5.359420 19 C 5.833081 3.575943 2.341465 4.851925 5.129947 20 C 5.126788 4.059441 1.354106 3.792131 4.070788 21 C 2.870049 4.869827 3.257635 2.401663 3.216930 22 C 1.744090 5.042010 4.683800 2.908121 3.875444 23 C 1.715412 6.065258 7.077035 4.513218 5.439960 24 C 2.543862 6.208315 6.676897 4.944743 5.919674 25 C 3.990067 7.230712 7.727486 6.398917 7.376424 26 C 4.707694 8.084662 9.060945 7.371266 8.335129 27 C 6.081494 9.172542 10.102895 8.701567 9.672021 28 C 6.769286 9.493651 9.994023 9.168740 10.147323 29 C 6.299595 8.784924 8.808374 8.415626 9.384825 30 C 4.983984 7.643158 7.597564 7.032094 8.000714 31 C 8.199164 10.752489 11.250077 10.594955 11.573455 32 H 7.348286 6.913456 5.481545 4.582492 3.630789 33 H 7.407094 7.256125 2.722829 4.920365 4.568588 34 H 3.018978 2.587718 4.475005 2.443321 2.843022 35 H 6.279944 2.671056 4.491476 6.024800 6.383392 36 H 3.735306 5.613926 3.060477 3.328287 4.062845 37 H 2.445412 6.676648 8.112300 5.281768 6.153007 38 H 4.433767 8.072269 9.397432 7.233150 8.164638 39 H 6.778372 9.919094 11.115796 9.496814 10.454674 40 H 7.123290 9.275097 8.949895 9.027842 9.979260 41 H 4.916615 7.243086 6.675399 6.577022 7.518387 42 H 5.273358 6.493378 2.225709 3.351814 3.511003 43 H 4.671563 6.974390 3.801277 2.604190 2.692970 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203385 6.631976 6.149758 0.000000 10 N 15.705924 14.236568 13.662384 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835434 15.436854 12 C 1.320452 2.198062 1.340252 7.204711 14.605952 13 C 3.609113 2.433020 1.453472 4.887416 12.313867 14 C 4.484048 2.893494 2.443257 3.775368 11.367907 15 C 4.974082 3.807951 3.319599 3.611055 10.982765 16 C 5.599199 4.308728 4.240194 4.037011 11.148561 17 C 6.198106 5.269870 5.174642 4.841696 11.403552 18 C 6.475173 5.939025 5.545611 5.117051 11.271999 19 C 5.720304 5.425001 4.768237 5.065554 11.466698 20 C 4.817875 4.332872 3.561524 4.532450 11.479165 21 C 5.799720 4.359280 3.772981 2.408599 9.944046 22 C 7.094279 5.403923 5.045812 1.298885 8.870303 23 C 9.187037 7.245253 7.168324 2.302650 7.767994 24 C 9.313556 7.569921 7.251207 1.377489 6.861097 25 C 10.645634 8.982815 8.577721 2.458129 5.386656 26 C 11.820887 10.043165 9.749504 3.742777 4.826614 27 C 13.056431 11.343073 10.980761 4.877947 3.505864 28 C 13.239028 11.693821 11.180684 5.071967 2.591308 29 C 12.209183 10.805579 10.182835 4.218836 3.507075 30 C 10.881583 9.433924 8.844779 2.834656 4.828397 31 C 14.598770 13.098544 12.548485 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594973 16.203912 33 H 2.148073 3.227087 2.129525 7.349043 14.523703 34 H 5.898970 4.286038 4.496371 4.125121 11.235853 35 H 7.515042 7.022017 6.627663 5.553704 11.027560 36 H 6.057251 4.903718 4.051111 2.561361 9.696418 37 H 10.039074 8.014595 8.054806 3.345517 7.736195 38 H 11.859229 9.957872 9.806453 4.102645 5.627231 39 H 13.964185 12.180581 11.887458 5.843177 3.487072 40 H 12.529893 11.279818 10.551531 4.847626 3.489265 41 H 10.106945 8.806842 8.110545 2.454878 5.645765 42 H 3.933510 3.308622 2.067829 4.952372 12.116587 43 H 4.151383 2.776227 2.082903 5.064225 12.354623 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073184 3.612095 1.516165 0.000000 15 C 4.733869 4.148421 2.692116 1.562799 0.000000 16 C 5.135438 5.062756 3.899770 2.590204 1.481176 17 C 5.873312 5.756870 4.988725 3.820903 2.452509 18 C 6.446948 5.898220 5.303718 4.366319 2.817750 19 C 5.908816 4.980198 4.497920 3.874425 2.430280 20 C 4.962126 3.929166 3.172671 2.669601 1.471204 21 C 5.507349 4.805591 2.594814 1.469419 1.578238 22 C 6.626137 6.180053 3.870023 2.618386 2.688000 23 C 8.501443 8.398480 6.064271 4.790682 4.901796 24 C 8.810889 8.385430 6.021028 4.834207 4.745740 25 C 10.214053 9.657931 7.295290 6.185321 5.980039 26 C 11.294252 10.884072 8.492253 7.339925 7.191215 27 C 12.587412 12.074368 9.688767 8.585268 8.365399 28 C 12.907225 12.178748 9.850801 8.844018 8.517356 29 C 11.982257 11.103926 8.846882 7.919594 7.529600 30 C 10.617997 9.800997 7.521616 6.551888 6.203149 31 C 14.304300 13.514319 11.206627 10.236485 9.873617 32 H 1.080538 3.135850 4.464264 4.895190 5.516722 33 H 3.149723 1.079865 2.881252 4.052972 4.429377 34 H 5.197880 5.478181 4.174151 2.767360 2.220291 35 H 7.509709 6.948104 6.340769 5.367476 3.807617 36 H 5.982679 4.912570 2.752877 2.177942 2.208631 37 H 9.265396 9.315597 7.003101 5.730339 5.880435 38 H 11.218145 11.004197 8.611661 7.405237 7.360574 39 H 13.435036 13.015392 10.612778 9.482983 9.299230 40 H 12.413953 11.378527 9.215784 8.391885 7.930383 41 H 9.946795 8.985459 6.790958 5.916726 5.504269 42 H 4.147587 2.668041 1.085381 2.173689 2.899324 43 H 3.891548 3.182349 1.092924 2.117918 3.552800 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762846 2.371377 1.345964 0.000000 20 C 2.438097 2.726701 2.349251 1.330642 0.000000 21 C 2.640145 3.737812 4.070462 3.646712 2.647996 22 C 3.122316 4.173981 4.696510 4.618978 3.883265 23 C 4.786205 5.660595 6.399975 6.679873 6.159910 24 C 4.871936 5.629606 6.067479 6.226493 5.782660 25 C 6.121213 6.705853 6.956730 7.135476 6.839548 26 C 7.173862 7.732632 8.093593 8.394666 8.132282 27 C 8.379928 8.837789 9.065660 9.362218 9.189576 28 C 8.675992 9.047764 9.053114 9.244805 9.144813 29 C 7.835504 8.194339 8.057997 8.123284 8.022586 30 C 6.531769 6.990812 6.951236 6.992639 6.791928 31 C 10.036782 10.337379 10.259297 10.453209 10.421482 32 H 5.687607 6.360077 7.060167 6.670679 5.822037 33 H 5.510856 6.108068 5.998513 4.906533 3.911581 34 H 1.081342 2.107539 3.396083 3.843919 3.427140 35 H 3.305244 2.186172 1.088390 2.159200 3.324192 36 H 3.479322 4.391347 4.388030 3.711103 2.720461 37 H 5.619637 6.443281 7.270258 7.651866 7.172023 38 H 7.210804 7.831656 8.374953 8.754487 8.441037 39 H 9.229841 9.681103 9.979848 10.342268 10.178085 40 H 8.337646 8.617721 8.304339 8.276592 8.242198 41 H 5.999881 6.446916 6.264134 6.158231 5.942560 42 H 4.300109 5.231665 5.249860 4.237850 2.939462 43 H 4.683448 5.875089 6.284205 5.526969 4.200815 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889855 2.424517 0.000000 24 C 3.615093 2.219683 1.365124 0.000000 25 C 4.863223 3.588053 2.539524 1.474584 0.000000 26 C 6.102341 4.727548 3.025383 2.507903 1.399226 27 C 7.282123 5.975582 4.407744 3.777153 2.419863 28 C 7.445946 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484008 1.398425 31 C 8.821649 7.723131 6.623451 5.703780 4.229335 32 H 6.339476 7.346274 9.049094 9.481731 10.915904 33 H 5.014369 6.461002 8.788469 8.612007 9.788738 34 H 2.959982 3.087627 4.335737 4.719739 6.058487 35 H 4.902210 5.340541 6.806783 6.389154 7.097543 36 H 1.084787 2.123879 4.473737 3.903874 4.933688 37 H 4.931776 3.482872 1.079503 2.208198 2.944522 38 H 6.307097 4.853333 2.725979 2.737202 2.160121 39 H 8.228265 6.870286 5.066913 4.650972 3.402260 40 H 6.929259 6.142959 5.894766 4.629056 3.402271 41 H 4.453726 3.723103 4.037301 2.672253 2.142747 42 H 2.761016 4.149893 6.478420 6.206921 7.348788 43 H 3.054076 4.067474 6.032207 6.075729 7.344307 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929672 13.252098 13.650155 12.783021 11.407896 33 H 11.075748 12.195954 12.177834 11.026702 9.779169 34 H 6.969096 8.247095 8.713354 8.012076 6.689584 35 H 8.171572 9.030319 8.948801 7.984156 7.003301 36 H 6.264253 7.322211 7.297142 6.197572 4.909171 37 H 2.913292 4.249064 5.290679 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401634 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628228 9.735054 9.742246 8.635580 7.371066 43 H 8.468437 9.671521 9.894829 8.958941 7.647850 31 32 33 34 35 31 C 0.000000 32 H 15.061733 0.000000 33 H 13.464792 4.164851 0.000000 34 H 10.104901 5.615496 6.075254 0.000000 35 H 10.069643 8.092465 6.992981 4.187332 0.000000 36 H 8.611042 6.910830 4.891515 3.968930 5.151646 37 H 6.630390 9.733329 9.761097 5.043099 7.621748 38 H 4.579740 11.774678 11.296384 6.846361 8.505871 39 H 2.672691 14.056936 13.177991 9.017469 9.920729 40 H 2.673503 13.263422 11.200773 8.633072 8.174164 41 H 4.595033 10.788736 8.889306 6.303725 6.365042 42 H 11.044049 5.197640 2.576500 4.785605 6.232276 43 H 11.248721 4.794999 3.549545 4.771998 7.304078 36 37 38 39 40 36 H 0.000000 37 H 5.544786 0.000000 38 H 6.628228 2.245092 0.000000 39 H 8.326099 4.696557 2.451926 0.000000 40 H 6.506355 6.336504 4.950084 4.296198 0.000000 41 H 4.090000 4.788005 4.288779 4.949116 2.476871 42 H 2.499590 7.481380 8.878870 10.711934 8.882063 43 H 3.188501 6.905889 8.533051 10.555708 9.373294 41 42 43 41 H 0.000000 42 H 6.532771 0.000000 43 H 6.992890 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029882358 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000060 -0.000035 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1169 219. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001127 -0.000000009 -0.000000466 2 9 0.000000636 0.000001919 -0.000000334 3 9 0.000001521 -0.000000220 0.000000478 4 8 -0.000000525 -0.000000128 -0.000000413 5 1 -0.000000576 0.000000044 0.000000107 6 7 0.000000751 -0.000000443 0.000000274 7 7 -0.000000039 -0.000000374 0.000000059 8 7 0.000000507 -0.000000761 0.000000465 9 7 -0.000000308 -0.000000089 0.000000274 10 7 -0.000000271 -0.000000424 -0.000000405 11 6 0.000000092 -0.000000231 0.000000107 12 6 0.000000606 -0.000000720 0.000000468 13 6 -0.000000033 -0.000000780 0.000000198 14 6 0.000000080 -0.000000228 0.000000067 15 6 0.000000342 -0.000000119 0.000000256 16 6 0.000000193 0.000000946 -0.000000263 17 6 0.000000733 0.000001328 -0.000000301 18 6 0.000001476 0.000001406 0.000000145 19 6 0.000001158 0.000000850 0.000000253 20 6 0.000001166 0.000000137 0.000000525 21 6 0.000000060 -0.000000292 0.000000050 22 6 -0.000000305 -0.000000361 -0.000000091 23 6 -0.000001122 0.000000345 -0.000000626 24 6 -0.000000600 0.000000131 -0.000000289 25 6 -0.000000563 0.000000017 -0.000000225 26 6 -0.000001086 0.000000198 -0.000000623 27 6 -0.000001044 0.000000239 -0.000000190 28 6 -0.000000570 -0.000000208 -0.000000010 29 6 -0.000000090 -0.000000178 0.000000249 30 6 -0.000000072 -0.000000546 -0.000000036 31 6 -0.000000450 0.000000100 0.000000097 32 1 -0.000000070 -0.000000062 -0.000000024 33 1 0.000001190 -0.000000943 0.000000779 34 1 -0.000000222 0.000000901 -0.000000368 35 1 0.000001642 0.000001463 0.000000022 36 1 0.000000346 -0.000000505 0.000000423 37 1 -0.000001573 0.000000317 -0.000000653 38 1 -0.000001523 0.000000225 -0.000000651 39 1 -0.000001350 0.000000230 -0.000000532 40 1 0.000000357 -0.000000466 0.000000280 41 1 0.000000256 -0.000000352 0.000000119 42 1 0.000000599 -0.000001027 0.000000541 43 1 -0.000000192 -0.000001330 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000085 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 29 33 73 84 DE= -9.55D-11 DEPred=-7.08D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00061 0.00167 0.00322 0.00355 0.00654 Eigenvalues --- 0.00968 0.01446 0.01555 0.01607 0.01749 Eigenvalues --- 0.01842 0.01894 0.02002 0.02055 0.02107 Eigenvalues --- 0.02140 0.02168 0.02174 0.02197 0.02203 Eigenvalues --- 0.02225 0.02234 0.02269 0.02328 0.02385 Eigenvalues --- 0.02481 0.02557 0.02574 0.02634 0.02725 Eigenvalues --- 0.02869 0.03602 0.03861 0.05235 0.05584 Eigenvalues --- 0.05714 0.05903 0.06542 0.06638 0.07374 Eigenvalues --- 0.07910 0.08390 0.08963 0.09875 0.12065 Eigenvalues --- 0.12652 0.13675 0.15421 0.15770 0.15891 Eigenvalues --- 0.15973 0.15991 0.16002 0.16022 0.16118 Eigenvalues --- 0.16367 0.17798 0.18718 0.20560 0.20677 Eigenvalues --- 0.21917 0.22176 0.22716 0.22896 0.23568 Eigenvalues --- 0.23956 0.24199 0.24353 0.24610 0.24971 Eigenvalues --- 0.25036 0.25771 0.25881 0.26942 0.28550 Eigenvalues --- 0.29065 0.29842 0.30839 0.31777 0.32477 Eigenvalues --- 0.33010 0.34123 0.34416 0.34941 0.35002 Eigenvalues --- 0.35157 0.35326 0.35370 0.35431 0.35473 Eigenvalues --- 0.35514 0.35644 0.35668 0.35804 0.35930 Eigenvalues --- 0.36045 0.36209 0.36717 0.40116 0.41796 Eigenvalues --- 0.42484 0.42770 0.44212 0.46143 0.46295 Eigenvalues --- 0.46697 0.47759 0.48270 0.48528 0.49695 Eigenvalues --- 0.50441 0.51528 0.51592 0.52660 0.53621 Eigenvalues --- 0.54588 0.56235 0.57218 0.59208 0.60205 Eigenvalues --- 0.64786 0.67653 1.34003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-6.18058455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90523 0.09477 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 3.29585 0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 0.00000 2.60749 R7 2.55747 0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 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-0.00000 0.00000 0.00000 0.00181 D91 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 0.00000 -0.00000 0.00000 0.00000 -3.13983 D93 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D94 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D105 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.172896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704781 5.287722 7.303580 2 9 0 -1.133242 7.890910 3.766112 3 9 0 3.822562 9.715670 3.919572 4 8 0 3.136781 5.682798 4.877097 5 1 0 3.383873 5.429995 3.961550 6 7 0 5.344254 7.383675 0.976050 7 7 0 4.519358 5.987259 2.532674 8 7 0 5.005894 7.108944 3.116852 9 7 0 2.010124 7.549715 8.469475 10 7 0 -0.422567 9.362513 15.450293 11 6 0 4.742481 6.202933 1.250444 12 6 0 5.487705 7.927082 2.170923 13 6 0 4.928922 7.269581 4.559369 14 6 0 3.522456 6.995637 5.054913 15 6 0 2.376002 8.048007 4.911722 16 6 0 1.037588 7.525798 4.551410 17 6 0 0.081557 8.356553 4.102330 18 6 0 0.274764 9.788447 4.207890 19 6 0 1.550852 10.215975 4.186937 20 6 0 2.585929 9.400612 4.372433 21 6 0 3.025124 7.624245 6.286459 22 6 0 2.275294 6.935014 7.356403 23 6 0 1.066964 5.490206 8.883082 24 6 0 1.322282 6.746510 9.352205 25 6 0 0.939914 7.292743 10.667432 26 6 0 0.257093 6.517410 11.611068 27 6 0 -0.095512 7.044568 12.840458 28 6 0 0.233030 8.368263 13.148873 29 6 0 0.915291 9.152605 12.215227 30 6 0 1.262915 8.615102 10.987788 31 6 0 -0.129836 8.918734 14.422304 32 1 0 4.461272 5.483663 0.494710 33 1 0 5.921454 8.890528 2.393954 34 1 0 0.833437 6.470100 4.665972 35 1 0 -0.580755 10.406685 4.473338 36 1 0 3.628594 8.430210 6.690200 37 1 0 0.550479 4.677672 9.371300 38 1 0 -0.004292 5.489176 11.389749 39 1 0 -0.624281 6.436092 13.564814 40 1 0 1.169676 10.178637 12.454684 41 1 0 1.791219 9.216177 10.258722 42 1 0 5.264818 8.271472 4.807239 43 1 0 5.590747 6.540356 5.033396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229210 0.000000 3 F 5.961814 5.283303 0.000000 4 O 2.845088 4.933877 4.201333 0.000000 5 H 3.742828 5.147682 4.308273 0.981423 0.000000 6 N 7.594499 7.071046 4.051922 4.794173 4.071015 7 N 5.583255 6.090742 4.038571 2.738710 1.908285 8 N 5.634082 6.222701 2.973155 2.936995 2.482606 9 N 2.563037 5.667344 5.355176 4.202370 5.167378 10 N 9.354062 11.797914 12.292411 11.747414 12.725758 11 C 6.834156 6.610747 4.506641 4.000178 3.129431 12 C 6.900790 6.810498 3.004916 4.229307 3.723962 13 C 4.674778 6.145335 2.759841 2.414663 2.475608 14 C 3.358187 4.913048 2.962709 1.379822 1.914649 15 C 3.713583 3.694848 2.420329 2.484793 2.961861 16 C 3.609511 2.337200 3.598727 2.812353 3.200841 17 C 4.722349 1.343727 3.984434 4.133233 4.414731 18 C 5.646660 2.403808 3.560238 5.049290 5.359417 19 C 5.833081 3.575945 2.341465 4.851925 5.129949 20 C 5.126784 4.059441 1.354107 3.792131 4.070791 21 C 2.870049 4.869833 3.257625 2.401662 3.216929 22 C 1.744089 5.042027 4.683790 2.908120 3.875443 23 C 1.715412 6.065284 7.077026 4.513219 5.439961 24 C 2.543862 6.208356 6.676886 4.944742 5.919674 25 C 3.990067 7.230767 7.727474 6.398916 7.376424 26 C 4.707695 8.084731 9.060935 7.371265 8.335128 27 C 6.081495 9.172618 10.102885 8.701565 9.672020 28 C 6.769286 9.493722 9.994010 9.168738 10.147322 29 C 6.299595 8.784982 8.808357 8.415624 9.384824 30 C 4.983984 7.643208 7.597547 7.032092 8.000712 31 C 8.199165 10.752566 11.250063 10.594953 11.573454 32 H 7.348288 6.913429 5.481561 4.582494 3.630791 33 H 7.407089 7.256087 2.722814 4.920360 4.568584 34 H 3.018979 2.587717 4.475008 2.443319 2.843018 35 H 6.279946 2.671054 4.491476 6.024798 6.383388 36 H 3.735308 5.613930 3.060459 3.328286 4.062845 37 H 2.445412 6.676672 8.112292 5.281770 6.153008 38 H 4.433767 8.072341 9.397425 7.233150 8.164638 39 H 6.778373 9.919178 11.115787 9.496813 10.454674 40 H 7.123290 9.275150 8.949875 9.027839 9.979258 41 H 4.916615 7.243120 6.675378 6.577020 7.518385 42 H 5.273362 6.493377 2.225705 3.351813 3.511002 43 H 4.671570 6.974385 3.801276 2.604187 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631978 6.149755 0.000000 10 N 15.705915 14.236567 13.662376 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436851 12 C 1.320452 2.198062 1.340252 7.204702 14.605939 13 C 3.609113 2.433019 1.453472 4.887411 12.313855 14 C 4.484043 2.893497 2.443257 3.775366 11.367904 15 C 4.974070 3.807955 3.319597 3.611062 10.982777 16 C 5.599176 4.308726 4.240186 4.037033 11.148597 17 C 6.198072 5.269862 5.174629 4.841727 11.403612 18 C 6.475141 5.939019 5.545601 5.117080 11.272060 19 C 5.720282 5.425003 4.768232 5.065571 11.466733 20 C 4.817864 4.332879 3.561524 4.532453 11.479177 21 C 5.799714 4.359284 3.772981 2.408598 9.944044 22 C 7.094274 5.403926 5.045812 1.298885 8.870303 23 C 9.187034 7.245258 7.168325 2.302650 7.767994 24 C 9.313550 7.569924 7.251205 1.377489 6.861097 25 C 10.645627 8.982816 8.577717 2.458129 5.386656 26 C 11.820882 10.043167 9.749499 3.742777 4.826613 27 C 13.056425 11.343074 10.980755 4.877946 3.505863 28 C 13.239020 11.693821 11.180677 5.071966 2.591308 29 C 12.209174 10.805579 10.182829 4.218835 3.507076 30 C 10.881574 9.433925 8.844774 2.834655 4.828398 31 C 14.598761 13.098543 12.548478 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594974 16.203914 33 H 2.148074 3.227087 2.129525 7.349030 14.523683 34 H 5.898950 4.286036 4.496364 4.125142 11.235888 35 H 7.515008 7.022012 6.627653 5.553742 11.027641 36 H 6.057247 4.903722 4.051112 2.561355 9.696408 37 H 10.039072 8.014600 8.054807 3.345517 7.736195 38 H 11.859224 9.957875 9.806448 4.102644 5.627230 39 H 13.964179 12.180582 11.887451 5.843177 3.487070 40 H 12.529882 11.279818 10.551525 4.847625 3.489266 41 H 10.106935 8.806843 8.110541 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952367 12.116572 43 H 4.151386 2.776221 2.082903 5.064219 12.354605 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612089 1.516165 0.000000 15 C 4.733865 4.148409 2.692118 1.562800 0.000000 16 C 5.135424 5.062735 3.899768 2.590203 1.481175 17 C 5.873290 5.756840 4.988721 3.820901 2.452508 18 C 6.446929 5.898192 5.303716 4.366319 2.817750 19 C 5.908806 4.980176 4.497922 3.874427 2.430282 20 C 4.962124 3.929152 3.172673 2.669601 1.471204 21 C 5.507348 4.805585 2.594816 1.469419 1.578238 22 C 6.626137 6.180047 3.870023 2.618386 2.688003 23 C 8.501445 8.398476 6.064271 4.790683 4.901798 24 C 8.810889 8.385422 6.021024 4.834206 4.745746 25 C 10.214052 9.657922 7.295283 6.185319 5.980048 26 C 11.294252 10.884063 8.492244 7.339923 7.191227 27 C 12.587412 12.074357 9.688756 8.585266 8.365412 28 C 12.907223 12.178736 9.850791 8.844016 8.517367 29 C 11.982254 11.103914 8.846874 7.919591 7.529608 30 C 10.617995 9.800986 7.521610 6.551886 6.203155 31 C 14.304298 13.514306 11.206615 10.236482 9.873629 32 H 1.080538 3.135850 4.464264 4.895190 5.516720 33 H 3.149724 1.079865 2.881252 4.052963 4.429360 34 H 5.197868 5.478163 4.174150 2.767360 2.220291 35 H 7.509688 6.948075 6.340769 5.367477 3.807618 36 H 5.982679 4.912564 2.752881 2.177942 2.208630 37 H 9.265398 9.315594 7.003102 5.730341 5.880437 38 H 11.218146 11.004189 8.611651 7.405236 7.360588 39 H 13.435036 13.015382 10.612766 9.482981 9.299245 40 H 12.413949 11.378515 9.215776 8.391881 7.930389 41 H 9.946792 8.985448 6.790954 5.916724 5.504271 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891546 3.182354 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640149 3.737818 4.070467 3.646716 2.647993 22 C 3.122327 4.173996 4.696523 4.618986 3.883264 23 C 4.786217 5.660615 6.399990 6.679881 6.159909 24 C 4.871957 5.629638 6.067508 6.226510 5.782663 25 C 6.121240 6.705895 6.956770 7.135499 6.839554 26 C 7.173897 7.732685 8.093643 8.394696 8.132292 27 C 8.379964 8.837846 9.065716 9.362251 9.189587 28 C 8.676026 9.047818 9.053167 9.244835 9.144822 29 C 7.835531 8.194383 8.058041 8.123308 8.022591 30 C 6.531792 6.990850 6.951273 6.992659 6.791930 31 C 10.036817 10.337437 10.259355 10.453242 10.421492 32 H 5.687596 6.360056 7.060149 6.670672 5.822038 33 H 5.510831 6.108034 5.998477 4.906502 3.911559 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391351 4.388034 3.711104 2.720455 37 H 5.619648 6.443299 7.270272 7.651874 7.172022 38 H 7.210840 7.831711 8.375005 8.754519 8.441049 39 H 9.229881 9.681166 9.979909 10.342306 10.178099 40 H 8.337669 8.617761 8.304380 8.276613 8.242201 41 H 5.999896 6.446942 6.264160 6.158242 5.942557 42 H 4.300111 5.231666 5.249864 4.237855 2.939466 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511396 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339476 7.346274 9.049097 9.481733 10.915906 33 H 5.014359 6.460992 8.788461 8.611995 9.788723 34 H 2.959986 3.087639 4.335752 4.719762 6.058515 35 H 4.902218 5.340559 6.806804 6.389192 7.097596 36 H 1.084787 2.123878 4.473735 3.903869 4.933681 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307096 4.853333 2.725980 2.737202 2.160120 39 H 8.228263 6.870286 5.066914 4.650972 3.402260 40 H 6.929257 6.142959 5.894766 4.629056 3.402271 41 H 4.453723 3.723102 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478419 6.206916 7.348780 43 H 3.054079 4.067474 6.032206 6.075723 7.344297 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929676 13.252101 13.650157 12.783021 11.407896 33 H 11.075734 12.195938 12.177816 11.026684 9.779153 34 H 6.969130 8.247131 8.713387 8.012103 6.689607 35 H 8.171637 9.030392 8.948872 7.984217 7.003353 36 H 6.264245 7.322202 7.297133 6.197564 4.909164 37 H 2.913293 4.249066 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628217 9.735041 9.742233 8.635570 7.371058 43 H 8.468422 9.671504 9.894814 8.958930 7.647842 31 32 33 34 35 31 C 0.000000 32 H 15.061735 0.000000 33 H 13.464773 4.164851 0.000000 34 H 10.104935 5.615484 6.075233 0.000000 35 H 10.069720 8.092444 6.992946 4.187331 0.000000 36 H 8.611033 6.910831 4.891506 3.968933 5.151655 37 H 6.630390 9.733333 9.761091 5.043112 7.621766 38 H 4.579740 11.774683 11.296371 6.846399 8.505936 39 H 2.672691 14.056941 13.177975 9.017510 9.920808 40 H 2.673503 13.263421 11.200754 8.633095 8.174222 41 H 4.595034 10.788734 8.889290 6.303740 6.365080 42 H 11.044035 5.197641 2.576499 4.785607 6.232283 43 H 11.248704 4.794996 3.549553 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628221 2.245094 0.000000 39 H 8.326090 4.696558 2.451927 0.000000 40 H 6.506347 6.336504 4.950084 4.296198 0.000000 41 H 4.089993 4.788004 4.288778 4.949116 2.476871 42 H 2.499594 7.481380 8.878858 10.711919 8.882053 43 H 3.188509 6.905890 8.533034 10.555688 9.373285 41 42 43 41 H 0.000000 42 H 6.532766 0.000000 43 H 6.992887 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193381 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024314158 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000030 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3129 2941. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1861 1236. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000000947 0.000000231 -0.000000389 2 9 0.000000507 0.000001942 -0.000000372 3 9 0.000001171 -0.000000317 0.000000560 4 8 -0.000000481 -0.000000033 -0.000000312 5 1 -0.000000584 -0.000000064 -0.000000077 6 7 0.000000748 -0.000000492 0.000000424 7 7 -0.000000239 -0.000000296 0.000000123 8 7 0.000000394 -0.000000713 0.000000355 9 7 -0.000000250 -0.000000078 -0.000000235 10 7 -0.000000487 -0.000000043 0.000000176 11 6 0.000000201 -0.000000174 0.000000102 12 6 0.000000751 -0.000000783 0.000000356 13 6 0.000000086 -0.000000801 0.000000332 14 6 -0.000000157 -0.000000356 0.000000198 15 6 0.000000529 0.000000334 0.000000160 16 6 0.000000269 0.000000938 -0.000000238 17 6 0.000000841 0.000001102 -0.000000075 18 6 0.000001284 0.000001383 0.000000082 19 6 0.000001569 0.000000765 0.000000315 20 6 0.000001290 -0.000000013 0.000000332 21 6 0.000000053 -0.000000248 0.000000043 22 6 -0.000000256 -0.000000186 -0.000000148 23 6 -0.000001184 0.000000081 -0.000000546 24 6 -0.000000707 -0.000000036 -0.000000119 25 6 -0.000000609 -0.000000021 -0.000000185 26 6 -0.000001144 0.000000087 -0.000000373 27 6 -0.000001055 0.000000239 -0.000000310 28 6 -0.000000531 -0.000000081 -0.000000071 29 6 -0.000000081 -0.000000329 0.000000210 30 6 -0.000000061 -0.000000201 0.000000087 31 6 -0.000000253 -0.000000398 -0.000000570 32 1 -0.000000093 -0.000000016 -0.000000003 33 1 0.000001206 -0.000000985 0.000000737 34 1 -0.000000196 0.000000980 -0.000000354 35 1 0.000001548 0.000001562 0.000000092 36 1 0.000000341 -0.000000670 0.000000338 37 1 -0.000001618 0.000000322 -0.000000629 38 1 -0.000001531 0.000000253 -0.000000646 39 1 -0.000001405 0.000000221 -0.000000593 40 1 0.000000393 -0.000000458 0.000000250 41 1 0.000000303 -0.000000367 0.000000179 42 1 0.000000584 -0.000001049 0.000000515 43 1 -0.000000200 -0.000001231 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000066 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 29 30 33 85 DE= 2.46D-11 DEPred=-1.17D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00016 0.00194 0.00333 0.00363 0.00863 Eigenvalues --- 0.01187 0.01378 0.01506 0.01622 0.01761 Eigenvalues --- 0.01845 0.01905 0.01978 0.02036 0.02097 Eigenvalues --- 0.02125 0.02163 0.02170 0.02193 0.02205 Eigenvalues --- 0.02222 0.02234 0.02255 0.02301 0.02352 Eigenvalues --- 0.02431 0.02543 0.02569 0.02595 0.02802 Eigenvalues --- 0.02955 0.03405 0.03786 0.05364 0.05639 Eigenvalues --- 0.05736 0.05915 0.06603 0.06669 0.07371 Eigenvalues --- 0.07929 0.08469 0.09018 0.10265 0.11770 Eigenvalues --- 0.13050 0.13309 0.15475 0.15754 0.15931 Eigenvalues --- 0.15969 0.15991 0.16001 0.16024 0.16156 Eigenvalues --- 0.16445 0.17408 0.18367 0.20316 0.20749 Eigenvalues --- 0.21999 0.22361 0.22577 0.22926 0.23522 Eigenvalues --- 0.23936 0.24261 0.24460 0.24587 0.24921 Eigenvalues --- 0.25017 0.25785 0.25890 0.27358 0.28469 Eigenvalues --- 0.29268 0.30012 0.31569 0.32105 0.32568 Eigenvalues --- 0.33095 0.34254 0.34500 0.34943 0.35007 Eigenvalues --- 0.35132 0.35333 0.35398 0.35470 0.35497 Eigenvalues --- 0.35547 0.35649 0.35765 0.35829 0.35900 Eigenvalues --- 0.36052 0.36190 0.36768 0.40195 0.42237 Eigenvalues --- 0.42764 0.43773 0.44683 0.46119 0.46547 Eigenvalues --- 0.46795 0.47907 0.48418 0.48558 0.50546 Eigenvalues --- 0.50821 0.51553 0.52565 0.52816 0.53658 Eigenvalues --- 0.55789 0.56567 0.59002 0.60377 0.61969 Eigenvalues --- 0.65568 0.67778 1.30050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-7.46625356D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46018 0.53982 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 0.00000 -0.00000 2.60749 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 -0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 -0.00000 0.00000 2.18702 R16 2.04192 -0.00000 -0.00000 0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 0.00000 2.05107 R20 2.06533 0.00000 -0.00000 0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 -0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 -0.00000 0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 -0.00000 0.00000 2.73769 R29 2.54350 0.00000 -0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 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-0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000013 0.000004 NO Predicted change in Energy=-1.461331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704799 5.287718 7.303586 2 9 0 -1.133247 7.890903 3.766128 3 9 0 3.822555 9.715668 3.919563 4 8 0 3.136784 5.682799 4.877098 5 1 0 3.383875 5.429997 3.961549 6 7 0 5.344254 7.383676 0.976045 7 7 0 4.519349 5.987265 2.532670 8 7 0 5.005893 7.108947 3.116848 9 7 0 2.010129 7.549715 8.469476 10 7 0 -0.422584 9.362518 15.450285 11 6 0 4.742473 6.202938 1.250440 12 6 0 5.487710 7.927082 2.170919 13 6 0 4.928922 7.269584 4.559365 14 6 0 3.522458 6.995638 5.054911 15 6 0 2.376002 8.048006 4.911724 16 6 0 1.037587 7.525794 4.551417 17 6 0 0.081553 8.356547 4.102340 18 6 0 0.274759 9.788442 4.207898 19 6 0 1.550846 10.215971 4.186940 20 6 0 2.585925 9.400610 4.372431 21 6 0 3.025129 7.624246 6.286459 22 6 0 2.275302 6.935014 7.356405 23 6 0 1.066981 5.490202 8.883088 24 6 0 1.322291 6.746509 9.352207 25 6 0 0.939918 7.292743 10.667432 26 6 0 0.257077 6.517417 11.611059 27 6 0 -0.095534 7.044576 12.840446 28 6 0 0.233023 8.368266 13.148869 29 6 0 0.915305 9.152601 12.215232 30 6 0 1.262933 8.615097 10.987795 31 6 0 -0.129848 8.918738 14.422298 32 1 0 4.461258 5.483671 0.494705 33 1 0 5.921466 8.890525 2.393950 34 1 0 0.833439 6.470096 4.665981 35 1 0 -0.580760 10.406678 4.473350 36 1 0 3.628597 8.430212 6.690198 37 1 0 0.550503 4.677665 9.371308 38 1 0 -0.004323 5.489187 11.389733 39 1 0 -0.624319 6.436105 13.564795 40 1 0 1.169701 10.178629 12.454695 41 1 0 1.791252 9.216167 10.258736 42 1 0 5.264819 8.271475 4.807235 43 1 0 5.590749 6.540360 5.033391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229214 0.000000 3 F 5.961815 5.283302 0.000000 4 O 2.845086 4.933877 4.201331 0.000000 5 H 3.742826 5.147683 4.308268 0.981424 0.000000 6 N 7.594500 7.071058 4.051919 4.794175 4.071017 7 N 5.583251 6.090739 4.038561 2.738709 1.908283 8 N 5.634081 6.222705 2.973152 2.936995 2.482607 9 N 2.563037 5.667336 5.355180 4.202370 5.167378 10 N 9.354062 11.797890 12.292416 11.747414 12.725758 11 C 6.834155 6.610749 4.506632 4.000179 3.129432 12 C 6.900791 6.810511 3.004918 4.229309 3.723964 13 C 4.674774 6.145336 2.759841 2.414663 2.475608 14 C 3.358186 4.913049 2.962707 1.379822 1.914649 15 C 3.713584 3.694848 2.420329 2.484792 2.961859 16 C 3.609514 2.337200 3.598726 2.812353 3.200840 17 C 4.722352 1.343727 3.984434 4.133233 4.414730 18 C 5.646664 2.403808 3.560238 5.049289 5.359415 19 C 5.833083 3.575944 2.341465 4.851924 5.129946 20 C 5.126785 4.059441 1.354107 3.792130 4.070788 21 C 2.870049 4.869831 3.257627 2.401662 3.216929 22 C 1.744089 5.042025 4.683792 2.908119 3.875443 23 C 1.715412 6.065282 7.077028 4.513218 5.439960 24 C 2.543862 6.208348 6.676889 4.944742 5.919673 25 C 3.990067 7.230754 7.727477 6.398915 7.376423 26 C 4.707695 8.084702 9.060936 7.371265 8.335128 27 C 6.081494 9.172588 10.102887 8.701565 9.672020 28 C 6.769286 9.493703 9.994014 9.168738 10.147321 29 C 6.299595 8.784976 8.808364 8.415624 9.384823 30 C 4.983984 7.643207 7.597554 7.032092 8.000712 31 C 8.199164 10.752544 11.250068 10.594953 11.573453 32 H 7.348287 6.913427 5.481550 4.582493 3.630791 33 H 7.407093 7.256107 2.722826 4.920363 4.568587 34 H 3.018981 2.587717 4.475007 2.443319 2.843019 35 H 6.279950 2.671054 4.491477 6.024797 6.383387 36 H 3.735307 5.613929 3.060463 3.328287 4.062845 37 H 2.445412 6.676673 8.112295 5.281769 6.153007 38 H 4.433767 8.072302 9.397424 7.233150 8.164638 39 H 6.778372 9.919139 11.115787 9.496813 10.454674 40 H 7.123290 9.275152 8.949885 9.027839 9.979258 41 H 4.916615 7.243133 6.675389 6.577019 7.518384 42 H 5.273359 6.493380 2.225709 3.351814 3.511002 43 H 4.671563 6.974385 3.801276 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631976 6.149756 0.000000 10 N 15.705918 14.236566 13.662380 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204706 14.605944 13 C 3.609113 2.433020 1.453472 4.887413 12.313860 14 C 4.484045 2.893495 2.443258 3.775366 11.367905 15 C 4.974075 3.807950 3.319599 3.611060 10.982773 16 C 5.599184 4.308721 4.240189 4.037028 11.148586 17 C 6.198082 5.269857 5.174633 4.841720 11.403595 18 C 6.475149 5.939014 5.545604 5.117074 11.272044 19 C 5.720287 5.424995 4.768233 5.065568 11.466724 20 C 4.817867 4.332871 3.561524 4.532453 11.479174 21 C 5.799716 4.359281 3.772982 2.408598 9.944045 22 C 7.094276 5.403924 5.045812 1.298885 8.870303 23 C 9.187036 7.245255 7.168325 2.302650 7.767993 24 C 9.313552 7.569922 7.251206 1.377489 6.861097 25 C 10.645630 8.982815 8.577719 2.458129 5.386656 26 C 11.820884 10.043166 9.749502 3.742777 4.826613 27 C 13.056427 11.343073 10.980759 4.877947 3.505863 28 C 13.239023 11.693820 11.180680 5.071967 2.591308 29 C 12.209177 10.805578 10.182830 4.218836 3.507075 30 C 10.881577 9.433922 8.844775 2.834656 4.828398 31 C 14.598764 13.098543 12.548481 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594972 16.203911 33 H 2.148073 3.227087 2.129525 7.349037 14.523693 34 H 5.898958 4.286033 4.496367 4.125136 11.235876 35 H 7.515017 7.022006 6.627656 5.553734 11.027620 36 H 6.057248 4.903720 4.051113 2.561356 9.696412 37 H 10.039073 8.014598 8.054807 3.345517 7.736194 38 H 11.859226 9.957874 9.806452 4.102645 5.627230 39 H 13.964182 12.180582 11.887455 5.843177 3.487070 40 H 12.529886 11.279816 10.551525 4.847625 3.489265 41 H 10.106938 8.806840 8.110540 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952369 12.116578 43 H 4.151385 2.776224 2.082903 5.064219 12.354612 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612093 1.516165 0.000000 15 C 4.733863 4.148416 2.692118 1.562799 0.000000 16 C 5.135424 5.062745 3.899769 2.590203 1.481175 17 C 5.873291 5.756853 4.988722 3.820901 2.452508 18 C 6.446927 5.898203 5.303717 4.366318 2.817750 19 C 5.908803 4.980185 4.497922 3.874425 2.430281 20 C 4.962120 3.929159 3.172673 2.669600 1.471204 21 C 5.507347 4.805588 2.594816 1.469419 1.578237 22 C 6.626136 6.180050 3.870022 2.618386 2.688002 23 C 8.501444 8.398478 6.064270 4.790682 4.901798 24 C 8.810888 8.385426 6.021025 4.834206 4.745745 25 C 10.214052 9.657926 7.295285 6.185319 5.980045 26 C 11.294252 10.884068 8.492249 7.339924 7.191220 27 C 12.587411 12.074363 9.688762 8.585267 8.365405 28 C 12.907223 12.178742 9.850794 8.844017 8.517363 29 C 11.982254 11.103919 8.846875 7.919592 7.529609 30 C 10.617994 9.800990 7.521609 6.551886 6.203157 31 C 14.304298 13.514311 11.206619 10.236483 9.873625 32 H 1.080538 3.135850 4.464264 4.895189 5.516717 33 H 3.149724 1.079865 2.881252 4.052968 4.429372 34 H 5.197869 5.478173 4.174151 2.767360 2.220291 35 H 7.509687 6.948087 6.340770 5.367477 3.807617 36 H 5.982678 4.912567 2.752881 2.177942 2.208630 37 H 9.265397 9.315596 7.003100 5.730340 5.880437 38 H 11.218145 11.004194 8.611658 7.405237 7.360578 39 H 13.435036 13.015388 10.612773 9.482982 9.299236 40 H 12.413950 11.378519 9.215776 8.391882 7.930392 41 H 9.946792 8.985451 6.790950 5.916723 5.504278 42 H 4.147587 2.668041 1.085381 2.173690 2.899331 43 H 3.891548 3.182352 1.092924 2.117916 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070466 3.646715 2.647994 22 C 3.122325 4.173994 4.696522 4.618985 3.883265 23 C 4.786216 5.660613 6.399990 6.679882 6.159911 24 C 4.871953 5.629632 6.067503 6.226507 5.782663 25 C 6.121233 6.705886 6.956762 7.135495 6.839553 26 C 7.173881 7.732663 8.093622 8.394683 8.132286 27 C 8.379949 8.837824 9.065694 9.362238 9.189581 28 C 8.676016 9.047804 9.053154 9.244828 9.144820 29 C 7.835529 8.194380 8.058039 8.123309 8.022594 30 C 6.531793 6.990851 6.951276 6.992663 6.791935 31 C 10.036806 10.337421 10.259340 10.453234 10.421489 32 H 5.687592 6.360052 7.060144 6.670664 5.822031 33 H 5.510846 6.108053 5.998497 4.906520 3.911574 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391350 4.388033 3.711103 2.720456 37 H 5.619648 6.443300 7.270274 7.651875 7.172024 38 H 7.210819 7.831681 8.374976 8.754500 8.441039 39 H 9.229861 9.681136 9.979881 10.342287 10.178090 40 H 8.337672 8.617765 8.304386 8.276620 8.242207 41 H 5.999905 6.446955 6.264175 6.158256 5.942568 42 H 4.300113 5.231669 5.249867 4.237857 2.939468 43 H 4.683445 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025383 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445944 6.306961 5.213024 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346273 9.049095 9.481731 10.915904 33 H 5.014365 6.460998 8.788466 8.612001 9.788730 34 H 2.959985 3.087636 4.335749 4.719756 6.058507 35 H 4.902217 5.340557 6.806804 6.389185 7.097585 36 H 1.084787 2.123878 4.473735 3.903870 4.933683 37 H 4.931775 3.482872 1.079503 2.208198 2.944522 38 H 6.307096 4.853333 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894767 4.629056 3.402271 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761019 4.149892 6.478418 6.206918 7.348783 43 H 3.054078 4.067472 6.032203 6.075722 7.344299 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929673 13.252098 13.650154 12.783020 11.407894 33 H 11.075742 12.195946 12.177825 11.026692 9.779160 34 H 6.969114 8.247115 8.713376 8.012099 6.689606 35 H 8.171611 9.030364 8.948855 7.984213 7.003354 36 H 6.264249 7.322206 7.297136 6.197565 4.909164 37 H 2.913292 4.249064 5.290679 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628223 9.735048 9.742238 8.635571 7.371058 43 H 8.468430 9.671513 9.894819 8.958930 7.647840 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464782 4.164852 0.000000 34 H 10.104924 5.615483 6.075246 0.000000 35 H 10.069700 8.092439 6.992965 4.187331 0.000000 36 H 8.611036 6.910829 4.891511 3.968932 5.151652 37 H 6.630390 9.733331 9.761095 5.043111 7.621768 38 H 4.579740 11.774679 11.296379 6.846376 8.505901 39 H 2.672691 14.056937 13.177984 9.017489 9.920772 40 H 2.673503 13.263420 11.200762 8.633096 8.174227 41 H 4.595033 10.788733 8.889296 6.303747 6.365097 42 H 11.044040 5.197641 2.576500 4.785608 6.232284 43 H 11.248710 4.794998 3.549549 4.771994 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628225 2.245092 0.000000 39 H 8.326094 4.696557 2.451927 0.000000 40 H 6.506347 6.336504 4.950084 4.296198 0.000000 41 H 4.089991 4.788005 4.288779 4.949116 2.476871 42 H 2.499594 7.481378 8.878866 10.711928 8.882053 43 H 3.188509 6.905885 8.533046 10.555700 9.373282 41 42 43 41 H 0.000000 42 H 6.532762 0.000000 43 H 6.992879 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193384 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8025868382 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000025 -0.000017 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 912 274. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3317 322. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001099 -0.000000037 -0.000000422 2 9 0.000000482 0.000001874 -0.000000416 3 9 0.000001320 -0.000000244 0.000000554 4 8 -0.000000417 -0.000000201 -0.000000372 5 1 -0.000000641 -0.000000057 -0.000000040 6 7 0.000000758 -0.000000368 0.000000167 7 7 -0.000000076 -0.000000307 0.000000133 8 7 0.000000252 -0.000000687 0.000000209 9 7 -0.000000320 -0.000000144 0.000000103 10 7 -0.000000379 -0.000000191 -0.000000036 11 6 0.000000140 -0.000000296 0.000000298 12 6 0.000000707 -0.000000845 0.000000654 13 6 0.000000154 -0.000000858 0.000000301 14 6 -0.000000039 -0.000000359 0.000000072 15 6 0.000000479 0.000000205 0.000000127 16 6 0.000000135 0.000000956 -0.000000187 17 6 0.000000914 0.000001276 -0.000000105 18 6 0.000001413 0.000001324 0.000000064 19 6 0.000001468 0.000000727 0.000000313 20 6 0.000001093 0.000000226 0.000000325 21 6 0.000000186 -0.000000237 0.000000067 22 6 -0.000000428 -0.000000209 0.000000004 23 6 -0.000001119 0.000000297 -0.000000579 24 6 -0.000000645 0.000000059 -0.000000248 25 6 -0.000000595 0.000000041 -0.000000243 26 6 -0.000001037 0.000000112 -0.000000558 27 6 -0.000001056 0.000000216 -0.000000198 28 6 -0.000000538 -0.000000185 -0.000000066 29 6 -0.000000070 -0.000000182 0.000000215 30 6 -0.000000136 -0.000000462 -0.000000074 31 6 -0.000000375 -0.000000165 -0.000000226 32 1 -0.000000063 -0.000000013 -0.000000024 33 1 0.000001160 -0.000000945 0.000000724 34 1 -0.000000191 0.000000925 -0.000000369 35 1 0.000001578 0.000001571 0.000000077 36 1 0.000000416 -0.000000570 0.000000359 37 1 -0.000001596 0.000000333 -0.000000693 38 1 -0.000001500 0.000000249 -0.000000607 39 1 -0.000001366 0.000000207 -0.000000556 40 1 0.000000371 -0.000000448 0.000000258 41 1 0.000000267 -0.000000344 0.000000169 42 1 0.000000536 -0.000001015 0.000000535 43 1 -0.000000144 -0.000001230 0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001874 RMS 0.000000635 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 0.000000052 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 29 33 86 DE= -1.77D-11 DEPred=-1.46D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00061 0.00137 0.00326 0.00385 0.00530 Eigenvalues --- 0.01123 0.01253 0.01403 0.01572 0.01646 Eigenvalues --- 0.01837 0.01898 0.01931 0.02006 0.02067 Eigenvalues --- 0.02119 0.02159 0.02169 0.02191 0.02196 Eigenvalues --- 0.02231 0.02234 0.02257 0.02295 0.02339 Eigenvalues --- 0.02422 0.02533 0.02571 0.02584 0.02748 Eigenvalues --- 0.02875 0.03274 0.03793 0.05296 0.05614 Eigenvalues --- 0.05724 0.05906 0.06581 0.06654 0.07332 Eigenvalues --- 0.07828 0.08307 0.09170 0.10123 0.11742 Eigenvalues --- 0.12974 0.13265 0.15496 0.15661 0.15873 Eigenvalues --- 0.15956 0.15990 0.16002 0.16021 0.16105 Eigenvalues --- 0.16371 0.16919 0.18284 0.20388 0.20686 Eigenvalues --- 0.21966 0.22238 0.22528 0.22890 0.23546 Eigenvalues --- 0.23888 0.24309 0.24387 0.24496 0.24999 Eigenvalues --- 0.25037 0.25728 0.25885 0.26774 0.28344 Eigenvalues --- 0.29015 0.29882 0.30728 0.31788 0.32446 Eigenvalues --- 0.33045 0.34124 0.34429 0.34947 0.34979 Eigenvalues --- 0.35148 0.35315 0.35377 0.35438 0.35471 Eigenvalues --- 0.35507 0.35635 0.35643 0.35820 0.35939 Eigenvalues --- 0.36045 0.36209 0.36743 0.40247 0.42253 Eigenvalues --- 0.42755 0.43206 0.44246 0.46130 0.46283 Eigenvalues --- 0.46738 0.47870 0.48183 0.48714 0.49161 Eigenvalues --- 0.50682 0.51204 0.51609 0.52775 0.53436 Eigenvalues --- 0.54285 0.56309 0.57295 0.59136 0.60512 Eigenvalues --- 0.64685 0.67706 1.33690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.72950956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53095 0.46905 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 0.00000 -0.00000 2.60308 R15 2.18702 0.00000 -0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 -0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 -0.00000 0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 -0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 -0.00000 -0.00000 -0.00000 2.79901 R24 2.78017 0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 -0.00000 -0.00000 -0.00000 2.73768 R29 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 0.00000 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-0.00056 D109 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000029 0.000004 NO Predicted change in Energy=-1.667288D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704834 5.287700 7.303597 2 9 0 -1.133249 7.890918 3.766192 3 9 0 3.822566 9.715661 3.919569 4 8 0 3.136791 5.682790 4.877092 5 1 0 3.383859 5.429999 3.961535 6 7 0 5.344243 7.383683 0.976027 7 7 0 4.519318 5.987277 2.532646 8 7 0 5.005880 7.108948 3.116829 9 7 0 2.010144 7.549707 8.469477 10 7 0 -0.422642 9.362541 15.450253 11 6 0 4.742444 6.202953 1.250417 12 6 0 5.487710 7.927080 2.170904 13 6 0 4.928928 7.269572 4.559348 14 6 0 3.522469 6.995627 5.054909 15 6 0 2.376016 8.048002 4.911737 16 6 0 1.037595 7.525797 4.551448 17 6 0 0.081558 8.356555 4.102386 18 6 0 0.274773 9.788448 4.207946 19 6 0 1.550861 10.215974 4.186968 20 6 0 2.585938 9.400606 4.372448 21 6 0 3.025155 7.624231 6.286464 22 6 0 2.275328 6.935001 7.356411 23 6 0 1.067007 5.490190 8.883094 24 6 0 1.322306 6.746501 9.352209 25 6 0 0.939920 7.292741 10.667428 26 6 0 0.257088 6.517413 11.611059 27 6 0 -0.095538 7.044579 12.840439 28 6 0 0.232996 8.368277 13.148850 29 6 0 0.915269 9.152614 12.215209 30 6 0 1.262912 8.615103 10.987779 31 6 0 -0.129892 8.918757 14.422271 32 1 0 4.461217 5.483694 0.494678 33 1 0 5.921480 8.890515 2.393940 34 1 0 0.833443 6.470100 4.666013 35 1 0 -0.580739 10.406688 4.473412 36 1 0 3.628632 8.430192 6.690201 37 1 0 0.550529 4.677654 9.371316 38 1 0 -0.004292 5.489177 11.389743 39 1 0 -0.624317 6.436107 13.564791 40 1 0 1.169648 10.178648 12.454663 41 1 0 1.791226 9.216175 10.258717 42 1 0 5.264830 8.271460 4.807222 43 1 0 5.590759 6.540343 5.033360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229215 0.000000 3 F 5.961817 5.283305 0.000000 4 O 2.845087 4.933879 4.201331 0.000000 5 H 3.742827 5.147674 4.308261 0.981423 0.000000 6 N 7.594510 7.071083 4.051920 4.794183 4.071024 7 N 5.583252 6.090731 4.038548 2.738709 1.908285 8 N 5.634081 6.222705 2.973142 2.936996 2.482609 9 N 2.563038 5.667295 5.355174 4.202373 5.167378 10 N 9.354062 11.797793 12.292402 11.747419 12.725760 11 C 6.834161 6.610758 4.506624 4.000184 3.129436 12 C 6.900797 6.810532 3.004921 4.229315 3.723970 13 C 4.674773 6.145337 2.759838 2.414663 2.475611 14 C 3.358185 4.913049 2.962708 1.379822 1.914647 15 C 3.713589 3.694847 2.420329 2.484794 2.961852 16 C 3.609517 2.337200 3.598727 2.812355 3.200831 17 C 4.722356 1.343727 3.984436 4.133235 4.414721 18 C 5.646668 2.403808 3.560238 5.049290 5.359404 19 C 5.833092 3.575946 2.341465 4.851927 5.129937 20 C 5.126790 4.059441 1.354107 3.792132 4.070780 21 C 2.870049 4.869827 3.257628 2.401663 3.216927 22 C 1.744090 5.042008 4.683791 2.908122 3.875443 23 C 1.715412 6.065254 7.077026 4.513220 5.439961 24 C 2.543863 6.208303 6.676884 4.944745 5.919674 25 C 3.990067 7.230691 7.727470 6.398919 7.376425 26 C 4.707695 8.084646 9.060930 7.371268 8.335130 27 C 6.081495 9.172519 10.102878 8.701570 9.672022 28 C 6.769287 9.493617 9.994002 9.168742 10.147323 29 C 6.299596 8.784885 8.808351 8.415628 9.384825 30 C 4.983985 7.643125 7.597542 7.032096 8.000713 31 C 8.199165 10.752450 11.250055 10.594958 11.573455 32 H 7.348294 6.913434 5.481540 4.582499 3.630795 33 H 7.407098 7.256133 2.722838 4.920369 4.568593 34 H 3.018980 2.587717 4.475009 2.443322 2.843013 35 H 6.279955 2.671054 4.491476 6.024798 6.383376 36 H 3.735306 5.613926 3.060465 3.328287 4.062843 37 H 2.445412 6.676645 8.112292 5.281770 6.153009 38 H 4.433767 8.072263 9.397420 7.233153 8.164640 39 H 6.778373 9.919074 11.115780 9.496817 10.454677 40 H 7.123291 9.275051 8.949869 9.027844 9.979259 41 H 4.916616 7.243048 6.675375 6.577023 7.518385 42 H 5.273355 6.493379 2.225706 3.351812 3.511003 43 H 4.671563 6.974386 3.801274 2.604185 2.692969 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355049 0.000000 9 N 8.203388 6.631976 6.149759 0.000000 10 N 15.705924 14.236571 13.662389 7.611573 0.000000 11 C 1.353357 1.319247 2.091344 7.835435 15.436854 12 C 1.320452 2.198062 1.340251 7.204713 14.605954 13 C 3.609113 2.433020 1.453472 4.887421 12.313879 14 C 4.484053 2.893492 2.443257 3.775368 11.367908 15 C 4.974083 3.807940 3.319593 3.611048 10.982750 16 C 5.599200 4.308713 4.240186 4.037001 11.148537 17 C 6.198101 5.269847 5.174630 4.841686 11.403521 18 C 6.475162 5.938999 5.545596 5.117042 11.271967 19 C 5.720294 5.424979 4.768224 5.065550 11.466675 20 C 4.817873 4.332857 3.561516 4.532441 11.479145 21 C 5.799722 4.359277 3.772980 2.408598 9.944046 22 C 7.094283 5.403923 5.045813 1.298885 8.870302 23 C 9.187044 7.245257 7.168327 2.302650 7.767993 24 C 9.313560 7.569924 7.251209 1.377489 6.861097 25 C 10.645636 8.982817 8.577724 2.458129 5.386656 26 C 11.820892 10.043169 9.749507 3.742777 4.826613 27 C 13.056435 11.343077 10.980765 4.877947 3.505862 28 C 13.239029 11.693824 11.180687 5.071967 2.591308 29 C 12.209183 10.805581 10.182838 4.218836 3.507076 30 C 10.881582 9.433925 8.844782 2.834655 4.828398 31 C 14.598769 13.098546 12.548489 6.472233 1.157322 32 H 2.149742 2.100067 3.132696 8.594974 16.203911 33 H 2.148074 3.227087 2.129524 7.349045 14.523704 34 H 5.898979 4.286030 4.496369 4.125107 11.235826 35 H 7.515030 7.021991 6.627648 5.553697 11.027523 36 H 6.057251 4.903716 4.051109 2.561363 9.696422 37 H 10.039082 8.014600 8.054809 3.345516 7.736194 38 H 11.859235 9.957878 9.806456 4.102644 5.627229 39 H 13.964189 12.180586 11.887462 5.843177 3.487069 40 H 12.529890 11.279818 10.551534 4.847625 3.489267 41 H 10.106942 8.806841 8.110547 2.454877 5.645766 42 H 3.933511 3.308622 2.067830 4.952375 12.116595 43 H 4.151379 2.776228 2.082903 5.064239 12.354653 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073185 3.612099 1.516165 0.000000 15 C 4.733862 4.148424 2.692116 1.562800 0.000000 16 C 5.135428 5.062759 3.899768 2.590203 1.481175 17 C 5.873294 5.756869 4.988722 3.820902 2.452507 18 C 6.446925 5.898215 5.303714 4.366317 2.817748 19 C 5.908796 4.980193 4.497920 3.874428 2.430283 20 C 4.962114 3.929166 3.172671 2.669601 1.471204 21 C 5.507348 4.805593 2.594815 1.469418 1.578239 22 C 6.626139 6.180056 3.870025 2.618386 2.687999 23 C 8.501449 8.398484 6.064274 4.790682 4.901794 24 C 8.810892 8.385433 6.021033 4.834207 4.745734 25 C 10.214055 9.657934 7.295297 6.185321 5.980030 26 C 11.294256 10.884075 8.492260 7.339925 7.191208 27 C 12.587416 12.074371 9.688775 8.585269 8.365390 28 C 12.907225 12.178750 9.850811 8.844019 8.517343 29 C 11.982255 11.103927 8.846893 7.919594 7.529585 30 C 10.617996 9.800998 7.521626 6.551888 6.203135 31 C 14.304299 13.514320 11.206637 10.236485 9.873603 32 H 1.080538 3.135850 4.464264 4.895191 5.516715 33 H 3.149724 1.079865 2.881251 4.052976 4.429384 34 H 5.197880 5.478189 4.174151 2.767360 2.220290 35 H 7.509684 6.948098 6.340766 5.367475 3.807615 36 H 5.982678 4.912569 2.752880 2.177941 2.208631 37 H 9.265403 9.315603 7.003104 5.730340 5.880433 38 H 11.218151 11.004201 8.611665 7.405238 7.360571 39 H 13.435040 13.015396 10.612785 9.482984 9.299223 40 H 12.413950 11.378528 9.215796 8.391885 7.930366 41 H 9.946792 8.985459 6.790968 5.916726 5.504253 42 H 4.147587 2.668042 1.085381 2.173688 2.899327 43 H 3.891547 3.182344 1.092924 2.117918 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412360 1.448720 0.000000 19 C 2.762850 2.371380 1.345965 0.000000 20 C 2.438097 2.726701 2.349249 1.330643 0.000000 21 C 2.640145 3.737815 4.070464 3.646719 2.647996 22 C 3.122314 4.173981 4.696511 4.618983 3.883263 23 C 4.786201 5.660594 6.399974 6.679876 6.159906 24 C 4.871927 5.629597 6.067471 6.226491 5.782652 25 C 6.121198 6.705837 6.956715 7.135467 6.839536 26 C 7.173852 7.732621 8.093582 8.394661 8.132272 27 C 8.379913 8.837772 9.065643 9.362208 9.189563 28 C 8.675971 9.047739 9.053087 9.244786 9.144795 29 C 7.835480 8.194308 8.057964 8.123261 8.022565 30 C 6.531747 6.990785 6.951208 6.992620 6.791909 31 C 10.036758 10.337349 10.259266 10.453187 10.421461 32 H 5.687596 6.360055 7.060140 6.670655 5.822024 33 H 5.510864 6.108075 5.998517 4.906536 3.911588 34 H 1.081342 2.107539 3.396082 3.843923 3.427140 35 H 3.305242 2.186171 1.088390 2.159199 3.324190 36 H 3.479321 4.391349 4.388032 3.711108 2.720459 37 H 5.619634 6.443281 7.270258 7.651870 7.172019 38 H 7.210800 7.831654 8.374952 8.754489 8.441031 39 H 9.229829 9.681089 9.979835 10.342261 10.178073 40 H 8.337617 8.617684 8.304300 8.276562 8.242174 41 H 5.999855 6.446884 6.264101 6.158206 5.942537 42 H 4.300110 5.231667 5.249862 4.237854 2.939466 43 H 4.683446 5.875086 6.284203 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889853 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727547 3.025384 2.507903 1.399226 27 C 7.282123 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306960 5.213025 4.269805 2.795349 29 C 6.475924 5.511396 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723130 6.623451 5.703780 4.229335 32 H 6.339476 7.346276 9.049101 9.481734 10.915906 33 H 5.014371 6.461004 8.788472 8.612009 9.788739 34 H 2.959980 3.087621 4.335729 4.719726 6.058469 35 H 4.902214 5.340544 6.806785 6.389148 7.097528 36 H 1.084787 2.123880 4.473736 3.903875 4.933690 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307096 4.853333 2.725981 2.737202 2.160120 39 H 8.228264 6.870285 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894767 4.629056 3.402271 41 H 4.453724 3.723102 4.037300 2.672252 2.142747 42 H 2.761015 4.149893 6.478419 6.206923 7.348792 43 H 3.054081 4.067482 6.032214 6.075742 7.344326 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398294 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929677 13.252101 13.650155 12.783018 11.407893 33 H 11.075750 12.195955 12.177835 11.026703 9.779170 34 H 6.969081 8.247077 8.713330 8.012050 6.689560 35 H 8.171562 9.030301 8.948771 7.984120 7.003271 36 H 6.264254 7.322212 7.297145 6.197576 4.909175 37 H 2.913292 4.249065 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628230 9.735058 9.742252 8.635588 7.371073 43 H 8.468453 9.671541 9.894854 8.958969 7.647875 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464792 4.164851 0.000000 34 H 10.104875 5.615494 6.075265 0.000000 35 H 10.069607 8.092435 6.992985 4.187330 0.000000 36 H 8.611045 6.910829 4.891514 3.968927 5.151650 37 H 6.630390 9.733338 9.761101 5.043092 7.621750 38 H 4.579740 11.774686 11.296386 6.846353 8.505871 39 H 2.672691 14.056941 13.177993 9.017453 9.920715 40 H 2.673502 13.263417 11.200773 8.633042 8.174119 41 H 4.595033 10.788731 8.889306 6.303698 6.365005 42 H 11.044056 5.197641 2.576499 4.785607 6.232279 43 H 11.248748 4.794998 3.549539 4.771995 7.304078 36 37 38 39 40 36 H 0.000000 37 H 5.544785 0.000000 38 H 6.628228 2.245093 0.000000 39 H 8.326100 4.696558 2.451927 0.000000 40 H 6.506359 6.336503 4.950084 4.296197 0.000000 41 H 4.090004 4.788004 4.288778 4.949116 2.476871 42 H 2.499590 7.481379 8.878870 10.711937 8.882073 43 H 3.188510 6.905895 8.533062 10.555726 9.373325 41 42 43 41 H 0.000000 42 H 6.532779 0.000000 43 H 6.992917 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193401 0.0637135 0.0615755 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8036713084 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1037 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1965 723. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000000959 0.000000584 -0.000000358 2 9 0.000000312 0.000001902 -0.000000559 3 9 0.000001142 -0.000000221 0.000000623 4 8 -0.000000771 0.000000225 -0.000000298 5 1 -0.000000430 -0.000000445 -0.000000242 6 7 0.000000409 -0.000000673 0.000000678 7 7 -0.000000257 -0.000000604 0.000000179 8 7 0.000000779 -0.000000845 0.000000432 9 7 -0.000000052 -0.000000256 -0.000000120 10 7 -0.000000234 -0.000000244 -0.000000310 11 6 0.000000521 -0.000000038 -0.000000207 12 6 0.000000581 -0.000000367 0.000000226 13 6 -0.000000147 -0.000000617 0.000000529 14 6 0.000000017 -0.000000356 0.000000148 15 6 0.000000599 -0.000000024 0.000000475 16 6 -0.000000086 0.000000875 -0.000000305 17 6 0.000001405 0.000001136 0.000000170 18 6 0.000001266 0.000001723 -0.000000230 19 6 0.000001132 0.000000344 0.000000707 20 6 0.000001678 0.000000181 0.000000113 21 6 -0.000000131 0.000000059 -0.000000052 22 6 -0.000000133 -0.000000286 -0.000000334 23 6 -0.000001320 0.000000006 -0.000000306 24 6 -0.000000759 0.000000048 -0.000000224 25 6 -0.000000677 -0.000000039 -0.000000201 26 6 -0.000001175 0.000000125 -0.000000368 27 6 -0.000001065 -0.000000186 -0.000000543 28 6 -0.000000393 -0.000000044 -0.000000281 29 6 0.000000106 -0.000000272 -0.000000097 30 6 -0.000000030 -0.000000207 0.000000028 31 6 -0.000000634 -0.000000036 0.000000507 32 1 -0.000000094 -0.000000038 0.000000039 33 1 0.000001217 -0.000001005 0.000000708 34 1 -0.000000175 0.000001026 -0.000000401 35 1 0.000001573 0.000001544 -0.000000032 36 1 0.000000265 -0.000000679 0.000000399 37 1 -0.000001605 0.000000274 -0.000000620 38 1 -0.000001571 0.000000280 -0.000000633 39 1 -0.000001410 0.000000184 -0.000000488 40 1 0.000000412 -0.000000376 0.000000302 41 1 0.000000251 -0.000000366 0.000000214 42 1 0.000000686 -0.000001036 0.000000460 43 1 -0.000000242 -0.000001255 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001902 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 0.000000517 RMS 0.000000134 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 29 30 33 87 DE= 1.18D-11 DEPred=-1.67D-12 R=-7.09D+00 Trust test=-7.09D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00032 0.00143 0.00381 0.00532 0.00694 Eigenvalues --- 0.00955 0.01340 0.01553 0.01591 0.01823 Eigenvalues --- 0.01837 0.01918 0.01961 0.02027 0.02108 Eigenvalues --- 0.02131 0.02145 0.02171 0.02190 0.02198 Eigenvalues --- 0.02222 0.02234 0.02281 0.02300 0.02341 Eigenvalues --- 0.02506 0.02566 0.02578 0.02687 0.02819 Eigenvalues --- 0.03020 0.03178 0.03765 0.05317 0.05616 Eigenvalues --- 0.05722 0.05852 0.06536 0.06667 0.07456 Eigenvalues --- 0.07891 0.08327 0.09127 0.09795 0.11721 Eigenvalues --- 0.11816 0.12980 0.15463 0.15738 0.15885 Eigenvalues --- 0.15932 0.15990 0.16001 0.16015 0.16075 Eigenvalues --- 0.16318 0.17458 0.18247 0.19990 0.20834 Eigenvalues --- 0.21933 0.22154 0.22485 0.22904 0.23384 Eigenvalues --- 0.23894 0.24252 0.24404 0.24448 0.24880 Eigenvalues --- 0.24972 0.25642 0.25820 0.25968 0.28508 Eigenvalues --- 0.28870 0.29805 0.30860 0.31731 0.32428 Eigenvalues --- 0.33067 0.33914 0.34399 0.34802 0.34972 Eigenvalues --- 0.35129 0.35310 0.35370 0.35435 0.35469 Eigenvalues --- 0.35504 0.35596 0.35633 0.35805 0.35957 Eigenvalues --- 0.36052 0.36178 0.36635 0.40207 0.42210 Eigenvalues --- 0.42726 0.43043 0.43694 0.46101 0.46272 Eigenvalues --- 0.46801 0.47897 0.48080 0.48817 0.48896 Eigenvalues --- 0.50766 0.51351 0.51602 0.52726 0.53501 Eigenvalues --- 0.53953 0.56185 0.57130 0.59105 0.60282 Eigenvalues --- 0.64634 0.67118 1.27963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.83862089D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.21422707D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00012718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79901 0.00000 0.00000 0.00000 0.00000 2.79901 R24 2.78017 0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98243 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73768 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 -0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87017 0.00000 0.00000 0.00001 0.00001 1.87019 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15876 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95975 -0.00000 0.00000 0.00001 0.00001 1.95976 A19 1.87489 0.00000 0.00000 -0.00001 -0.00001 1.87488 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 -0.00001 -0.00001 2.00848 A23 2.00472 0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12809 -0.00000 0.00000 0.00001 0.00001 2.12810 A25 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10669 A26 2.03505 0.00000 0.00000 -0.00000 -0.00000 2.03505 A27 2.15078 -0.00000 0.00000 -0.00001 -0.00001 2.15078 A28 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A29 2.08160 0.00000 0.00000 0.00002 0.00002 2.08162 A30 2.10304 -0.00000 0.00000 -0.00001 -0.00001 2.10303 A31 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A32 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A33 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A34 2.10896 0.00000 0.00000 -0.00000 -0.00000 2.10896 A35 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A36 2.08495 0.00000 0.00000 0.00001 0.00001 2.08496 A37 2.02557 -0.00000 0.00000 0.00000 0.00000 2.02557 A38 2.06505 0.00000 0.00000 -0.00001 -0.00001 2.06504 A39 2.17560 0.00000 0.00000 0.00000 0.00000 2.17561 A40 2.14205 0.00000 0.00000 -0.00000 -0.00000 2.14205 A41 2.05648 0.00000 0.00000 -0.00000 -0.00000 2.05648 A42 2.11906 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A43 2.09840 -0.00000 0.00000 0.00001 0.00001 2.09841 A44 2.18862 0.00000 0.00000 -0.00000 -0.00000 2.18862 A45 2.02805 0.00000 0.00000 0.00000 0.00000 2.02806 A46 2.15007 0.00000 0.00000 0.00003 0.00003 2.15010 A47 1.93212 0.00000 0.00000 -0.00000 -0.00000 1.93211 A48 1.93849 -0.00000 0.00000 -0.00001 -0.00001 1.93848 A49 1.98905 -0.00000 0.00000 -0.00000 -0.00000 1.98904 A50 2.19543 0.00000 0.00000 0.00000 0.00000 2.19543 A51 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A52 1.93426 -0.00000 0.00000 -0.00000 -0.00000 1.93426 A53 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A54 2.24818 0.00000 0.00000 -0.00000 -0.00000 2.24818 A55 1.99302 -0.00000 0.00000 0.00000 0.00000 1.99302 A56 2.07723 -0.00000 0.00000 0.00000 0.00000 2.07723 A57 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A58 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A59 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A60 2.07396 0.00000 0.00000 -0.00000 -0.00000 2.07396 A61 2.10898 0.00000 0.00000 0.00000 0.00000 2.10898 A62 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A63 2.07323 -0.00000 0.00000 0.00000 0.00000 2.07323 A64 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A66 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A67 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A68 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A69 2.09607 0.00000 0.00000 0.00000 0.00000 2.09607 A70 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A71 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A72 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A73 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A74 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A75 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A76 3.14121 0.00000 0.00000 0.00000 0.00000 3.14122 A77 3.14197 0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.01023 0.00000 0.00000 0.00000 0.00000 0.01023 D2 3.12739 -0.00000 0.00000 -0.00001 -0.00001 3.12738 D3 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00898 D4 3.13822 0.00000 0.00000 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2.45232 -0.00000 0.00000 -0.00003 -0.00003 2.45229 D42 -0.07057 -0.00000 0.00000 -0.00001 -0.00001 -0.07058 D43 0.09846 0.00000 0.00000 0.00004 0.00004 0.09850 D44 2.66863 -0.00000 0.00000 0.00002 0.00002 2.66865 D45 -2.35733 0.00000 0.00000 0.00004 0.00004 -2.35728 D46 0.21285 -0.00000 0.00000 0.00002 0.00002 0.21286 D47 -2.86660 0.00000 0.00000 0.00004 0.00004 -2.86656 D48 0.28901 0.00000 0.00000 0.00002 0.00002 0.28903 D49 -0.27285 0.00000 0.00000 0.00002 0.00002 -0.27283 D50 2.88276 -0.00000 0.00000 0.00000 0.00000 2.88276 D51 2.30172 0.00000 0.00000 0.00003 0.00003 2.30175 D52 -0.82586 -0.00000 0.00000 0.00002 0.00002 -0.82584 D53 0.05896 -0.00000 0.00000 -0.00003 -0.00003 0.05893 D54 3.05693 -0.00000 0.00000 -0.00002 -0.00002 3.05691 D55 -2.49214 0.00000 0.00000 -0.00002 -0.00002 -2.49216 D56 0.50583 -0.00000 0.00000 -0.00001 -0.00001 0.50582 D57 1.22439 -0.00000 0.00000 -0.00004 -0.00004 1.22435 D58 -2.06083 -0.00000 0.00000 -0.00003 -0.00003 -2.06086 D59 -0.20589 -0.00000 0.00000 -0.00000 -0.00000 -0.20589 D60 -2.56108 -0.00000 0.00000 -0.00001 -0.00001 -2.56108 D61 2.31623 -0.00000 0.00000 0.00002 0.00002 2.31624 D62 -0.03896 -0.00000 0.00000 0.00001 0.00001 -0.03895 D63 3.13520 -0.00000 0.00000 -0.00001 -0.00001 3.13519 D64 -0.20196 -0.00000 0.00000 -0.00001 -0.00001 -0.20197 D65 -0.02055 -0.00000 0.00000 0.00000 0.00000 -0.02054 D66 2.92548 0.00000 0.00000 0.00001 0.00001 2.92548 D67 -2.83982 -0.00000 0.00000 -0.00001 -0.00001 -2.83983 D68 0.48938 0.00000 0.00000 -0.00001 -0.00001 0.48937 D69 0.49330 -0.00000 0.00000 -0.00001 -0.00001 0.49328 D70 -2.46068 -0.00000 0.00000 -0.00001 -0.00001 -2.46069 D71 -0.26551 0.00000 0.00000 0.00003 0.00003 -0.26549 D72 2.67513 0.00000 0.00000 0.00002 0.00002 2.67516 D73 2.74838 -0.00000 0.00000 -0.00001 -0.00001 2.74838 D74 -0.24434 -0.00000 0.00000 -0.00002 -0.00002 -0.24436 D75 -0.10657 -0.00000 0.00000 -0.00006 -0.00006 -0.10663 D76 3.00919 -0.00000 0.00000 -0.00007 -0.00007 3.00911 D77 1.22916 -0.00000 0.00000 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-0.00031 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00001 -0.00001 3.13993 D100 -0.00104 0.00000 0.00000 -0.00001 -0.00001 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00001 -0.00001 3.14108 D104 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D105 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14149 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D109 -0.00016 -0.00000 0.00000 0.00001 0.00001 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 -0.00000 0.00000 0.00001 0.00001 -3.14139 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000667 0.000006 NO RMS Displacement 0.000127 0.000004 NO Predicted change in Energy=-7.513925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704698 5.287740 7.303562 2 9 0 -1.133204 7.890993 3.765936 3 9 0 3.822625 9.715669 3.919642 4 8 0 3.136719 5.682809 4.877090 5 1 0 3.383840 5.429992 3.961554 6 7 0 5.344262 7.383660 0.976090 7 7 0 4.519352 5.987238 2.532703 8 7 0 5.005907 7.108910 3.116892 9 7 0 2.010093 7.549714 8.469479 10 7 0 -0.422500 9.362482 15.450341 11 6 0 4.742477 6.202923 1.250474 12 6 0 5.487721 7.927055 2.170968 13 6 0 4.928905 7.269547 4.559406 14 6 0 3.522422 6.995637 5.054919 15 6 0 2.375989 8.048028 4.911709 16 6 0 1.037579 7.525844 4.551344 17 6 0 0.081589 8.356614 4.102210 18 6 0 0.274815 9.788507 4.207765 19 6 0 1.550910 10.216015 4.186886 20 6 0 2.585962 9.400629 4.372433 21 6 0 3.025075 7.624251 6.286456 22 6 0 2.275238 6.935021 7.356395 23 6 0 1.066905 5.490216 8.883075 24 6 0 1.322253 6.746510 9.352210 25 6 0 0.939911 7.292733 10.667449 26 6 0 0.257256 6.517343 11.611158 27 6 0 -0.095330 7.044495 12.840556 28 6 0 0.233065 8.368241 13.148906 29 6 0 0.915162 9.152641 12.215188 30 6 0 1.262770 8.615142 10.987743 31 6 0 -0.129782 8.918705 14.422346 32 1 0 4.461254 5.483664 0.494735 33 1 0 5.921487 8.890490 2.394011 34 1 0 0.833402 6.470151 4.665901 35 1 0 -0.580713 10.406757 4.473156 36 1 0 3.628543 8.430210 6.690211 37 1 0 0.550405 4.677688 9.371288 38 1 0 -0.004004 5.489065 11.389893 39 1 0 -0.623964 6.435973 13.564972 40 1 0 1.169431 10.178713 12.454594 41 1 0 1.790947 9.216260 10.258621 42 1 0 5.264831 8.271425 4.807289 43 1 0 5.590696 6.540297 5.033444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229284 0.000000 3 F 5.961802 5.283304 0.000000 4 O 2.845089 4.933860 4.201325 0.000000 5 H 3.742830 5.147667 4.308284 0.981423 0.000000 6 N 7.594485 7.070940 4.051930 4.794157 4.071003 7 N 5.583249 6.090692 4.038591 2.738704 1.908278 8 N 5.634080 6.222668 2.973172 2.936993 2.482604 9 N 2.563036 5.667460 5.355152 4.202366 5.167377 10 N 9.354063 11.798123 12.292390 11.747411 12.725758 11 C 6.834145 6.610654 4.506658 4.000164 3.129420 12 C 6.900780 6.810423 3.004920 4.229296 3.723954 13 C 4.674769 6.145320 2.759831 2.414662 2.475604 14 C 3.358188 4.913043 2.962693 1.379822 1.914653 15 C 3.713594 3.694846 2.420326 2.484787 2.961869 16 C 3.609551 2.337199 3.598730 2.812343 3.200842 17 C 4.722407 1.343728 3.984433 4.133218 4.414721 18 C 5.646718 2.403807 3.560236 5.049281 5.359413 19 C 5.833113 3.575946 2.341464 4.851919 5.129953 20 C 5.126792 4.059437 1.354107 3.792123 4.070797 21 C 2.870050 4.869852 3.257595 2.401661 3.216932 22 C 1.744088 5.042098 4.683768 2.908116 3.875443 23 C 1.715412 6.065421 7.077013 4.513218 5.439962 24 C 2.543862 6.208508 6.676868 4.944740 5.919673 25 C 3.990067 7.230948 7.727455 6.398913 7.376423 26 C 4.707695 8.085036 9.060937 7.371257 8.335125 27 C 6.081496 9.172921 10.102884 8.701559 9.672017 28 C 6.769286 9.493924 9.993989 9.168735 10.147321 29 C 6.299595 8.785068 8.808316 8.415625 9.384826 30 C 4.983983 7.643270 7.597504 7.032094 8.000715 31 C 8.199165 10.752773 11.250043 10.594950 11.573453 32 H 7.348273 6.913317 5.481578 4.582476 3.630776 33 H 7.407079 7.256021 2.722810 4.920349 4.568576 34 H 3.019024 2.587715 4.475013 2.443312 2.843021 35 H 6.280019 2.671044 4.491476 6.024794 6.383385 36 H 3.735305 5.613945 3.060413 3.328290 4.062851 37 H 2.445413 6.676814 8.112282 5.281771 6.153011 38 H 4.433767 8.072736 9.397442 7.233138 8.164631 39 H 6.778374 9.919552 11.115798 9.496804 10.454670 40 H 7.123290 9.275159 8.949819 9.027843 9.979263 41 H 4.916613 7.243062 6.675311 6.577025 7.518390 42 H 5.273358 6.493380 2.225695 3.351815 3.511002 43 H 4.671543 6.974366 3.801265 2.604176 2.692942 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203361 6.631969 6.149748 0.000000 10 N 15.705897 14.236556 13.662363 7.611575 0.000000 11 C 1.353356 1.319248 2.091345 7.835419 15.436839 12 C 1.320451 2.198062 1.340252 7.204687 14.605920 13 C 3.609113 2.433018 1.453472 4.887395 12.313829 14 C 4.484028 2.893495 2.443258 3.775362 11.367900 15 C 4.974045 3.807955 3.319605 3.611084 10.982809 16 C 5.599122 4.308707 4.240178 4.037095 11.148686 17 C 6.197983 5.269822 5.174604 4.841824 11.403770 18 C 6.475053 5.938987 5.545582 5.117185 11.272233 19 C 5.720224 5.424990 4.768227 5.065630 11.466834 20 C 4.817834 4.332878 3.561529 4.532472 11.479214 21 C 5.799698 4.359281 3.772984 2.408596 9.944044 22 C 7.094257 5.403919 5.045808 1.298886 8.870305 23 C 9.187019 7.245250 7.168318 2.302650 7.767995 24 C 9.313533 7.569915 7.251196 1.377488 6.861098 25 C 10.645610 8.982806 8.577706 2.458130 5.386658 26 C 11.820863 10.043148 9.749472 3.742776 4.826615 27 C 13.056406 11.343056 10.980730 4.877947 3.505864 28 C 13.239002 11.693810 11.180664 5.071967 2.591309 29 C 12.209158 10.805576 10.182830 4.218837 3.507076 30 C 10.881558 9.433922 8.844778 2.834657 4.828399 31 C 14.598743 13.098532 12.548464 6.472235 1.157323 32 H 2.149742 2.100066 3.132695 8.594957 16.203902 33 H 2.148074 3.227086 2.129523 7.349014 14.523660 34 H 5.898903 4.286019 4.496359 4.125198 11.235969 35 H 7.514912 7.021977 6.627636 5.553879 11.027880 36 H 6.057238 4.903725 4.051120 2.561338 9.696389 37 H 10.039059 8.014593 8.054801 3.345516 7.736195 38 H 11.859204 9.957848 9.806409 4.102643 5.627232 39 H 13.964160 12.180559 11.887417 5.843177 3.487071 40 H 12.529868 11.279820 10.551536 4.847627 3.489266 41 H 10.106921 8.806848 8.110560 2.454879 5.645767 42 H 3.933513 3.308623 2.067831 4.952355 12.116546 43 H 4.151398 2.776213 2.082900 5.064186 12.354553 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481590 2.539533 0.000000 14 C 4.073172 3.612079 1.516165 0.000000 15 C 4.733848 4.148393 2.692124 1.562799 0.000000 16 C 5.135380 5.062699 3.899765 2.590202 1.481175 17 C 5.873215 5.756776 4.988709 3.820895 2.452506 18 C 6.446859 5.898130 5.303713 4.366319 2.817754 19 C 5.908766 4.980134 4.497921 3.874425 2.430286 20 C 4.962107 3.929131 3.172673 2.669593 1.471202 21 C 5.507336 4.805575 2.594819 1.469419 1.578236 22 C 6.626123 6.180035 3.870014 2.618384 2.688015 23 C 8.501434 8.398462 6.064254 4.790682 4.901821 24 C 8.810876 8.385406 6.021003 4.834203 4.745773 25 C 10.214040 9.657905 7.295259 6.185315 5.980078 26 C 11.294239 10.884036 8.492192 7.339914 7.191290 27 C 12.587399 12.074331 9.688707 8.585258 8.365472 28 C 12.907210 12.178718 9.850764 8.844011 8.517399 29 C 11.982242 11.103905 8.846874 7.919591 7.529608 30 C 10.617983 9.800979 7.521615 6.551886 6.203149 31 C 14.304285 13.514287 11.206588 10.236477 9.873661 32 H 1.080538 3.135849 4.464261 4.895176 5.516697 33 H 3.149723 1.079865 2.881252 4.052951 4.429346 34 H 5.197828 5.478133 4.174149 2.767363 2.220291 35 H 7.509610 6.948012 6.340774 5.367485 3.807626 36 H 5.982674 4.912561 2.752891 2.177944 2.208625 37 H 9.265388 9.315582 7.003085 5.730341 5.880459 38 H 11.218132 11.004154 8.611577 7.405223 7.360674 39 H 13.435023 13.015350 10.612701 9.482971 9.299323 40 H 12.413938 11.378512 9.215795 8.391884 7.930367 41 H 9.946780 8.985450 6.790988 5.916729 5.504227 42 H 4.147588 2.668044 1.085381 2.173693 2.899347 43 H 3.891549 3.182368 1.092924 2.117912 3.552803 16 17 18 19 20 16 C 0.000000 17 C 1.343807 0.000000 18 C 2.412364 1.448722 0.000000 19 C 2.762853 2.371381 1.345964 0.000000 20 C 2.438097 2.726696 2.349248 1.330644 0.000000 21 C 2.640158 3.737833 4.070490 3.646724 2.647985 22 C 3.122368 4.174056 4.696588 4.619021 3.883272 23 C 4.786286 5.660721 6.400096 6.679942 6.159931 24 C 4.872034 5.629759 6.067634 6.226581 5.782689 25 C 6.121325 6.706037 6.956921 7.135586 6.839586 26 C 7.174047 7.732922 8.093889 8.394851 8.132365 27 C 8.380109 8.838080 9.065963 9.362406 9.189658 28 C 8.676114 9.047972 9.053336 9.244933 9.144858 29 C 7.835558 8.194445 8.058113 8.123335 8.022586 30 C 6.531807 6.990893 6.951326 6.992672 6.791918 31 C 10.036905 10.337593 10.259527 10.453342 10.421529 32 H 5.687541 6.359967 7.060067 6.670624 5.822016 33 H 5.510799 6.107977 5.998421 4.906462 3.911538 34 H 1.081341 2.107538 3.396085 3.843926 3.427140 35 H 3.305245 2.186168 1.088390 2.159201 3.324194 36 H 3.479328 4.391361 4.388052 3.711104 2.720438 37 H 5.619715 6.443406 7.270377 7.651934 7.172044 38 H 7.211041 7.832017 8.375314 8.754720 8.441149 39 H 9.230061 9.681453 9.980210 10.342499 10.178191 40 H 8.337653 8.617759 8.304383 8.276588 8.242166 41 H 5.999840 6.446883 6.264102 6.158172 5.942495 42 H 4.300122 5.231671 5.249879 4.237869 2.939480 43 H 4.683438 5.875071 6.284202 5.526973 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615091 2.219683 1.365124 0.000000 25 C 4.863220 3.588054 2.539525 1.474584 0.000000 26 C 6.102337 4.727549 3.025386 2.507904 1.399226 27 C 7.282120 5.975584 4.407746 3.777154 2.419864 28 C 7.445943 6.306962 5.213025 4.269806 2.795349 29 C 6.475923 5.511399 4.953722 3.761892 2.419786 30 C 5.117585 4.127297 3.772685 2.484007 1.398425 31 C 8.821646 7.723133 6.623452 5.703781 4.229335 32 H 6.339460 7.346256 9.049082 9.481718 10.915892 33 H 5.014349 6.460979 8.788446 8.611977 9.788703 34 H 2.959996 3.087677 4.335822 4.719835 6.058594 35 H 4.902255 5.340643 6.806939 6.389355 7.097797 36 H 1.084787 2.123871 4.473724 3.903852 4.933662 37 H 4.931776 3.482872 1.079503 2.208198 2.944521 38 H 6.307092 4.853333 2.725983 2.737202 2.160120 39 H 8.228261 6.870287 5.066917 4.650974 3.402261 40 H 6.929258 6.142962 5.894766 4.629056 3.402271 41 H 4.453724 3.723104 4.037297 2.672250 2.142746 42 H 2.761028 4.149889 6.478405 6.206899 7.348758 43 H 3.054080 4.067453 6.032164 6.075678 7.344247 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453197 3.718582 32 H 11.929667 13.252092 13.650143 12.783004 11.407877 33 H 11.075701 12.195905 12.177794 11.026674 9.779146 34 H 6.969273 8.247266 8.713468 8.012127 6.689620 35 H 8.171953 9.030714 8.949102 7.984330 7.003439 36 H 6.264213 7.322171 7.297113 6.197558 4.909161 37 H 2.913294 4.249066 5.290679 5.314698 4.315545 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144891 1.083758 2.154361 3.401633 3.866608 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386107 3.865359 3.391148 2.144576 1.082559 42 H 8.628166 9.734991 9.742208 8.635573 7.371067 43 H 8.468319 9.671406 9.894762 8.958929 7.647849 31 32 33 34 35 31 C 0.000000 32 H 15.061722 0.000000 33 H 13.464750 4.164852 0.000000 34 H 10.105016 5.615433 6.075207 0.000000 35 H 10.069956 8.092349 6.992890 4.187331 0.000000 36 H 8.611013 6.910822 4.891501 3.968939 5.151690 37 H 6.630389 9.733321 9.761077 5.043181 7.621900 38 H 4.579740 11.774677 11.296328 6.846593 8.506324 39 H 2.672689 14.056935 13.177935 9.017679 9.921196 40 H 2.673503 13.263401 11.200754 8.633081 8.174250 41 H 4.595035 10.788711 8.889296 6.303691 6.365034 42 H 11.044009 5.197641 2.576500 4.785617 6.232308 43 H 11.248652 4.794996 3.549568 4.771985 7.304089 36 37 38 39 40 36 H 0.000000 37 H 5.544775 0.000000 38 H 6.628178 2.245098 0.000000 39 H 8.326052 4.696561 2.451928 0.000000 40 H 6.506352 6.336501 4.950084 4.296197 0.000000 41 H 4.090010 4.788000 4.288778 4.949117 2.476872 42 H 2.499608 7.481366 8.878785 10.711853 8.882078 43 H 3.188525 6.905848 8.532889 10.555560 9.373320 41 42 43 41 H 0.000000 42 H 6.532809 0.000000 43 H 6.992949 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193349 0.0637132 0.0615751 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8000178124 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000202 0.000147 -0.000103 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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 913 275. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1185 248. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 5 cycles NFock= 5 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 -0.000001295 -0.000000253 -0.000000803 2 9 0.000000669 0.000001835 -0.000000360 3 9 0.000001111 -0.000000265 0.000000507 4 8 -0.000000449 -0.000000569 0.000001609 5 1 -0.000000489 0.000000677 -0.000000778 6 7 0.000000886 -0.000000525 -0.000000085 7 7 0.000000871 -0.000000074 -0.000000638 8 7 -0.000001524 -0.000000108 -0.000000102 9 7 -0.000000427 -0.000000324 -0.000000501 10 7 0.000000125 -0.000001012 -0.000001648 11 6 -0.000000775 -0.000000785 0.000000638 12 6 0.000001717 -0.000001123 0.000001708 13 6 0.000001156 -0.000001705 0.000000490 14 6 0.000000271 -0.000000499 -0.000000646 15 6 -0.000000388 0.000000765 -0.000000029 16 6 0.000001372 0.000000448 0.000000333 17 6 -0.000000326 0.000002569 -0.000000620 18 6 0.000000859 -0.000000363 0.000000543 19 6 0.000002188 0.000000847 -0.000000401 20 6 0.000001180 0.000001104 0.000000372 21 6 0.000000469 -0.000001229 0.000000499 22 6 -0.000001121 0.000000725 0.000000518 23 6 -0.000000982 0.000000395 -0.000000353 24 6 -0.000000749 -0.000000307 -0.000000261 25 6 -0.000000761 -0.000000098 -0.000000154 26 6 -0.000000973 0.000000179 -0.000000186 27 6 -0.000000811 0.000000320 -0.000000782 28 6 -0.000000527 -0.000000263 -0.000000058 29 6 -0.000000131 -0.000000642 0.000000093 30 6 -0.000000320 0.000000134 0.000000146 31 6 -0.000000831 0.000000783 0.000001130 32 1 0.000000179 0.000000037 -0.000000224 33 1 0.000000930 -0.000000599 0.000000407 34 1 -0.000000175 0.000000786 -0.000000183 35 1 0.000001586 0.000001982 0.000000312 36 1 0.000001021 -0.000000599 -0.000000123 37 1 -0.000001677 0.000000295 -0.000000748 38 1 -0.000001521 0.000000124 -0.000000606 39 1 -0.000001546 0.000000136 -0.000000661 40 1 0.000000561 -0.000000388 0.000000275 41 1 0.000000396 -0.000000297 0.000000341 42 1 0.000000226 -0.000001165 0.000000612 43 1 0.000000025 -0.000000950 0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002569 RMS 0.000000836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001841 RMS 0.000000344 Search for a local minimum. Step number 88 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 45 46 47 48 49 50 51 52 53 54 55 56 58 59 61 62 63 64 65 66 67 69 70 72 74 75 76 77 78 79 80 81 83 84 85 86 87 88 DE= 1.97D-10 DEPred=-7.51D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 4.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00142 0.00197 0.00379 0.00571 0.00620 Eigenvalues --- 0.01198 0.01405 0.01548 0.01615 0.01765 Eigenvalues --- 0.01834 0.01878 0.01967 0.02032 0.02068 Eigenvalues --- 0.02118 0.02159 0.02173 0.02187 0.02207 Eigenvalues --- 0.02222 0.02234 0.02255 0.02317 0.02404 Eigenvalues --- 0.02459 0.02563 0.02573 0.02638 0.02834 Eigenvalues --- 0.02909 0.03652 0.03766 0.05285 0.05645 Eigenvalues --- 0.05772 0.05991 0.06650 0.06679 0.07393 Eigenvalues --- 0.07926 0.08050 0.09120 0.10005 0.11731 Eigenvalues --- 0.12973 0.13657 0.15231 0.15731 0.15872 Eigenvalues --- 0.15978 0.15991 0.16001 0.16015 0.16060 Eigenvalues --- 0.16357 0.17784 0.18546 0.20336 0.20945 Eigenvalues --- 0.21939 0.22168 0.22725 0.22891 0.23380 Eigenvalues --- 0.23915 0.24072 0.24281 0.24494 0.24900 Eigenvalues --- 0.25019 0.25667 0.25884 0.26794 0.28371 Eigenvalues --- 0.28911 0.29795 0.30492 0.31823 0.32442 Eigenvalues --- 0.33012 0.33946 0.34409 0.34873 0.35033 Eigenvalues --- 0.35126 0.35307 0.35367 0.35457 0.35475 Eigenvalues --- 0.35505 0.35607 0.35634 0.35821 0.35931 Eigenvalues --- 0.36048 0.36193 0.36770 0.40060 0.42089 Eigenvalues --- 0.42735 0.42878 0.43943 0.46179 0.46200 Eigenvalues --- 0.46619 0.47561 0.48201 0.48681 0.48921 Eigenvalues --- 0.50588 0.51118 0.51527 0.52713 0.53327 Eigenvalues --- 0.54745 0.56029 0.57055 0.59214 0.60364 Eigenvalues --- 0.64719 0.67558 1.31403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.25809999D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41569384D-03 Quartic linear search produced a step of -0.78000. Iteration 1 RMS(Cart)= 0.00013767 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 3.29585 0.00000 0.00000 -0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 -0.00000 0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74667 R13 2.45454 -0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 0.00000 -0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 -0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00001 0.00001 2.95327 R22 2.77680 -0.00000 -0.00000 0.00000 -0.00000 2.77680 R23 2.79901 -0.00000 -0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98243 -0.00000 0.00000 -0.00001 -0.00000 2.98243 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73769 -0.00000 -0.00000 -0.00000 -0.00000 2.73768 R29 2.54350 0.00000 0.00000 -0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 -0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 -0.00000 0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 -0.00000 0.00000 -0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 -0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 -0.00000 -0.00000 0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 -0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 -0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 0.00000 -0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 -0.00000 0.00000 -0.00000 1.55305 A2 1.87019 -0.00000 -0.00001 0.00000 -0.00001 1.87018 A3 1.79659 0.00000 -0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 -0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28107 -0.00000 -0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 -0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 -0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 -0.00000 -0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 -0.00000 -0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93214 0.00000 -0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 -0.00000 -0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00001 1.90143 A18 1.95976 -0.00000 -0.00001 -0.00000 -0.00001 1.95975 A19 1.87488 0.00000 0.00001 0.00000 0.00001 1.87489 A20 1.90651 -0.00000 -0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 0.00001 0.00000 0.00001 2.00848 A23 2.00472 -0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 -0.00001 -0.00000 -0.00001 2.12809 A25 2.10669 0.00000 -0.00000 -0.00000 -0.00001 2.10668 A26 2.03505 -0.00000 0.00000 -0.00001 -0.00000 2.03505 A27 2.15078 0.00000 0.00001 0.00000 0.00001 2.15078 A28 1.94326 0.00000 -0.00000 -0.00000 -0.00000 1.94326 A29 2.08162 -0.00000 -0.00002 -0.00000 -0.00002 2.08160 A30 2.10303 0.00000 0.00001 0.00001 0.00001 2.10305 A31 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A32 2.08177 -0.00000 -0.00000 -0.00000 -0.00000 2.08177 A33 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A34 2.10896 0.00000 0.00000 -0.00000 0.00000 2.10896 A35 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A36 2.08496 -0.00000 -0.00000 -0.00000 -0.00000 2.08495 A37 2.02557 0.00000 -0.00000 -0.00000 -0.00000 2.02556 A38 2.06504 0.00000 0.00000 0.00000 0.00001 2.06505 A39 2.17561 -0.00000 -0.00000 -0.00000 -0.00000 2.17560 A40 2.14205 0.00000 0.00000 0.00001 0.00001 2.14205 A41 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 A42 2.11905 0.00000 0.00000 0.00000 0.00000 2.11906 A43 2.09841 -0.00000 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2.10898 A62 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A63 2.07323 0.00000 -0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A65 2.09948 -0.00000 -0.00000 -0.00000 -0.00000 2.09948 A66 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 0.00000 -0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 -0.00000 -0.00000 -0.00000 -0.00000 2.09607 A70 2.09108 0.00000 0.00000 0.00000 0.00000 2.09108 A71 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09961 -0.00000 -0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 -0.00000 -0.00000 -0.00000 -0.00000 2.10863 A74 2.07541 0.00000 0.00000 0.00000 0.00000 2.07542 A75 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A76 3.14122 -0.00000 -0.00000 0.00000 -0.00000 3.14122 A77 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.01023 -0.00000 -0.00000 0.00000 -0.00000 0.01023 D2 3.12738 0.00000 0.00001 0.00000 0.00001 3.12739 D3 -0.00898 0.00000 0.00000 0.00000 0.00000 -0.00897 D4 3.13821 -0.00000 0.00001 0.00001 0.00002 3.13823 D5 -0.81037 -0.00000 -0.00003 0.00001 -0.00002 -0.81039 D6 1.74229 0.00000 -0.00003 0.00001 -0.00002 1.74227 D7 2.96363 -0.00000 -0.00003 0.00001 -0.00002 2.96361 D8 -0.00843 -0.00000 -0.00000 0.00000 -0.00000 -0.00843 D9 3.13373 0.00000 0.00000 0.00000 0.00001 3.13374 D10 0.00823 -0.00000 -0.00000 -0.00000 -0.00001 0.00822 D11 -3.12907 0.00000 0.00001 0.00000 0.00001 -3.12906 D12 0.00039 -0.00000 -0.00001 -0.00000 -0.00001 0.00038 D13 3.12702 0.00000 0.00003 -0.00000 0.00003 3.12705 D14 0.00509 0.00000 0.00001 0.00000 0.00001 0.00510 D15 -3.13706 -0.00000 0.00000 -0.00000 -0.00000 -3.13706 D16 -0.00573 0.00000 0.00001 0.00000 0.00001 -0.00572 D17 3.13176 -0.00000 -0.00000 -0.00000 -0.00001 3.13175 D18 -3.13023 -0.00000 -0.00004 0.00000 -0.00004 -3.13027 D19 0.00726 -0.00000 -0.00005 -0.00000 -0.00005 0.00720 D20 -0.87586 -0.00000 0.00001 -0.00002 -0.00001 -0.87586 D21 -3.03020 -0.00000 0.00002 -0.00001 0.00000 -3.03020 D22 1.18213 -0.00000 0.00002 -0.00001 0.00000 1.18213 D23 2.24710 -0.00000 0.00006 -0.00001 0.00004 2.24715 D24 0.09276 0.00000 0.00007 -0.00001 0.00006 0.09281 D25 -1.97810 0.00000 0.00007 -0.00001 0.00006 -1.97804 D26 -0.00847 0.00000 -0.00000 -0.00000 -0.00000 -0.00848 D27 -3.12712 -0.00000 -0.00001 -0.00000 -0.00001 -3.12713 D28 0.00131 0.00000 0.00000 0.00000 0.00001 0.00131 D29 -3.13998 0.00000 0.00000 -0.00001 -0.00001 -3.13999 D30 1.14516 0.00000 0.00001 -0.00000 0.00000 1.14516 D31 -1.36189 0.00000 0.00000 -0.00001 -0.00001 -1.36189 D32 -2.66997 0.00000 0.00001 -0.00000 0.00000 -2.66997 D33 -3.02542 0.00000 -0.00000 -0.00001 -0.00001 -3.02543 D34 0.75072 0.00000 -0.00000 -0.00001 -0.00002 0.75071 D35 -0.55736 -0.00000 -0.00000 -0.00000 -0.00001 -0.55737 D36 -0.92897 -0.00000 -0.00000 -0.00001 -0.00001 -0.92898 D37 2.84717 -0.00000 -0.00001 -0.00001 -0.00002 2.84716 D38 1.53909 -0.00000 -0.00000 -0.00000 -0.00001 1.53908 D39 -0.04212 0.00000 0.00002 -0.00000 0.00002 -0.04210 D40 -2.56499 0.00000 0.00001 0.00001 0.00001 -2.56498 D41 2.45229 0.00000 0.00002 0.00000 0.00002 2.45232 D42 -0.07058 0.00000 0.00001 0.00001 0.00002 -0.07056 D43 0.09850 -0.00000 -0.00003 -0.00000 -0.00004 0.09847 D44 2.66865 -0.00000 -0.00001 -0.00001 -0.00002 2.66863 D45 -2.35728 -0.00000 -0.00003 -0.00001 -0.00004 -2.35732 D46 0.21286 -0.00000 -0.00001 -0.00001 -0.00002 0.21284 D47 -2.86656 -0.00000 -0.00003 0.00001 -0.00002 -2.86658 D48 0.28903 -0.00000 -0.00002 0.00001 -0.00001 0.28902 D49 -0.27283 -0.00000 -0.00002 0.00000 -0.00002 -0.27285 D50 2.88276 0.00000 -0.00000 -0.00000 -0.00000 2.88276 D51 2.30175 0.00000 -0.00002 0.00001 -0.00001 2.30174 D52 -0.82584 0.00000 -0.00001 0.00001 -0.00000 -0.82585 D53 0.05893 0.00000 0.00002 -0.00001 0.00002 0.05895 D54 3.05691 0.00000 0.00002 -0.00001 0.00001 3.05692 D55 -2.49216 -0.00000 0.00001 0.00000 0.00001 -2.49214 D56 0.50582 -0.00000 0.00001 -0.00000 0.00001 0.50582 D57 1.22435 0.00000 0.00003 -0.00001 0.00002 1.22438 D58 -2.06086 0.00000 0.00002 -0.00001 0.00001 -2.06084 D59 -0.20589 -0.00000 0.00000 -0.00001 -0.00001 -0.20590 D60 -2.56108 -0.00000 0.00000 -0.00001 -0.00001 -2.56109 D61 2.31624 -0.00000 -0.00001 0.00000 -0.00001 2.31623 D62 -0.03895 -0.00000 -0.00001 -0.00000 -0.00001 -0.03896 D63 3.13519 0.00000 0.00001 -0.00000 0.00000 3.13520 D64 -0.20197 0.00000 0.00001 -0.00000 0.00001 -0.20196 D65 -0.02054 -0.00000 -0.00000 -0.00000 -0.00001 -0.02055 D66 2.92548 -0.00000 -0.00000 -0.00000 -0.00000 2.92548 D67 -2.83983 0.00000 0.00001 0.00000 0.00001 -2.83982 D68 0.48937 -0.00000 0.00001 0.00001 0.00001 0.48939 D69 0.49328 0.00000 0.00001 0.00000 0.00001 0.49329 D70 -2.46069 0.00000 0.00001 0.00000 0.00001 -2.46068 D71 -0.26549 -0.00000 -0.00002 -0.00000 -0.00002 -0.26551 D72 2.67516 -0.00000 -0.00002 -0.00000 -0.00002 2.67513 D73 2.74838 0.00000 0.00000 -0.00000 0.00000 2.74838 D74 -0.24436 0.00000 0.00001 0.00000 0.00001 -0.24435 D75 -0.10663 -0.00000 0.00005 -0.00002 0.00003 -0.10660 D76 3.00911 0.00000 0.00006 -0.00002 0.00004 3.00916 D77 1.22911 -0.00000 0.00003 -0.00001 0.00002 1.22913 D78 -1.93833 0.00000 0.00004 -0.00001 0.00003 -1.93830 D79 -2.70132 -0.00000 0.00003 -0.00001 0.00002 -2.70130 D80 0.41442 -0.00000 0.00004 -0.00001 0.00003 0.41445 D81 0.00642 -0.00000 -0.00000 -0.00000 -0.00001 0.00641 D82 -3.13551 -0.00000 -0.00000 0.00001 0.00001 -3.13550 D83 -3.14137 0.00000 -0.00001 -0.00001 -0.00002 -3.14139 D84 -0.00011 -0.00000 -0.00001 -0.00000 -0.00001 -0.00012 D85 -3.12562 -0.00000 -0.00013 -0.00007 -0.00021 -3.12583 D86 0.01602 -0.00000 -0.00013 -0.00008 -0.00021 0.01581 D87 0.01632 -0.00000 -0.00013 -0.00008 -0.00022 0.01610 D88 -3.12522 -0.00000 -0.00013 -0.00009 -0.00022 -3.12545 D89 -3.14086 0.00000 0.00000 -0.00001 -0.00001 -3.14087 D90 0.00183 0.00000 -0.00001 -0.00001 -0.00002 0.00180 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00001 0.00068 D92 -3.13982 0.00000 -0.00001 -0.00001 -0.00002 -3.13984 D93 3.14123 -0.00000 0.00000 0.00001 0.00001 3.14125 D94 -0.00008 -0.00000 -0.00000 0.00001 0.00001 -0.00008 D95 -0.00031 0.00000 0.00000 0.00001 0.00001 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00001 -0.00000 -0.00001 -3.14157 D99 3.13993 -0.00000 0.00001 0.00000 0.00001 3.13994 D100 -0.00104 -0.00000 0.00000 0.00000 0.00001 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D103 3.14108 0.00000 0.00001 0.00000 0.00001 3.14110 D104 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14138 0.00000 0.00000 -0.00000 0.00000 3.14138 D108 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00001 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 -0.00001 -0.00000 -0.00001 -3.14140 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000768 0.000006 NO RMS Displacement 0.000138 0.000004 NO Predicted change in Energy=-2.730606D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704788 5.287727 7.303583 2 9 0 -1.133242 7.890868 3.766100 3 9 0 3.822546 9.715676 3.919566 4 8 0 3.136792 5.682802 4.877104 5 1 0 3.383885 5.429999 3.961556 6 7 0 5.344253 7.383680 0.976051 7 7 0 4.519369 5.987262 2.532680 8 7 0 5.005893 7.108955 3.116855 9 7 0 2.010118 7.549723 8.469475 10 7 0 -0.422539 9.362503 15.450309 11 6 0 4.742492 6.202933 1.250449 12 6 0 5.487698 7.927094 2.170923 13 6 0 4.928921 7.269596 4.559371 14 6 0 3.522458 6.995642 5.054916 15 6 0 2.375997 8.048009 4.911725 16 6 0 1.037588 7.525785 4.551415 17 6 0 0.081551 8.356526 4.102319 18 6 0 0.274745 9.788422 4.207863 19 6 0 1.550829 10.215960 4.186912 20 6 0 2.585914 9.400610 4.372423 21 6 0 3.025123 7.624252 6.286459 22 6 0 2.275292 6.935022 7.356404 23 6 0 1.066967 5.490210 8.883084 24 6 0 1.322277 6.746516 9.352204 25 6 0 0.939910 7.292748 10.667432 26 6 0 0.257038 6.517431 11.611045 27 6 0 -0.095561 7.044586 12.840437 28 6 0 0.233039 8.368260 13.148880 29 6 0 0.915350 9.152586 12.215257 30 6 0 1.262966 8.615088 10.987814 31 6 0 -0.129817 8.918726 14.422316 32 1 0 4.461291 5.483658 0.494718 33 1 0 5.921436 8.890546 2.393948 34 1 0 0.833444 6.470088 4.665989 35 1 0 -0.580780 10.406657 4.473301 36 1 0 3.628593 8.430218 6.690198 37 1 0 0.550490 4.677672 9.371304 38 1 0 -0.004395 5.489214 11.389703 39 1 0 -0.624371 6.436123 13.564775 40 1 0 1.169781 10.178602 12.454735 41 1 0 1.791309 9.216150 10.258766 42 1 0 5.264809 8.271491 4.807237 43 1 0 5.590754 6.540380 5.033400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229201 0.000000 3 F 5.961813 5.283305 0.000000 4 O 2.845087 4.933870 4.201335 0.000000 5 H 3.742827 5.147672 4.308273 0.981424 0.000000 6 N 7.594497 7.071037 4.051923 4.794172 4.071013 7 N 5.583255 6.090736 4.038575 2.738711 1.908285 8 N 5.634081 6.222692 2.973156 2.936994 2.482604 9 N 2.563036 5.667347 5.355177 4.202370 5.167378 10 N 9.354061 11.797946 12.292416 11.747412 12.725757 11 C 6.834155 6.610739 4.506645 4.000179 3.129431 12 C 6.900788 6.810489 3.004915 4.229306 3.723960 13 C 4.674778 6.145330 2.759842 2.414663 2.475608 14 C 3.358185 4.913046 2.962711 1.379821 1.914648 15 C 3.713578 3.694849 2.420330 2.484796 2.961864 16 C 3.609500 2.337200 3.598729 2.812352 3.200839 17 C 4.722342 1.343728 3.984436 4.133230 4.414724 18 C 5.646660 2.403808 3.560239 5.049289 5.359411 19 C 5.833080 3.575944 2.341464 4.851924 5.129942 20 C 5.126782 4.059442 1.354106 3.792133 4.070790 21 C 2.870048 4.869834 3.257625 2.401662 3.216929 22 C 1.744089 5.042026 4.683790 2.908121 3.875444 23 C 1.715412 6.065278 7.077026 4.513219 5.439961 24 C 2.543862 6.208355 6.676886 4.944742 5.919674 25 C 3.990066 7.230774 7.727475 6.398915 7.376424 26 C 4.707694 8.084700 9.060931 7.371265 8.335129 27 C 6.081494 9.172599 10.102882 8.701565 9.672020 28 C 6.769285 9.493744 9.994014 9.168737 10.147321 29 C 6.299594 8.785039 8.808368 8.415622 9.384823 30 C 4.983984 7.643262 7.597557 7.032091 8.000712 31 C 8.199164 10.752594 11.250069 10.594952 11.573453 32 H 7.348288 6.913423 5.481566 4.582495 3.630792 33 H 7.407087 7.256076 2.722809 4.920359 4.568582 34 H 3.018960 2.587716 4.475011 2.443317 2.843020 35 H 6.279949 2.671056 4.491476 6.024799 6.383383 36 H 3.735307 5.613939 3.060461 3.328284 4.062842 37 H 2.445412 6.676668 8.112293 5.281769 6.153008 38 H 4.433766 8.072271 9.397415 7.233152 8.164639 39 H 6.778371 9.919136 11.115781 9.496813 10.454674 40 H 7.123290 9.275236 8.949892 9.027837 9.979257 41 H 4.916615 7.243209 6.675396 6.577018 7.518384 42 H 5.273362 6.493373 2.225703 3.351813 3.511001 43 H 4.671574 6.974381 3.801275 2.604189 2.692966 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631980 6.149755 0.000000 10 N 15.705915 14.236567 13.662374 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835435 15.436853 12 C 1.320452 2.198062 1.340252 7.204702 14.605937 13 C 3.609113 2.433020 1.453473 4.887412 12.313851 14 C 4.484044 2.893499 2.443256 3.775366 11.367903 15 C 4.974074 3.807963 3.319599 3.611058 10.982779 16 C 5.599177 4.308729 4.240184 4.037026 11.148605 17 C 6.198065 5.269858 5.174623 4.841729 11.403638 18 C 6.475130 5.939015 5.545594 5.117092 11.272098 19 C 5.720271 5.424998 4.768225 5.065581 11.466764 20 C 4.817861 4.332880 3.561522 4.532456 11.479190 21 C 5.799713 4.359285 3.772980 2.408599 9.944045 22 C 7.094273 5.403928 5.045811 1.298885 8.870302 23 C 9.187033 7.245259 7.168325 2.302650 7.767993 24 C 9.313550 7.569926 7.251205 1.377489 6.861097 25 C 10.645627 8.982818 8.577717 2.458129 5.386656 26 C 11.820882 10.043170 9.749503 3.742777 4.826614 27 C 13.056425 11.343076 10.980758 4.877946 3.505864 28 C 13.239020 11.693822 11.180676 5.071966 2.591308 29 C 12.209175 10.805578 10.182824 4.218835 3.507075 30 C 10.881574 9.433924 8.844769 2.834655 4.828397 31 C 14.598762 13.098544 12.548476 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594977 16.203917 33 H 2.148073 3.227088 2.129525 7.349030 14.523681 34 H 5.898956 4.286044 4.496365 4.125127 11.235885 35 H 7.514996 7.022007 6.627647 5.553757 11.027692 36 H 6.057244 4.903720 4.051108 2.561359 9.696410 37 H 10.039070 8.014600 8.054806 3.345517 7.736196 38 H 11.859224 9.957879 9.806456 4.102645 5.627231 39 H 13.964179 12.180585 11.887456 5.843177 3.487073 40 H 12.529883 11.279815 10.551516 4.847625 3.489264 41 H 10.106936 8.806840 8.110532 2.454877 5.645764 42 H 3.933510 3.308623 2.067830 4.952368 12.116568 43 H 4.151385 2.776221 2.082904 5.064221 12.354597 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073185 3.612089 1.516165 0.000000 15 C 4.733872 4.148410 2.692119 1.562803 0.000000 16 C 5.135428 5.062734 3.899766 2.590202 1.481175 17 C 5.873286 5.756833 4.988718 3.820901 2.452509 18 C 6.446921 5.898182 5.303716 4.366321 2.817751 19 C 5.908799 4.980166 4.497921 3.874429 2.430281 20 C 4.962125 3.929148 3.172673 2.669603 1.471205 21 C 5.507349 4.805583 2.594815 1.469419 1.578235 22 C 6.626138 6.180046 3.870023 2.618386 2.687998 23 C 8.501445 8.398475 6.064273 4.790682 4.901794 24 C 8.810890 8.385422 6.021026 4.834206 4.745742 25 C 10.214054 9.657922 7.295284 6.185319 5.980044 26 C 11.294253 10.884065 8.492253 7.339924 7.191213 27 C 12.587413 12.074359 9.688763 8.585267 8.365401 28 C 12.907224 12.178736 9.850789 8.844015 8.517367 29 C 11.982256 11.103911 8.846864 7.919590 7.529619 30 C 10.617997 9.800983 7.521600 6.551884 6.203166 31 C 14.304300 13.514305 11.206612 10.236481 9.873631 32 H 1.080538 3.135850 4.464264 4.895192 5.516729 33 H 3.149724 1.079865 2.881253 4.052962 4.429358 34 H 5.197878 5.478166 4.174148 2.767357 2.220290 35 H 7.509680 6.948065 6.340770 5.367481 3.807619 36 H 5.982678 4.912561 2.752876 2.177940 2.208630 37 H 9.265397 9.315593 7.003102 5.730340 5.880433 38 H 11.218146 11.004193 8.611668 7.405238 7.360564 39 H 13.435036 13.015385 10.612777 9.482982 9.299229 40 H 12.413952 11.378510 9.215760 8.391879 7.930408 41 H 9.946795 8.985442 6.790935 5.916722 5.504295 42 H 4.147587 2.668040 1.085380 2.173688 2.899327 43 H 3.891547 3.182354 1.092924 2.117918 3.552804 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412361 1.448720 0.000000 19 C 2.762846 2.371377 1.345964 0.000000 20 C 2.438098 2.726701 2.349251 1.330643 0.000000 21 C 2.640146 3.737820 4.070476 3.646723 2.647997 22 C 3.122319 4.173996 4.696530 4.618991 3.883266 23 C 4.786208 5.660611 6.399995 6.679885 6.159910 24 C 4.871950 5.629638 6.067517 6.226518 5.782665 25 C 6.121235 6.705901 6.956786 7.135513 6.839558 26 C 7.173871 7.732660 8.093627 8.394687 8.132284 27 C 8.379945 8.837831 9.065710 9.362250 9.189583 28 C 8.676028 9.047836 9.053197 9.244860 9.144832 29 C 7.835554 8.194430 8.058103 8.123357 8.022615 30 C 6.531815 6.990896 6.951333 6.992705 6.791954 31 C 10.036823 10.337460 10.259390 10.453271 10.421504 32 H 5.687602 6.360054 7.060143 6.670665 5.822040 33 H 5.510827 6.108025 5.998466 4.906490 3.911552 34 H 1.081342 2.107538 3.396082 3.843919 3.427141 35 H 3.305244 2.186172 1.088390 2.159199 3.324192 36 H 3.479324 4.391360 4.388052 3.711120 2.720463 37 H 5.619640 6.443297 7.270277 7.651878 7.172023 38 H 7.210794 7.831656 8.374959 8.754488 8.441028 39 H 9.229850 9.681133 9.979886 10.342291 10.178087 40 H 8.337708 8.617833 8.304470 8.276683 8.242237 41 H 5.999941 6.447020 6.264255 6.158317 5.942597 42 H 4.300107 5.231663 5.249864 4.237854 2.939464 43 H 4.683445 5.875084 6.284207 5.526973 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889855 2.424517 0.000000 24 C 3.615093 2.219683 1.365124 0.000000 25 C 4.863223 3.588053 2.539524 1.474584 0.000000 26 C 6.102341 4.727548 3.025383 2.507903 1.399226 27 C 7.282123 5.975582 4.407743 3.777152 2.419863 28 C 7.445945 6.306960 5.213024 4.269805 2.795349 29 C 6.475924 5.511396 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484008 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339479 7.346277 9.049098 9.481734 10.915908 33 H 5.014356 6.460991 8.788461 8.611995 9.788723 34 H 2.959978 3.087624 4.335733 4.719744 6.058500 35 H 4.902229 5.340569 6.806813 6.389206 7.097618 36 H 1.084787 2.123879 4.473737 3.903873 4.933685 37 H 4.931776 3.482872 1.079503 2.208198 2.944523 38 H 6.307097 4.853333 2.725978 2.737202 2.160121 39 H 8.228265 6.870285 5.066912 4.650971 3.402260 40 H 6.929258 6.142959 5.894767 4.629056 3.402270 41 H 4.453725 3.723103 4.037301 2.672253 2.142747 42 H 2.761016 4.149893 6.478420 6.206918 7.348781 43 H 3.054079 4.067478 6.032211 6.075727 7.344299 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929676 13.252101 13.650160 12.783027 11.407901 33 H 11.075737 12.195940 12.177815 11.026680 9.779149 34 H 6.969096 8.247103 8.713379 8.012113 6.689617 35 H 8.171622 9.030389 8.948912 7.984295 7.003427 36 H 6.264254 7.322209 7.297136 6.197562 4.909162 37 H 2.913292 4.249064 5.290680 5.314701 4.315550 38 H 1.083776 2.128878 3.382304 3.866234 3.396882 39 H 2.144890 1.083758 2.154362 3.401634 3.866608 40 H 3.866404 3.401752 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144574 1.082559 42 H 8.628227 9.735049 9.742231 8.635559 7.371047 43 H 8.468440 9.671517 9.894810 8.958911 7.647824 31 32 33 34 35 31 C 0.000000 32 H 15.061738 0.000000 33 H 13.464772 4.164851 0.000000 34 H 10.104930 5.615498 6.075232 0.000000 35 H 10.069766 8.092437 6.992933 4.187330 0.000000 36 H 8.611035 6.910830 4.891502 3.968928 5.151675 37 H 6.630390 9.733333 9.761090 5.043095 7.621776 38 H 4.579740 11.774680 11.296378 6.846344 8.505885 39 H 2.672692 14.056939 13.177980 9.017470 9.920783 40 H 2.673503 13.263429 11.200747 8.633120 8.174335 41 H 4.595033 10.788742 8.889282 6.303770 6.365195 42 H 11.044032 5.197641 2.576500 4.785603 6.232283 43 H 11.248698 4.794996 3.549554 4.771994 7.304084 36 37 38 39 40 36 H 0.000000 37 H 5.544786 0.000000 38 H 6.628232 2.245091 0.000000 39 H 8.326099 4.696556 2.451926 0.000000 40 H 6.506342 6.336505 4.950085 4.296198 0.000000 41 H 4.089986 4.788007 4.288779 4.949116 2.476870 42 H 2.499588 7.481380 8.878876 10.711932 8.882035 43 H 3.188502 6.905893 8.533067 10.555709 9.373253 41 42 43 41 H 0.000000 42 H 6.532745 0.000000 43 H 6.992852 1.775988 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193381 0.0637132 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8023465403 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000047 -0.000041 0.000026 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. B after Tr= 0.000193 -0.000148 0.000102 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2079 298. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1037 319. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001140 -0.000000152 -0.000000334 2 9 0.000000698 0.000001961 -0.000000279 3 9 0.000001649 -0.000000317 0.000000475 4 8 -0.000000501 -0.000000153 -0.000000866 5 1 -0.000000623 -0.000000194 0.000000189 6 7 0.000000940 -0.000000217 0.000000289 7 7 -0.000000244 -0.000000245 0.000000241 8 7 0.000000776 -0.000000650 0.000000512 9 7 -0.000000359 -0.000000067 0.000000401 10 7 -0.000000505 -0.000000161 0.000000094 11 6 0.000000174 -0.000000257 0.000000322 12 6 0.000000394 -0.000001003 0.000000108 13 6 -0.000000164 -0.000000711 0.000000024 14 6 -0.000000321 0.000000133 0.000000374 15 6 0.000000949 -0.000000129 -0.000000510 16 6 -0.000000155 0.000001202 -0.000000290 17 6 0.000000727 0.000000796 -0.000000146 18 6 0.000001752 0.000001665 0.000000117 19 6 0.000001460 0.000000972 0.000000388 20 6 0.000000581 -0.000000200 0.000000614 21 6 0.000000033 -0.000000179 0.000000388 22 6 0.000000017 -0.000000466 -0.000000109 23 6 -0.000001085 0.000000364 -0.000000822 24 6 -0.000000532 0.000000185 -0.000000204 25 6 -0.000000496 0.000000031 -0.000000240 26 6 -0.000001052 0.000000174 -0.000000762 27 6 -0.000001100 0.000000329 0.000000023 28 6 -0.000000637 -0.000000268 0.000000017 29 6 -0.000000090 -0.000000066 0.000000294 30 6 -0.000000054 -0.000000691 -0.000000062 31 6 -0.000000218 -0.000000195 -0.000000422 32 1 -0.000000128 -0.000000035 -0.000000025 33 1 0.000001229 -0.000001020 0.000000874 34 1 -0.000000185 0.000000850 -0.000000465 35 1 0.000001535 0.000001432 0.000000032 36 1 0.000000133 -0.000000453 0.000000487 37 1 -0.000001582 0.000000374 -0.000000665 38 1 -0.000001491 0.000000269 -0.000000624 39 1 -0.000001310 0.000000255 -0.000000525 40 1 0.000000271 -0.000000489 0.000000261 41 1 0.000000219 -0.000000363 0.000000063 42 1 0.000000668 -0.000000939 0.000000525 43 1 -0.000000231 -0.000001372 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000563 RMS 0.000000151 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 29 33 35 62 73 88 89 DE= -1.86D-10 DEPred=-2.73D-10 R= 6.79D-01 Trust test= 6.79D-01 RLast= 4.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00128 0.00243 0.00275 0.00449 0.00742 Eigenvalues --- 0.01151 0.01405 0.01543 0.01620 0.01706 Eigenvalues --- 0.01836 0.01887 0.01979 0.02026 0.02052 Eigenvalues --- 0.02117 0.02149 0.02172 0.02186 0.02205 Eigenvalues --- 0.02221 0.02234 0.02260 0.02322 0.02374 Eigenvalues --- 0.02440 0.02558 0.02577 0.02612 0.02837 Eigenvalues --- 0.02919 0.03246 0.03802 0.05264 0.05668 Eigenvalues --- 0.05726 0.05903 0.06651 0.06659 0.07421 Eigenvalues --- 0.07976 0.08238 0.09110 0.10221 0.11936 Eigenvalues --- 0.12964 0.13536 0.15294 0.15724 0.15877 Eigenvalues --- 0.15955 0.15989 0.16000 0.16018 0.16089 Eigenvalues --- 0.16414 0.17514 0.18585 0.20539 0.20602 Eigenvalues --- 0.21954 0.22174 0.22731 0.22909 0.23495 Eigenvalues --- 0.23907 0.24088 0.24333 0.24486 0.24935 Eigenvalues --- 0.25020 0.25726 0.25905 0.26978 0.28495 Eigenvalues --- 0.28784 0.29839 0.30836 0.31877 0.32449 Eigenvalues --- 0.32998 0.34173 0.34391 0.34911 0.35024 Eigenvalues --- 0.35147 0.35301 0.35349 0.35450 0.35472 Eigenvalues --- 0.35515 0.35602 0.35643 0.35818 0.35962 Eigenvalues --- 0.36060 0.36223 0.36682 0.40110 0.42108 Eigenvalues --- 0.42757 0.42968 0.44323 0.46143 0.46288 Eigenvalues --- 0.46717 0.47785 0.48221 0.48724 0.49439 Eigenvalues --- 0.50672 0.51201 0.51614 0.52792 0.53342 Eigenvalues --- 0.54605 0.56315 0.57091 0.59130 0.60258 Eigenvalues --- 0.64810 0.67316 1.27491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.68148914D-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: 0.62107 0.37893 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74667 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 -0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95327 -0.00000 -0.00000 -0.00000 -0.00001 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 -0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 -0.00000 0.00000 -0.00000 2.78017 R25 2.98243 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 0.00000 -0.00000 2.53943 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73768 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-5.966766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704797 5.287712 7.303586 2 9 0 -1.133240 7.890946 3.766132 3 9 0 3.822582 9.715661 3.919580 4 8 0 3.136769 5.682796 4.877092 5 1 0 3.383850 5.429998 3.961540 6 7 0 5.344255 7.383671 0.976044 7 7 0 4.519327 5.987263 2.532660 8 7 0 5.005887 7.108934 3.116845 9 7 0 2.010129 7.549710 8.469476 10 7 0 -0.422607 9.362522 15.450276 11 6 0 4.742455 6.202941 1.250431 12 6 0 5.487717 7.927068 2.170921 13 6 0 4.928922 7.269563 4.559363 14 6 0 3.522455 6.995630 5.054911 15 6 0 2.376010 8.048010 4.911729 16 6 0 1.037589 7.525814 4.551421 17 6 0 0.081565 8.356577 4.102345 18 6 0 0.274785 9.788470 4.207906 19 6 0 1.550877 10.215986 4.186949 20 6 0 2.585947 9.400614 4.372442 21 6 0 3.025134 7.624237 6.286461 22 6 0 2.275303 6.935008 7.356406 23 6 0 1.066980 5.490198 8.883088 24 6 0 1.322291 6.746504 9.352208 25 6 0 0.939917 7.292739 10.667432 26 6 0 0.257143 6.517390 11.611089 27 6 0 -0.095473 7.044552 12.840474 28 6 0 0.233012 8.368267 13.148864 29 6 0 0.915228 9.152624 12.215199 30 6 0 1.262863 8.615117 10.987764 31 6 0 -0.129865 8.918742 14.422290 32 1 0 4.461230 5.483682 0.494692 33 1 0 5.921487 8.890502 2.393958 34 1 0 0.833430 6.470117 4.665983 35 1 0 -0.580727 10.406715 4.473359 36 1 0 3.628610 8.430198 6.690202 37 1 0 0.550495 4.677663 9.371306 38 1 0 -0.004196 5.489140 11.389789 39 1 0 -0.624205 6.436063 13.564846 40 1 0 1.169569 10.178672 12.454636 41 1 0 1.791131 9.216205 10.258683 42 1 0 5.264830 8.271448 4.807238 43 1 0 5.590741 6.540328 5.033382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229231 0.000000 3 F 5.961815 5.283305 0.000000 4 O 2.845084 4.933876 4.201330 0.000000 5 H 3.742824 5.147675 4.308266 0.981423 0.000000 6 N 7.594503 7.071058 4.051922 4.794178 4.071021 7 N 5.583250 6.090729 4.038558 2.738710 1.908285 8 N 5.634079 6.222700 2.973149 2.936996 2.482608 9 N 2.563038 5.667332 5.355174 4.202370 5.167376 10 N 9.354062 11.797870 12.292408 11.747415 12.725758 11 C 6.834156 6.610742 4.506631 4.000181 3.129435 12 C 6.900792 6.810512 3.004920 4.229311 3.723967 13 C 4.674770 6.145335 2.759838 2.414662 2.475609 14 C 3.358185 4.913048 2.962705 1.379822 1.914648 15 C 3.713590 3.694847 2.420329 2.484792 2.961856 16 C 3.609525 2.337200 3.598727 2.812353 3.200835 17 C 4.722368 1.343727 3.984435 4.133233 4.414723 18 C 5.646679 2.403809 3.560238 5.049289 5.359408 19 C 5.833095 3.575945 2.341465 4.851924 5.129940 20 C 5.126791 4.059441 1.354107 3.792130 4.070784 21 C 2.870049 4.869832 3.257622 2.401662 3.216928 22 C 1.744090 5.042028 4.683789 2.908119 3.875441 23 C 1.715412 6.065294 7.077025 4.513216 5.439958 24 C 2.543863 6.208351 6.676885 4.944741 5.919672 25 C 3.990067 7.230752 7.727472 6.398915 7.376422 26 C 4.707695 8.084749 9.060938 7.371262 8.335125 27 C 6.081495 9.172623 10.102887 8.701564 9.672018 28 C 6.769287 9.493689 9.994007 9.168739 10.147321 29 C 6.299596 8.784918 8.808349 8.415626 9.384824 30 C 4.983984 7.643147 7.597538 7.032094 8.000712 31 C 8.199165 10.752527 11.250059 10.594954 11.573453 32 H 7.348290 6.913418 5.481549 4.582497 3.630794 33 H 7.407092 7.256111 2.722831 4.920365 4.568589 34 H 3.018992 2.587716 4.475009 2.443320 2.843015 35 H 6.279967 2.671055 4.491476 6.024797 6.383380 36 H 3.735306 5.613929 3.060456 3.328287 4.062844 37 H 2.445412 6.676685 8.112292 5.281767 6.153005 38 H 4.433767 8.072395 9.397433 7.233145 8.164634 39 H 6.778373 9.919203 11.115792 9.496810 10.454671 40 H 7.123291 9.275059 8.949862 9.027843 9.979260 41 H 4.916616 7.243030 6.675363 6.577024 7.518386 42 H 5.273354 6.493380 2.225706 3.351813 3.511002 43 H 4.671556 6.974383 3.801274 2.604183 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203383 6.631976 6.149757 0.000000 10 N 15.705920 14.236568 13.662383 7.611574 0.000000 11 C 1.353357 1.319247 2.091345 7.835433 15.436852 12 C 1.320452 2.198062 1.340251 7.204708 14.605948 13 C 3.609113 2.433020 1.453472 4.887415 12.313867 14 C 4.484048 2.893494 2.443257 3.775366 11.367907 15 C 4.974077 3.807946 3.319597 3.611058 10.982767 16 C 5.599187 4.308716 4.240187 4.037023 11.148574 17 C 6.198081 5.269847 5.174628 4.841717 11.403580 18 C 6.475146 5.939002 5.545597 5.117073 11.272030 19 C 5.720283 5.424985 4.768227 5.065569 11.466716 20 C 4.817867 4.332865 3.561520 4.532450 11.479166 21 C 5.799718 4.359280 3.772981 2.408598 9.944046 22 C 7.094278 5.403923 5.045811 1.298885 8.870303 23 C 9.187038 7.245254 7.168323 2.302649 7.767993 24 C 9.313554 7.569922 7.251205 1.377489 6.861097 25 C 10.645631 8.982815 8.577719 2.458129 5.386656 26 C 11.820885 10.043163 9.749496 3.742776 4.826613 27 C 13.056429 11.343071 10.980755 4.877947 3.505862 28 C 13.239025 11.693822 11.180682 5.071967 2.591308 29 C 12.209180 10.805582 10.182838 4.218836 3.507076 30 C 10.881579 9.433926 8.844783 2.834656 4.828398 31 C 14.598766 13.098544 12.548483 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594972 16.203912 33 H 2.148074 3.227087 2.129524 7.349038 14.523696 34 H 5.898963 4.286030 4.496367 4.125131 11.235863 35 H 7.515012 7.021995 6.627649 5.553734 11.027604 36 H 6.057249 4.903719 4.051112 2.561358 9.696415 37 H 10.039075 8.014597 8.054805 3.345516 7.736194 38 H 11.859227 9.957868 9.806440 4.102644 5.627229 39 H 13.964183 12.180578 11.887448 5.843177 3.487069 40 H 12.529888 11.279822 10.551538 4.847626 3.489267 41 H 10.106941 8.806847 8.110554 2.454878 5.645767 42 H 3.933511 3.308623 2.067830 4.952370 12.116585 43 H 4.151383 2.776225 2.082903 5.064225 12.354627 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612094 1.516165 0.000000 15 C 4.733862 4.148418 2.692118 1.562799 0.000000 16 C 5.135422 5.062748 3.899768 2.590203 1.481175 17 C 5.873284 5.756853 4.988720 3.820901 2.452508 18 C 6.446918 5.898202 5.303715 4.366317 2.817749 19 C 5.908794 4.980183 4.497920 3.874425 2.430282 20 C 4.962116 3.929160 3.172672 2.669599 1.471204 21 C 5.507348 4.805590 2.594816 1.469419 1.578238 22 C 6.626137 6.180051 3.870022 2.618385 2.688003 23 C 8.501445 8.398478 6.064267 4.790681 4.901801 24 C 8.810889 8.385426 6.021025 4.834206 4.745745 25 C 10.214052 9.657927 7.295287 6.185319 5.980043 26 C 11.294252 10.884064 8.492239 7.339921 7.191232 27 C 12.587412 12.074361 9.688755 8.585266 8.365414 28 C 12.907223 12.178744 9.850799 8.844017 8.517359 29 C 11.982255 11.103925 8.846891 7.919594 7.529590 30 C 10.617995 9.800996 7.521626 6.551889 6.203137 31 C 14.304298 13.514314 11.206625 10.236483 9.873619 32 H 1.080538 3.135850 4.464264 4.895190 5.516714 33 H 3.149724 1.079865 2.881251 4.052970 4.429376 34 H 5.197870 5.478177 4.174151 2.767361 2.220290 35 H 7.509677 6.948084 6.340768 5.367476 3.807617 36 H 5.982678 4.912567 2.752882 2.177942 2.208629 37 H 9.265398 9.315596 7.003097 5.730339 5.880439 38 H 11.218146 11.004187 8.611637 7.405233 7.360602 39 H 13.435036 13.015383 10.612760 9.482979 9.299252 40 H 12.413950 11.378528 9.215801 8.391886 7.930363 41 H 9.946792 8.985461 6.790979 5.916729 5.504242 42 H 4.147587 2.668041 1.085381 2.173689 2.899332 43 H 3.891547 3.182349 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349249 1.330643 0.000000 21 C 2.640148 3.737818 4.070468 3.646718 2.647994 22 C 3.122326 4.173998 4.696527 4.618990 3.883266 23 C 4.786222 5.660624 6.400002 6.679892 6.159914 24 C 4.871953 5.629635 6.067509 6.226513 5.782663 25 C 6.121230 6.705884 6.956763 7.135497 6.839551 26 C 7.173905 7.732701 8.093663 8.394714 8.132301 27 C 8.379966 8.837853 9.065726 9.362262 9.189592 28 C 8.676007 9.047794 9.053146 9.244823 9.144814 29 C 7.835494 8.194332 8.057990 8.123274 8.022570 30 C 6.531756 6.990801 6.951225 6.992626 6.791910 31 C 10.036795 10.337407 10.259328 10.453227 10.421482 32 H 5.687589 6.360044 7.060133 6.670654 5.822026 33 H 5.510851 6.108056 5.998499 4.906522 3.911577 34 H 1.081342 2.107539 3.396083 3.843922 3.427141 35 H 3.305243 2.186171 1.088390 2.159199 3.324191 36 H 3.479322 4.391350 4.388033 3.711104 2.720453 37 H 5.619654 6.443310 7.270285 7.651885 7.172027 38 H 7.210869 7.831756 8.375053 8.754556 8.441069 39 H 9.229893 9.681188 9.979936 10.342328 10.178110 40 H 8.337618 8.617688 8.304303 8.276560 8.242170 41 H 5.999840 6.446865 6.264079 6.158185 5.942523 42 H 4.300113 5.231669 5.249866 4.237857 2.939469 43 H 4.683445 5.875084 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889853 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269806 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623452 5.703780 4.229335 32 H 6.339475 7.346274 9.049097 9.481732 10.915905 33 H 5.014366 6.460998 8.788465 8.612001 9.788731 34 H 2.959985 3.087636 4.335754 4.719754 6.058502 35 H 4.902219 5.340563 6.806819 6.389193 7.097587 36 H 1.084787 2.123879 4.473734 3.903870 4.933684 37 H 4.931774 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402261 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478414 6.206917 7.348783 43 H 3.054081 4.067473 6.032199 6.075724 7.344304 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408415 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929676 13.252101 13.650155 12.783018 11.407892 33 H 11.075737 12.195943 12.177827 11.026699 9.779167 34 H 6.969135 8.247129 8.713366 8.012066 6.689571 35 H 8.171662 9.030405 8.948845 7.984154 7.003293 36 H 6.264244 7.322202 7.297138 6.197574 4.909174 37 H 2.913293 4.249066 5.290680 5.314700 4.315547 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386107 3.865358 3.391147 2.144575 1.082559 42 H 8.628211 9.735039 9.742242 8.635588 7.371075 43 H 8.468413 9.671502 9.894830 8.958962 7.647872 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464785 4.164851 0.000000 34 H 10.104911 5.615484 6.075252 0.000000 35 H 10.069686 8.092427 6.992967 4.187331 0.000000 36 H 8.611039 6.910829 4.891511 3.968931 5.151653 37 H 6.630390 9.733334 9.761093 5.043115 7.621783 38 H 4.579741 11.774685 11.296369 6.846423 8.505995 39 H 2.672691 14.056941 13.177977 9.017517 9.920842 40 H 2.673503 13.263417 11.200774 8.633046 8.174125 41 H 4.595034 10.788729 8.889309 6.303688 6.364982 42 H 11.044046 5.197641 2.576499 4.785609 6.232284 43 H 11.248723 4.794998 3.549545 4.771994 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628214 2.245095 0.000000 39 H 8.326087 4.696559 2.451927 0.000000 40 H 6.506361 6.336503 4.950084 4.296197 0.000000 41 H 4.090011 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481374 8.878843 10.711912 8.882080 43 H 3.188514 6.905880 8.533008 10.555676 9.373330 41 42 43 41 H 0.000000 42 H 6.532794 0.000000 43 H 6.992933 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193387 0.0637134 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8026690486 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000053 0.000046 -0.000030 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3317 1218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3208 1101. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 5 cycles NFock= 5 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 -0.000000991 0.000000299 -0.000000353 2 9 0.000000659 0.000002065 -0.000000378 3 9 0.000001326 -0.000000225 0.000000500 4 8 -0.000000583 0.000000078 -0.000000132 5 1 -0.000000522 -0.000000242 -0.000000312 6 7 0.000000565 -0.000000528 0.000000660 7 7 -0.000000271 -0.000000437 0.000000172 8 7 0.000000422 -0.000000762 0.000000357 9 7 -0.000000089 -0.000000188 -0.000000078 10 7 -0.000000543 0.000000196 0.000000626 11 6 0.000000340 -0.000000164 -0.000000070 12 6 0.000000774 -0.000000516 0.000000287 13 6 0.000000306 -0.000000726 0.000000328 14 6 -0.000000109 -0.000000682 0.000000146 15 6 0.000000590 0.000000461 0.000000224 16 6 0.000000297 0.000000707 -0.000000234 17 6 0.000000609 0.000001260 -0.000000098 18 6 0.000001240 0.000001353 -0.000000060 19 6 0.000001499 0.000000609 0.000000492 20 6 0.000001146 0.000000106 0.000000273 21 6 0.000000198 -0.000000095 -0.000000029 22 6 -0.000000440 -0.000000064 -0.000000175 23 6 -0.000001310 -0.000000002 -0.000000333 24 6 -0.000000773 -0.000000063 -0.000000308 25 6 -0.000000700 -0.000000122 -0.000000250 26 6 -0.000001160 0.000000031 -0.000000195 27 6 -0.000001046 0.000000010 -0.000000485 28 6 -0.000000436 0.000000083 -0.000000150 29 6 -0.000000038 -0.000000414 0.000000028 30 6 -0.000000079 0.000000074 0.000000129 31 6 -0.000000236 -0.000000674 -0.000000903 32 1 -0.000000085 -0.000000035 0.000000043 33 1 0.000001184 -0.000000994 0.000000684 34 1 -0.000000191 0.000000978 -0.000000313 35 1 0.000001530 0.000001524 0.000000049 36 1 0.000000415 -0.000000708 0.000000373 37 1 -0.000001598 0.000000358 -0.000000634 38 1 -0.000001512 0.000000283 -0.000000613 39 1 -0.000001404 0.000000186 -0.000000575 40 1 0.000000429 -0.000000407 0.000000251 41 1 0.000000278 -0.000000382 0.000000249 42 1 0.000000594 -0.000001071 0.000000504 43 1 -0.000000287 -0.000001160 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 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 0.000000811 RMS 0.000000080 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 29 30 33 88 90 DE= -4.68D-11 DEPred=-5.97D-11 R= 7.85D-01 Trust test= 7.85D-01 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00124 0.00186 0.00312 0.00450 0.00818 Eigenvalues --- 0.01221 0.01323 0.01549 0.01622 0.01755 Eigenvalues --- 0.01845 0.01898 0.01994 0.02026 0.02098 Eigenvalues --- 0.02116 0.02157 0.02172 0.02194 0.02202 Eigenvalues --- 0.02222 0.02234 0.02254 0.02326 0.02366 Eigenvalues --- 0.02447 0.02558 0.02577 0.02608 0.02822 Eigenvalues --- 0.02899 0.03241 0.03769 0.05250 0.05670 Eigenvalues --- 0.05700 0.05865 0.06638 0.06656 0.07472 Eigenvalues --- 0.08045 0.08390 0.09055 0.10171 0.11960 Eigenvalues --- 0.12929 0.13325 0.15332 0.15740 0.15885 Eigenvalues --- 0.15964 0.15989 0.16000 0.16017 0.16101 Eigenvalues --- 0.16429 0.17596 0.18789 0.20459 0.20671 Eigenvalues --- 0.21962 0.22209 0.22644 0.22902 0.23524 Eigenvalues --- 0.23902 0.24234 0.24260 0.24479 0.24890 Eigenvalues --- 0.25016 0.25774 0.25903 0.26848 0.28358 Eigenvalues --- 0.28926 0.29873 0.30980 0.31798 0.32472 Eigenvalues --- 0.33021 0.34172 0.34385 0.34915 0.35002 Eigenvalues --- 0.35137 0.35318 0.35347 0.35433 0.35470 Eigenvalues --- 0.35511 0.35625 0.35645 0.35825 0.35934 Eigenvalues --- 0.36060 0.36189 0.36695 0.40141 0.42262 Eigenvalues --- 0.42760 0.43357 0.44167 0.46146 0.46308 Eigenvalues --- 0.46772 0.47965 0.48280 0.48665 0.49504 Eigenvalues --- 0.50800 0.51317 0.51595 0.52539 0.53311 Eigenvalues --- 0.54603 0.56122 0.57033 0.59071 0.60281 Eigenvalues --- 0.64782 0.67320 1.27360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.62862221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23973047D-03 Quartic linear search produced a step of -0.19628. 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 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 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0.00000 0.00000 2.57971 R35 2.03996 -0.00000 -0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 -0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 -0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04823 R47 2.04574 -0.00000 -0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 -0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 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0.00000 -0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 0.00000 0.00000 0.00026 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.024985D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704793 5.287715 7.303584 2 9 0 -1.133240 7.890937 3.766129 3 9 0 3.822578 9.715664 3.919578 4 8 0 3.136772 5.682796 4.877092 5 1 0 3.383859 5.429996 3.961541 6 7 0 5.344249 7.383672 0.976044 7 7 0 4.519338 5.987260 2.532664 8 7 0 5.005889 7.108937 3.116847 9 7 0 2.010128 7.549711 8.469476 10 7 0 -0.422595 9.362521 15.450280 11 6 0 4.742462 6.202937 1.250435 12 6 0 5.487709 7.927073 2.170920 13 6 0 4.928922 7.269568 4.559364 14 6 0 3.522456 6.995631 5.054911 15 6 0 2.376009 8.048010 4.911729 16 6 0 1.037590 7.525810 4.551421 17 6 0 0.081564 8.356571 4.102343 18 6 0 0.274781 9.788464 4.207902 19 6 0 1.550871 10.215984 4.186947 20 6 0 2.585943 9.400614 4.372441 21 6 0 3.025133 7.624238 6.286461 22 6 0 2.275301 6.935009 7.356405 23 6 0 1.066974 5.490200 8.883086 24 6 0 1.322288 6.746506 9.352207 25 6 0 0.939915 7.292740 10.667432 26 6 0 0.257129 6.517395 11.611083 27 6 0 -0.095484 7.044556 12.840469 28 6 0 0.233016 8.368266 13.148866 29 6 0 0.915244 9.152619 12.215206 30 6 0 1.262875 8.615114 10.987770 31 6 0 -0.129857 8.918739 14.422293 32 1 0 4.461243 5.483674 0.494698 33 1 0 5.921471 8.890513 2.393954 34 1 0 0.833433 6.470114 4.665984 35 1 0 -0.580734 10.406707 4.473352 36 1 0 3.628610 8.430198 6.690203 37 1 0 0.550488 4.677666 9.371304 38 1 0 -0.004222 5.489149 11.389779 39 1 0 -0.624226 6.436071 13.564837 40 1 0 1.169597 10.178662 12.454648 41 1 0 1.791153 9.216198 10.258693 42 1 0 5.264827 8.271455 4.807238 43 1 0 5.590744 6.540336 5.033386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229224 0.000000 3 F 5.961816 5.283304 0.000000 4 O 2.845087 4.933875 4.201331 0.000000 5 H 3.742827 5.147679 4.308270 0.981423 0.000000 6 N 7.594501 7.071050 4.051921 4.794174 4.071017 7 N 5.583252 6.090735 4.038564 2.738709 1.908284 8 N 5.634080 6.222700 2.973152 2.936995 2.482607 9 N 2.563037 5.667334 5.355175 4.202371 5.167379 10 N 9.354062 11.797880 12.292408 11.747416 12.725760 11 C 6.834156 6.610744 4.506636 4.000178 3.129431 12 C 6.900791 6.810504 3.004917 4.229308 3.723964 13 C 4.674773 6.145334 2.759839 2.414663 2.475609 14 C 3.358186 4.913048 2.962707 1.379822 1.914649 15 C 3.713588 3.694848 2.420329 2.484793 2.961860 16 C 3.609520 2.337200 3.598727 2.812353 3.200839 17 C 4.722362 1.343727 3.984435 4.133232 4.414728 18 C 5.646674 2.403808 3.560238 5.049289 5.359413 19 C 5.833092 3.575945 2.341465 4.851925 5.129945 20 C 5.126790 4.059441 1.354107 3.792131 4.070788 21 C 2.870049 4.869833 3.257624 2.401662 3.216929 22 C 1.744090 5.042027 4.683790 2.908120 3.875444 23 C 1.715412 6.065289 7.077026 4.513219 5.439961 24 C 2.543862 6.208349 6.676886 4.944743 5.919674 25 C 3.990067 7.230753 7.727472 6.398917 7.376425 26 C 4.707695 8.084742 9.060938 7.371265 8.335128 27 C 6.081495 9.172619 10.102887 8.701566 9.672021 28 C 6.769286 9.493695 9.994007 9.168740 10.147323 29 C 6.299595 8.784932 8.808351 8.415627 9.384826 30 C 4.983984 7.643160 7.597540 7.032095 8.000714 31 C 8.199165 10.752534 11.250060 10.594955 11.573455 32 H 7.348289 6.913422 5.481554 4.582493 3.630791 33 H 7.407091 7.256097 2.722821 4.920362 4.568586 34 H 3.018986 2.587717 4.475009 2.443319 2.843019 35 H 6.279963 2.671054 4.491476 6.024798 6.383385 36 H 3.735306 5.613931 3.060459 3.328287 4.062845 37 H 2.445412 6.676679 8.112293 5.281770 6.153009 38 H 4.433767 8.072379 9.397431 7.233148 8.164637 39 H 6.778372 9.919194 11.115791 9.496812 10.454674 40 H 7.123290 9.275080 8.949865 9.027843 9.979261 41 H 4.916615 7.243050 6.675367 6.577024 7.518388 42 H 5.273357 6.493378 2.225705 3.351813 3.511002 43 H 4.671561 6.974383 3.801274 2.604186 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631977 6.149757 0.000000 10 N 15.705917 14.236569 13.662381 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204705 14.605944 13 C 3.609113 2.433019 1.453472 4.887414 12.313864 14 C 4.484045 2.893495 2.443257 3.775367 11.367906 15 C 4.974074 3.807952 3.319598 3.611057 10.982767 16 C 5.599182 4.308722 4.240187 4.037023 11.148577 17 C 6.198075 5.269855 5.174628 4.841718 11.403586 18 C 6.475140 5.939010 5.545598 5.117075 11.272037 19 C 5.720280 5.424993 4.768229 5.065569 11.466719 20 C 4.817864 4.332872 3.561522 4.532450 11.479167 21 C 5.799715 4.359281 3.772981 2.408598 9.944045 22 C 7.094275 5.403925 5.045812 1.298885 8.870303 23 C 9.187036 7.245256 7.168324 2.302650 7.767993 24 C 9.313552 7.569923 7.251206 1.377489 6.861097 25 C 10.645629 8.982816 8.577719 2.458129 5.386656 26 C 11.820883 10.043165 9.749497 3.742777 4.826613 27 C 13.056426 11.343073 10.980755 4.877947 3.505863 28 C 13.239022 11.693822 11.180681 5.071967 2.591308 29 C 12.209177 10.805582 10.182836 4.218836 3.507076 30 C 10.881577 9.433927 8.844781 2.834656 4.828398 31 C 14.598763 13.098544 12.548482 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594973 16.203912 33 H 2.148074 3.227087 2.129524 7.349035 14.523691 34 H 5.898958 4.286035 4.496367 4.125130 11.235865 35 H 7.515007 7.022002 6.627651 5.553738 11.027614 36 H 6.057247 4.903720 4.051111 2.561358 9.696414 37 H 10.039073 8.014599 8.054807 3.345517 7.736194 38 H 11.859225 9.957870 9.806443 4.102644 5.627230 39 H 13.964181 12.180579 11.887449 5.843177 3.487070 40 H 12.529886 11.279822 10.551535 4.847626 3.489266 41 H 10.106938 8.806847 8.110551 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952370 12.116581 43 H 4.151384 2.776223 2.082903 5.064224 12.354621 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612092 1.516165 0.000000 15 C 4.733864 4.148414 2.692118 1.562800 0.000000 16 C 5.135424 5.062742 3.899768 2.590203 1.481175 17 C 5.873287 5.756845 4.988720 3.820901 2.452508 18 C 6.446922 5.898194 5.303716 4.366319 2.817750 19 C 5.908799 4.980178 4.497921 3.874427 2.430282 20 C 4.962120 3.929155 3.172672 2.669600 1.471204 21 C 5.507347 4.805587 2.594816 1.469419 1.578237 22 C 6.626136 6.180049 3.870023 2.618386 2.688002 23 C 8.501445 8.398477 6.064270 4.790682 4.901800 24 C 8.810889 8.385425 6.021026 4.834206 4.745744 25 C 10.214052 9.657925 7.295287 6.185320 5.980043 26 C 11.294252 10.884063 8.492241 7.339923 7.191229 27 C 12.587412 12.074359 9.688756 8.585266 8.365412 28 C 12.907223 12.178741 9.850798 8.844017 8.517359 29 C 11.982254 11.103921 8.846887 7.919594 7.529593 30 C 10.617995 9.800993 7.521622 6.551888 6.203140 31 C 14.304298 13.514311 11.206623 10.236483 9.873620 32 H 1.080538 3.135850 4.464263 4.895189 5.516718 33 H 3.149724 1.079865 2.881252 4.052966 4.429367 34 H 5.197872 5.478171 4.174150 2.767360 2.220290 35 H 7.509680 6.948077 6.340769 5.367478 3.807618 36 H 5.982678 4.912565 2.752880 2.177942 2.208630 37 H 9.265399 9.315596 7.003100 5.730340 5.880438 38 H 11.218146 11.004187 8.611641 7.405234 7.360598 39 H 13.435036 13.015382 10.612762 9.482980 9.299249 40 H 12.413950 11.378524 9.215795 8.391885 7.930368 41 H 9.946792 8.985457 6.790973 5.916728 5.504247 42 H 4.147587 2.668041 1.085381 2.173689 2.899330 43 H 3.891547 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737818 4.070470 3.646718 2.647994 22 C 3.122324 4.173996 4.696526 4.618989 3.883265 23 C 4.786219 5.660620 6.399999 6.679888 6.159913 24 C 4.871951 5.629633 6.067508 6.226511 5.782662 25 C 6.121229 6.705885 6.956764 7.135496 6.839551 26 C 7.173901 7.732695 8.093657 8.394708 8.132298 27 C 8.379963 8.837849 9.065723 9.362258 9.189590 28 C 8.676009 9.047798 9.053151 9.244825 9.144815 29 C 7.835501 8.194343 8.058002 8.123281 8.022574 30 C 6.531762 6.990811 6.951236 6.992633 6.791914 31 C 10.036798 10.337413 10.259334 10.453229 10.421483 32 H 5.687593 6.360049 7.060139 6.670661 5.822032 33 H 5.510840 6.108043 5.998486 4.906510 3.911567 34 H 1.081342 2.107538 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391352 4.388038 3.711108 2.720456 37 H 5.619650 6.443305 7.270281 7.651881 7.172025 38 H 7.210860 7.831742 8.375040 8.754545 8.441063 39 H 9.229888 9.681180 9.979929 10.342321 10.178106 40 H 8.337628 8.617705 8.304322 8.276572 8.242177 41 H 5.999852 6.446883 6.264100 6.158198 5.942530 42 H 4.300111 5.231667 5.249865 4.237856 2.939467 43 H 4.683445 5.875084 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346274 9.049097 9.481732 10.915905 33 H 5.014362 6.460995 8.788463 8.611999 9.788728 34 H 2.959983 3.087633 4.335749 4.719752 6.058500 35 H 4.902222 5.340564 6.806815 6.389193 7.097590 36 H 1.084787 2.123878 4.473734 3.903870 4.933684 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478417 6.206918 7.348783 43 H 3.054079 4.067474 6.032203 6.075725 7.344304 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929676 13.252101 13.650155 12.783018 11.407893 33 H 11.075735 12.195940 12.177823 11.026694 9.779162 34 H 6.969130 8.247125 8.713367 8.012071 6.689576 35 H 8.171656 9.030402 8.948853 7.984171 7.003309 36 H 6.264245 7.322203 7.297138 6.197572 4.909173 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628214 9.735041 9.742240 8.635584 7.371072 43 H 8.468417 9.671504 9.894826 8.958954 7.647865 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464780 4.164851 0.000000 34 H 10.104913 5.615487 6.075243 0.000000 35 H 10.069695 8.092433 6.992954 4.187331 0.000000 36 H 8.611038 6.910829 4.891508 3.968930 5.151659 37 H 6.630390 9.733333 9.761093 5.043111 7.621778 38 H 4.579740 11.774684 11.296369 6.846413 8.505980 39 H 2.672691 14.056941 13.177976 9.017511 9.920833 40 H 2.673502 13.263418 11.200767 8.633055 8.174151 41 H 4.595033 10.788730 8.889303 6.303697 6.365008 42 H 11.044043 5.197641 2.576499 4.785607 6.232284 43 H 11.248719 4.794997 3.549550 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628216 2.245094 0.000000 39 H 8.326088 4.696558 2.451927 0.000000 40 H 6.506358 6.336503 4.950084 4.296197 0.000000 41 H 4.090008 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481377 8.878848 10.711915 8.882074 43 H 3.188509 6.905886 8.533016 10.555680 9.373318 41 42 43 41 H 0.000000 42 H 6.532787 0.000000 43 H 6.992922 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193386 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8026465037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000003 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2338 1827. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2225 164. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001052 0.000000144 -0.000000446 2 9 0.000000540 0.000001924 -0.000000387 3 9 0.000001354 -0.000000255 0.000000536 4 8 -0.000000572 -0.000000108 -0.000000188 5 1 -0.000000558 -0.000000036 -0.000000113 6 7 0.000000743 -0.000000493 0.000000325 7 7 -0.000000156 -0.000000284 0.000000085 8 7 0.000000354 -0.000000701 0.000000337 9 7 -0.000000310 -0.000000148 0.000000001 10 7 -0.000000349 -0.000000257 -0.000000220 11 6 0.000000126 -0.000000256 0.000000116 12 6 0.000000750 -0.000000760 0.000000548 13 6 0.000000135 -0.000000829 0.000000293 14 6 -0.000000002 -0.000000290 0.000000096 15 6 0.000000475 0.000000102 0.000000102 16 6 0.000000231 0.000000876 -0.000000197 17 6 0.000000773 0.000001333 -0.000000161 18 6 0.000001378 0.000001286 0.000000122 19 6 0.000001412 0.000000728 0.000000334 20 6 0.000001156 0.000000187 0.000000333 21 6 0.000000079 -0.000000287 0.000000116 22 6 -0.000000304 -0.000000176 -0.000000083 23 6 -0.000001171 0.000000198 -0.000000490 24 6 -0.000000627 0.000000033 -0.000000238 25 6 -0.000000617 -0.000000049 -0.000000194 26 6 -0.000001065 0.000000125 -0.000000472 27 6 -0.000001027 -0.000000015 -0.000000395 28 6 -0.000000493 -0.000000132 -0.000000163 29 6 -0.000000011 -0.000000202 0.000000002 30 6 -0.000000104 -0.000000289 0.000000004 31 6 -0.000000482 -0.000000021 0.000000168 32 1 -0.000000072 -0.000000014 -0.000000024 33 1 0.000001207 -0.000000962 0.000000710 34 1 -0.000000185 0.000000925 -0.000000354 35 1 0.000001572 0.000001561 0.000000056 36 1 0.000000379 -0.000000596 0.000000339 37 1 -0.000001601 0.000000316 -0.000000661 38 1 -0.000001496 0.000000248 -0.000000601 39 1 -0.000001378 0.000000187 -0.000000521 40 1 0.000000355 -0.000000397 0.000000266 41 1 0.000000235 -0.000000346 0.000000189 42 1 0.000000583 -0.000001043 0.000000529 43 1 -0.000000204 -0.000001228 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000631 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 0.000000050 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 29 33 88 91 DE= 3.18D-12 DEPred=-6.02D-12 R=-5.28D-01 Trust test=-5.28D-01 RLast= 3.32D-05 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 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00042 0.00251 0.00329 0.00393 0.00796 Eigenvalues --- 0.01211 0.01368 0.01545 0.01633 0.01728 Eigenvalues --- 0.01842 0.01896 0.02005 0.02027 0.02087 Eigenvalues --- 0.02117 0.02165 0.02176 0.02198 0.02204 Eigenvalues --- 0.02224 0.02234 0.02256 0.02323 0.02398 Eigenvalues --- 0.02444 0.02556 0.02585 0.02610 0.02790 Eigenvalues --- 0.02897 0.03775 0.03903 0.05245 0.05666 Eigenvalues --- 0.05707 0.05865 0.06643 0.06682 0.07451 Eigenvalues --- 0.07996 0.08346 0.09169 0.10180 0.11782 Eigenvalues --- 0.12992 0.13348 0.15384 0.15734 0.15878 Eigenvalues --- 0.15957 0.15989 0.16000 0.16017 0.16091 Eigenvalues --- 0.16420 0.17561 0.18828 0.20381 0.20556 Eigenvalues --- 0.21969 0.22254 0.22742 0.22892 0.23463 Eigenvalues --- 0.23911 0.24218 0.24354 0.24480 0.24945 Eigenvalues --- 0.25017 0.25768 0.25902 0.26877 0.28228 Eigenvalues --- 0.28862 0.29890 0.30823 0.31829 0.32491 Eigenvalues --- 0.33018 0.34154 0.34405 0.34882 0.35007 Eigenvalues --- 0.35132 0.35312 0.35354 0.35440 0.35472 Eigenvalues --- 0.35502 0.35608 0.35642 0.35832 0.35941 Eigenvalues --- 0.36060 0.36206 0.36692 0.40170 0.42265 Eigenvalues --- 0.42759 0.43491 0.44082 0.46146 0.46306 Eigenvalues --- 0.46794 0.47928 0.48255 0.48690 0.49345 Eigenvalues --- 0.50874 0.51081 0.51584 0.52702 0.53425 Eigenvalues --- 0.54487 0.56104 0.57188 0.59103 0.60290 Eigenvalues --- 0.64754 0.67519 1.31227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-6.02760142D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18323 0.81677 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 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 0.00000 0.00000 2.74666 R13 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-0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.154588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704800 5.287712 7.303587 2 9 0 -1.133240 7.890947 3.766137 3 9 0 3.822581 9.715663 3.919578 4 8 0 3.136770 5.682796 4.877090 5 1 0 3.383855 5.429995 3.961540 6 7 0 5.344247 7.383671 0.976042 7 7 0 4.519333 5.987259 2.532661 8 7 0 5.005888 7.108934 3.116844 9 7 0 2.010130 7.549710 8.469476 10 7 0 -0.422607 9.362523 15.450274 11 6 0 4.742456 6.202937 1.250432 12 6 0 5.487710 7.927070 2.170918 13 6 0 4.928923 7.269564 4.559362 14 6 0 3.522457 6.995630 5.054910 15 6 0 2.376012 8.048011 4.911730 16 6 0 1.037591 7.525814 4.551424 17 6 0 0.081565 8.356578 4.102350 18 6 0 0.274785 9.788470 4.207910 19 6 0 1.550877 10.215987 4.186953 20 6 0 2.585948 9.400615 4.372443 21 6 0 3.025137 7.624237 6.286461 22 6 0 2.275305 6.935007 7.356405 23 6 0 1.066981 5.490197 8.883088 24 6 0 1.322291 6.746504 9.352207 25 6 0 0.939915 7.292739 10.667431 26 6 0 0.257138 6.517391 11.611086 27 6 0 -0.095478 7.044553 12.840471 28 6 0 0.233011 8.368267 13.148862 29 6 0 0.915230 9.152623 12.215199 30 6 0 1.262864 8.615117 10.987764 31 6 0 -0.129867 8.918741 14.422289 32 1 0 4.461233 5.483676 0.494694 33 1 0 5.921475 8.890507 2.393953 34 1 0 0.833431 6.470118 4.665986 35 1 0 -0.580727 10.406715 4.473364 36 1 0 3.628615 8.430195 6.690203 37 1 0 0.550497 4.677663 9.371306 38 1 0 -0.004202 5.489141 11.389786 39 1 0 -0.624213 6.436065 13.564841 40 1 0 1.169574 10.178670 12.454637 41 1 0 1.791136 9.216204 10.258685 42 1 0 5.264830 8.271450 4.807236 43 1 0 5.590744 6.540331 5.033382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229231 0.000000 3 F 5.961817 5.283304 0.000000 4 O 2.845086 4.933876 4.201331 0.000000 5 H 3.742826 5.147681 4.308270 0.981423 0.000000 6 N 7.594500 7.071053 4.051920 4.794174 4.071017 7 N 5.583251 6.090736 4.038563 2.738709 1.908284 8 N 5.634079 6.222702 2.973152 2.936995 2.482607 9 N 2.563037 5.667328 5.355176 4.202371 5.167378 10 N 9.354062 11.797864 12.292408 11.747416 12.725759 11 C 6.834155 6.610746 4.506634 4.000179 3.129432 12 C 6.900790 6.810507 3.004917 4.229309 3.723964 13 C 4.674770 6.145335 2.759839 2.414663 2.475609 14 C 3.358185 4.913048 2.962707 1.379822 1.914649 15 C 3.713590 3.694848 2.420329 2.484793 2.961860 16 C 3.609525 2.337200 3.598727 2.812353 3.200840 17 C 4.722367 1.343727 3.984434 4.133232 4.414729 18 C 5.646679 2.403808 3.560238 5.049289 5.359414 19 C 5.833095 3.575944 2.341465 4.851924 5.129945 20 C 5.126792 4.059441 1.354107 3.792130 4.070788 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744090 5.042026 4.683791 2.908120 3.875443 23 C 1.715412 6.065291 7.077028 4.513218 5.439960 24 C 2.543862 6.208346 6.676887 4.944742 5.919673 25 C 3.990067 7.230745 7.727473 6.398916 7.376424 26 C 4.707695 8.084740 9.060940 7.371264 8.335127 27 C 6.081495 9.172614 10.102888 8.701565 9.672020 28 C 6.769286 9.493682 9.994008 9.168740 10.147323 29 C 6.299595 8.784913 8.808350 8.415627 9.384826 30 C 4.983984 7.643143 7.597540 7.032095 8.000715 31 C 8.199164 10.752520 11.250061 10.594955 11.573455 32 H 7.348288 6.913423 5.481552 4.582493 3.630791 33 H 7.407090 7.256101 2.722823 4.920362 4.568587 34 H 3.018991 2.587717 4.475009 2.443319 2.843020 35 H 6.279968 2.671054 4.491476 6.024798 6.383386 36 H 3.735305 5.613930 3.060460 3.328287 4.062845 37 H 2.445412 6.676682 8.112295 5.281768 6.153007 38 H 4.433767 8.072386 9.397434 7.233146 8.164635 39 H 6.778372 9.919193 11.115793 9.496811 10.454673 40 H 7.123290 9.275056 8.949864 9.027844 9.979261 41 H 4.916615 7.243027 6.675366 6.577025 7.518388 42 H 5.273355 6.493379 2.225706 3.351813 3.511002 43 H 4.671556 6.974384 3.801275 2.604185 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631977 6.149757 0.000000 10 N 15.705918 14.236569 13.662384 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436852 12 C 1.320452 2.198062 1.340252 7.204706 14.605946 13 C 3.609113 2.433019 1.453472 4.887415 12.313867 14 C 4.484045 2.893495 2.443257 3.775367 11.367907 15 C 4.974074 3.807951 3.319598 3.611056 10.982765 16 C 5.599183 4.308722 4.240188 4.037020 11.148570 17 C 6.198077 5.269855 5.174630 4.841713 11.403574 18 C 6.475143 5.939011 5.545600 5.117070 11.272024 19 C 5.720282 5.424993 4.768230 5.065565 11.466710 20 C 4.817864 4.332871 3.561522 4.532449 11.479164 21 C 5.799715 4.359281 3.772981 2.408598 9.944046 22 C 7.094275 5.403924 5.045812 1.298885 8.870303 23 C 9.187035 7.245255 7.168323 2.302650 7.767993 24 C 9.313552 7.569923 7.251206 1.377489 6.861097 25 C 10.645629 8.982816 8.577720 2.458129 5.386656 26 C 11.820883 10.043164 9.749497 3.742777 4.826613 27 C 13.056426 11.343072 10.980755 4.877947 3.505863 28 C 13.239023 11.693822 11.180683 5.071967 2.591308 29 C 12.209178 10.805583 10.182839 4.218836 3.507076 30 C 10.881577 9.433928 8.844784 2.834656 4.828398 31 C 14.598764 13.098545 12.548484 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594972 16.203911 33 H 2.148073 3.227087 2.129525 7.349036 14.523695 34 H 5.898959 4.286035 4.496367 4.125127 11.235858 35 H 7.515010 7.022003 6.627652 5.553731 11.027597 36 H 6.057247 4.903720 4.051112 2.561359 9.696416 37 H 10.039073 8.014597 8.054805 3.345517 7.736194 38 H 11.859224 9.957868 9.806441 4.102644 5.627230 39 H 13.964180 12.180578 11.887449 5.843177 3.487070 40 H 12.529887 11.279823 10.551539 4.847626 3.489266 41 H 10.106940 8.806848 8.110555 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116586 43 H 4.151385 2.776223 2.082903 5.064226 12.354627 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612092 1.516165 0.000000 15 C 4.733864 4.148414 2.692118 1.562800 0.000000 16 C 5.135424 5.062744 3.899768 2.590203 1.481175 17 C 5.873288 5.756848 4.988721 3.820901 2.452508 18 C 6.446923 5.898197 5.303716 4.366318 2.817750 19 C 5.908799 4.980180 4.497921 3.874426 2.430282 20 C 4.962119 3.929156 3.172672 2.669600 1.471204 21 C 5.507347 4.805587 2.594816 1.469419 1.578237 22 C 6.626136 6.180049 3.870022 2.618386 2.688002 23 C 8.501444 8.398477 6.064268 4.790682 4.901801 24 C 8.810888 8.385425 6.021026 4.834206 4.745743 25 C 10.214052 9.657926 7.295288 6.185320 5.980042 26 C 11.294251 10.884064 8.492241 7.339922 7.191230 27 C 12.587411 12.074360 9.688756 8.585266 8.365412 28 C 12.907223 12.178743 9.850800 8.844018 8.517357 29 C 11.982255 11.103924 8.846891 7.919595 7.529589 30 C 10.617995 9.800995 7.521626 6.551889 6.203136 31 C 14.304298 13.514313 11.206626 10.236484 9.873617 32 H 1.080538 3.135850 4.464264 4.895189 5.516717 33 H 3.149724 1.079865 2.881252 4.052967 4.429369 34 H 5.197872 5.478173 4.174151 2.767360 2.220291 35 H 7.509682 6.948080 6.340769 5.367478 3.807618 36 H 5.982678 4.912566 2.752880 2.177942 2.208630 37 H 9.265397 9.315595 7.003098 5.730340 5.880440 38 H 11.218145 11.004186 8.611639 7.405233 7.360600 39 H 13.435035 13.015382 10.612761 9.482980 9.299250 40 H 12.413950 11.378527 9.215801 8.391887 7.930362 41 H 9.946793 8.985460 6.790979 5.916730 5.504242 42 H 4.147587 2.668041 1.085381 2.173689 2.899330 43 H 3.891548 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070469 3.646717 2.647994 22 C 3.122324 4.173995 4.696525 4.618988 3.883265 23 C 4.786221 5.660622 6.400001 6.679889 6.159914 24 C 4.871950 5.629630 6.067505 6.226509 5.782662 25 C 6.121225 6.705878 6.956758 7.135492 6.839549 26 C 7.173901 7.732694 8.093657 8.394708 8.132299 27 C 8.379961 8.837845 9.065720 9.362256 9.189590 28 C 8.676002 9.047788 9.053140 9.244818 9.144812 29 C 7.835491 8.194327 8.057986 8.123270 8.022569 30 C 6.531753 6.990797 6.951221 6.992622 6.791909 31 C 10.036791 10.337401 10.259322 10.453221 10.421480 32 H 5.687593 6.360050 7.060140 6.670661 5.822031 33 H 5.510843 6.108047 5.998490 4.906513 3.911569 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391351 4.388036 3.711106 2.720456 37 H 5.619652 6.443308 7.270284 7.651883 7.172027 38 H 7.210864 7.831748 8.375046 8.754549 8.441066 39 H 9.229888 9.681180 9.979929 10.342321 10.178108 40 H 8.337616 8.617684 8.304301 8.276556 8.242169 41 H 5.999839 6.446863 6.264078 6.158183 5.942523 42 H 4.300112 5.231667 5.249866 4.237856 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346273 9.049096 9.481731 10.915904 33 H 5.014363 6.460996 8.788463 8.612000 9.788730 34 H 2.959983 3.087633 4.335751 4.719750 6.058497 35 H 4.902220 5.340562 6.806817 6.389189 7.097582 36 H 1.084787 2.123879 4.473734 3.903871 4.933685 37 H 4.931776 3.482872 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725980 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453726 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478416 6.206918 7.348785 43 H 3.054079 4.067474 6.032200 6.075726 7.344306 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252099 13.650154 12.783018 11.407892 33 H 11.075736 12.195942 12.177826 11.026698 9.779166 34 H 6.969129 8.247124 8.713361 8.012062 6.689567 35 H 8.171655 9.030398 8.948839 7.984150 7.003290 36 H 6.264245 7.322203 7.297140 6.197575 4.909176 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628214 9.735042 9.742244 8.635589 7.371077 43 H 8.468415 9.671504 9.894831 8.958961 7.647872 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464783 4.164851 0.000000 34 H 10.104907 5.615486 6.075245 0.000000 35 H 10.069680 8.092434 6.992958 4.187331 0.000000 36 H 8.611040 6.910829 4.891509 3.968930 5.151657 37 H 6.630389 9.733332 9.761093 5.043113 7.621782 38 H 4.579740 11.774683 11.296369 6.846417 8.505987 39 H 2.672691 14.056939 13.177976 9.017512 9.920833 40 H 2.673503 13.263417 11.200772 8.633043 8.174123 41 H 4.595033 10.788730 8.889307 6.303686 6.364982 42 H 11.044047 5.197641 2.576499 4.785608 6.232284 43 H 11.248724 4.794998 3.549549 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628215 2.245094 0.000000 39 H 8.326089 4.696558 2.451927 0.000000 40 H 6.506362 6.336503 4.950084 4.296198 0.000000 41 H 4.090012 4.788004 4.288779 4.949116 2.476871 42 H 2.499593 7.481376 8.878846 10.711915 8.882081 43 H 3.188509 6.905882 8.533011 10.555678 9.373328 41 42 43 41 H 0.000000 42 H 6.532795 0.000000 43 H 6.992932 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193388 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027223633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000002 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2252 181. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2277 1516. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001091 0.000000082 -0.000000464 2 9 0.000000592 0.000001928 -0.000000372 3 9 0.000001390 -0.000000255 0.000000531 4 8 -0.000000506 -0.000000123 -0.000000224 5 1 -0.000000567 0.000000011 -0.000000085 6 7 0.000000730 -0.000000443 0.000000325 7 7 -0.000000085 -0.000000341 0.000000097 8 7 0.000000314 -0.000000691 0.000000383 9 7 -0.000000272 -0.000000117 0.000000016 10 7 -0.000000376 -0.000000162 0.000000013 11 6 0.000000164 -0.000000230 0.000000157 12 6 0.000000694 -0.000000779 0.000000434 13 6 0.000000150 -0.000000858 0.000000257 14 6 -0.000000029 -0.000000354 0.000000121 15 6 0.000000447 0.000000198 0.000000164 16 6 0.000000250 0.000000898 -0.000000184 17 6 0.000000704 0.000001273 -0.000000218 18 6 0.000001400 0.000001320 0.000000135 19 6 0.000001451 0.000000726 0.000000293 20 6 0.000001081 0.000000155 0.000000373 21 6 0.000000109 -0.000000289 0.000000065 22 6 -0.000000343 -0.000000186 -0.000000033 23 6 -0.000001183 0.000000226 -0.000000562 24 6 -0.000000618 0.000000009 -0.000000230 25 6 -0.000000609 -0.000000037 -0.000000204 26 6 -0.000001137 0.000000132 -0.000000481 27 6 -0.000001057 0.000000133 -0.000000334 28 6 -0.000000502 -0.000000111 -0.000000077 29 6 -0.000000017 -0.000000258 0.000000144 30 6 -0.000000074 -0.000000290 0.000000041 31 6 -0.000000391 -0.000000206 -0.000000270 32 1 -0.000000048 -0.000000032 -0.000000009 33 1 0.000001178 -0.000000945 0.000000731 34 1 -0.000000189 0.000000909 -0.000000348 35 1 0.000001562 0.000001553 0.000000048 36 1 0.000000389 -0.000000598 0.000000344 37 1 -0.000001613 0.000000339 -0.000000668 38 1 -0.000001540 0.000000264 -0.000000635 39 1 -0.000001407 0.000000214 -0.000000571 40 1 0.000000410 -0.000000449 0.000000273 41 1 0.000000283 -0.000000362 0.000000188 42 1 0.000000562 -0.000001029 0.000000538 43 1 -0.000000202 -0.000001223 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000635 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 0.000000048 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 29 33 88 92 DE= 9.09D-12 DEPred=-8.15D-12 R=-1.12D+00 Trust test=-1.12D+00 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00094 0.00204 0.00258 0.00569 0.00905 Eigenvalues --- 0.01178 0.01416 0.01563 0.01625 0.01760 Eigenvalues --- 0.01846 0.01899 0.02008 0.02038 0.02096 Eigenvalues --- 0.02117 0.02162 0.02173 0.02192 0.02205 Eigenvalues --- 0.02223 0.02234 0.02255 0.02328 0.02380 Eigenvalues --- 0.02466 0.02557 0.02579 0.02612 0.02814 Eigenvalues --- 0.02859 0.03523 0.03804 0.05250 0.05655 Eigenvalues --- 0.05754 0.05841 0.06636 0.06656 0.07462 Eigenvalues --- 0.08125 0.08429 0.09149 0.10274 0.11401 Eigenvalues --- 0.12893 0.13047 0.15361 0.15739 0.15892 Eigenvalues --- 0.15957 0.15987 0.16000 0.16017 0.16108 Eigenvalues --- 0.16452 0.17523 0.18765 0.20440 0.20708 Eigenvalues --- 0.21977 0.22236 0.22680 0.22882 0.23423 Eigenvalues --- 0.23920 0.24217 0.24310 0.24482 0.24942 Eigenvalues --- 0.25002 0.25729 0.25916 0.26978 0.28404 Eigenvalues --- 0.28861 0.29940 0.31239 0.31822 0.32473 Eigenvalues --- 0.32990 0.34197 0.34395 0.34778 0.34988 Eigenvalues --- 0.35112 0.35320 0.35352 0.35430 0.35471 Eigenvalues --- 0.35499 0.35617 0.35651 0.35825 0.35924 Eigenvalues --- 0.36061 0.36199 0.36741 0.40094 0.42281 Eigenvalues --- 0.42765 0.43632 0.43818 0.46146 0.46325 Eigenvalues --- 0.46798 0.48004 0.48239 0.48676 0.49697 Eigenvalues --- 0.50907 0.51300 0.51676 0.52679 0.53412 Eigenvalues --- 0.54552 0.56129 0.56936 0.59048 0.60377 Eigenvalues --- 0.64743 0.67452 1.28650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-5.48415495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46503 0.53497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 0.00000 3.29585 R2 3.24166 0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 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-0.00000 -0.00000 0.00000 0.00000 0.00182 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 -0.00000 0.00000 -0.00000 -3.13983 D93 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D94 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 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 0.000005 0.000004 NO Predicted change in Energy=-2.107453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704793 5.287714 7.303584 2 9 0 -1.133239 7.890941 3.766127 3 9 0 3.822579 9.715662 3.919578 4 8 0 3.136770 5.682796 4.877092 5 1 0 3.383854 5.429998 3.961540 6 7 0 5.344254 7.383672 0.976045 7 7 0 4.519329 5.987264 2.532662 8 7 0 5.005889 7.108936 3.116847 9 7 0 2.010129 7.549710 8.469476 10 7 0 -0.422601 9.362522 15.450278 11 6 0 4.742457 6.202941 1.250433 12 6 0 5.487717 7.927069 2.170922 13 6 0 4.928922 7.269566 4.559364 14 6 0 3.522455 6.995631 5.054911 15 6 0 2.376009 8.048010 4.911729 16 6 0 1.037590 7.525811 4.551420 17 6 0 0.081565 8.356573 4.102342 18 6 0 0.274783 9.788466 4.207902 19 6 0 1.550873 10.215985 4.186947 20 6 0 2.585945 9.400613 4.372440 21 6 0 3.025133 7.624238 6.286461 22 6 0 2.275301 6.935008 7.356405 23 6 0 1.066975 5.490200 8.883086 24 6 0 1.322290 6.746505 9.352207 25 6 0 0.939917 7.292739 10.667432 26 6 0 0.257138 6.517392 11.611087 27 6 0 -0.095477 7.044553 12.840472 28 6 0 0.233015 8.368266 13.148865 29 6 0 0.915236 9.152622 12.215202 30 6 0 1.262869 8.615116 10.987767 31 6 0 -0.129861 8.918740 14.422292 32 1 0 4.461231 5.483682 0.494695 33 1 0 5.921487 8.890504 2.393959 34 1 0 0.833431 6.470115 4.665982 35 1 0 -0.580731 10.406710 4.473352 36 1 0 3.628609 8.430198 6.690203 37 1 0 0.550490 4.677666 9.371305 38 1 0 -0.004206 5.489143 11.389785 39 1 0 -0.624213 6.436066 13.564843 40 1 0 1.169582 10.178667 12.454642 41 1 0 1.791142 9.216202 10.258688 42 1 0 5.264828 8.271452 4.807239 43 1 0 5.590742 6.540332 5.033386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229227 0.000000 3 F 5.961815 5.283303 0.000000 4 O 2.845086 4.933875 4.201330 0.000000 5 H 3.742826 5.147675 4.308266 0.981423 0.000000 6 N 7.594502 7.071054 4.051920 4.794176 4.071018 7 N 5.583250 6.090726 4.038557 2.738707 1.908282 8 N 5.634080 6.222700 2.973150 2.936995 2.482607 9 N 2.563037 5.667336 5.355175 4.202371 5.167377 10 N 9.354062 11.797879 12.292409 11.747416 12.725759 11 C 6.834155 6.610738 4.506630 4.000179 3.129432 12 C 6.900792 6.810510 3.004920 4.229310 3.723966 13 C 4.674772 6.145334 2.759838 2.414663 2.475609 14 C 3.358185 4.913048 2.962706 1.379822 1.914648 15 C 3.713588 3.694848 2.420329 2.484793 2.961857 16 C 3.609522 2.337200 3.598727 2.812352 3.200836 17 C 4.722364 1.343727 3.984434 4.133232 4.414724 18 C 5.646676 2.403808 3.560238 5.049289 5.359409 19 C 5.833093 3.575945 2.341465 4.851924 5.129941 20 C 5.126790 4.059440 1.354107 3.792130 4.070785 21 C 2.870049 4.869833 3.257624 2.401662 3.216928 22 C 1.744090 5.042029 4.683790 2.908120 3.875442 23 C 1.715412 6.065292 7.077026 4.513218 5.439960 24 C 2.543862 6.208353 6.676886 4.944742 5.919673 25 C 3.990067 7.230756 7.727473 6.398916 7.376423 26 C 4.707695 8.084749 9.060939 7.371264 8.335127 27 C 6.081495 9.172625 10.102888 8.701565 9.672020 28 C 6.769286 9.493696 9.994008 9.168739 10.147322 29 C 6.299595 8.784928 8.808351 8.415627 9.384825 30 C 4.983984 7.643157 7.597541 7.032095 8.000714 31 C 8.199165 10.752534 11.250061 10.594955 11.573454 32 H 7.348287 6.913412 5.481546 4.582493 3.630790 33 H 7.407093 7.256110 2.722831 4.920365 4.568588 34 H 3.018988 2.587717 4.475008 2.443319 2.843016 35 H 6.279964 2.671053 4.491476 6.024798 6.383381 36 H 3.735306 5.613930 3.060459 3.328287 4.062845 37 H 2.445412 6.676683 8.112293 5.281769 6.153008 38 H 4.433767 8.072392 9.397433 7.233147 8.164635 39 H 6.778373 9.919203 11.115793 9.496811 10.454673 40 H 7.123290 9.275072 8.949865 9.027843 9.979260 41 H 4.916615 7.243042 6.675366 6.577024 7.518387 42 H 5.273356 6.493379 2.225706 3.351813 3.511002 43 H 4.671558 6.974383 3.801274 2.604184 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203382 6.631974 6.149756 0.000000 10 N 15.705918 14.236567 13.662382 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436851 12 C 1.320452 2.198062 1.340252 7.204707 14.605946 13 C 3.609113 2.433019 1.453472 4.887414 12.313865 14 C 4.484047 2.893493 2.443257 3.775366 11.367906 15 C 4.974076 3.807946 3.319598 3.611058 10.982767 16 C 5.599184 4.308714 4.240187 4.037025 11.148577 17 C 6.198078 5.269845 5.174628 4.841720 11.403586 18 C 6.475143 5.939001 5.545598 5.117076 11.272036 19 C 5.720282 5.424985 4.768228 5.065569 11.466718 20 C 4.817865 4.332864 3.561521 4.532451 11.479167 21 C 5.799716 4.359279 3.772981 2.408598 9.944045 22 C 7.094277 5.403922 5.045812 1.298885 8.870303 23 C 9.187037 7.245254 7.168324 2.302650 7.767993 24 C 9.313553 7.569921 7.251205 1.377489 6.861097 25 C 10.645630 8.982814 8.577719 2.458129 5.386656 26 C 11.820884 10.043162 9.749496 3.742776 4.826613 27 C 13.056427 11.343070 10.980754 4.877947 3.505863 28 C 13.239023 11.693820 11.180681 5.071967 2.591308 29 C 12.209178 10.805580 10.182837 4.218836 3.507076 30 C 10.881578 9.433925 8.844782 2.834656 4.828398 31 C 14.598764 13.098542 12.548482 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203909 33 H 2.148074 3.227087 2.129524 7.349038 14.523695 34 H 5.898961 4.286029 4.496367 4.125132 11.235865 35 H 7.515009 7.021993 6.627650 5.553739 11.027613 36 H 6.057248 4.903718 4.051112 2.561357 9.696414 37 H 10.039075 8.014597 8.054806 3.345516 7.736194 38 H 11.859226 9.957867 9.806441 4.102644 5.627230 39 H 13.964182 12.180577 11.887448 5.843177 3.487070 40 H 12.529887 11.279820 10.551536 4.847626 3.489266 41 H 10.106939 8.806845 8.110552 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952369 12.116582 43 H 4.151384 2.776225 2.082903 5.064223 12.354622 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612094 1.516165 0.000000 15 C 4.733861 4.148418 2.692118 1.562799 0.000000 16 C 5.135420 5.062747 3.899768 2.590203 1.481175 17 C 5.873281 5.756851 4.988720 3.820901 2.452508 18 C 6.446916 5.898201 5.303716 4.366318 2.817750 19 C 5.908793 4.980183 4.497921 3.874426 2.430282 20 C 4.962114 3.929160 3.172672 2.669599 1.471204 21 C 5.507346 4.805589 2.594816 1.469419 1.578237 22 C 6.626135 6.180051 3.870022 2.618386 2.688002 23 C 8.501444 8.398478 6.064268 4.790681 4.901800 24 C 8.810888 8.385426 6.021024 4.834206 4.745744 25 C 10.214051 9.657927 7.295286 6.185319 5.980043 26 C 11.294251 10.884064 8.492239 7.339922 7.191231 27 C 12.587411 12.074361 9.688755 8.585266 8.365413 28 C 12.907222 12.178743 9.850798 8.844017 8.517359 29 C 11.982253 11.103924 8.846888 7.919594 7.529591 30 C 10.617993 9.800995 7.521623 6.551888 6.203139 31 C 14.304297 13.514313 11.206623 10.236483 9.873620 32 H 1.080538 3.135850 4.464264 4.895187 5.516713 33 H 3.149723 1.079865 2.881251 4.052970 4.429377 34 H 5.197868 5.478176 4.174151 2.767360 2.220291 35 H 7.509674 6.948084 6.340769 5.367477 3.807618 36 H 5.982677 4.912568 2.752881 2.177942 2.208629 37 H 9.265398 9.315597 7.003098 5.730340 5.880438 38 H 11.218145 11.004187 8.611638 7.405233 7.360600 39 H 13.435035 13.015383 10.612760 9.482980 9.299251 40 H 12.413948 11.378527 9.215797 8.391886 7.930366 41 H 9.946791 8.985459 6.790975 5.916728 5.504245 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891548 3.182350 1.092924 2.117916 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349249 1.330643 0.000000 21 C 2.640148 3.737818 4.070469 3.646718 2.647994 22 C 3.122326 4.173998 4.696527 4.618990 3.883266 23 C 4.786221 5.660623 6.400001 6.679889 6.159913 24 C 4.871954 5.629637 6.067510 6.226512 5.782663 25 C 6.121231 6.705887 6.956766 7.135497 6.839552 26 C 7.173905 7.732701 8.093663 8.394712 8.132300 27 C 8.379966 8.837854 9.065728 9.362261 9.189592 28 C 8.676009 9.047799 9.053151 9.244825 9.144816 29 C 7.835499 8.194340 8.057998 8.123279 8.022573 30 C 6.531761 6.990809 6.951233 6.992630 6.791913 31 C 10.036798 10.337413 10.259334 10.453229 10.421483 32 H 5.687586 6.360039 7.060129 6.670652 5.822024 33 H 5.510851 6.108056 5.998500 4.906523 3.911578 34 H 1.081342 2.107538 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391351 4.388036 3.711106 2.720456 37 H 5.619652 6.443308 7.270283 7.651882 7.172026 38 H 7.210867 7.831752 8.375050 8.754552 8.441067 39 H 9.229893 9.681188 9.979936 10.342326 10.178109 40 H 8.337625 8.617698 8.304315 8.276566 8.242174 41 H 5.999847 6.446876 6.264091 6.158192 5.942527 42 H 4.300113 5.231668 5.249866 4.237857 2.939468 43 H 4.683445 5.875084 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339472 7.346271 9.049095 9.481730 10.915902 33 H 5.014367 6.460999 8.788466 8.612002 9.788731 34 H 2.959984 3.087635 4.335752 4.719754 6.058503 35 H 4.902221 5.340564 6.806818 6.389195 7.097592 36 H 1.084787 2.123878 4.473733 3.903869 4.933683 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478415 6.206916 7.348782 43 H 3.054079 4.067473 6.032200 6.075723 7.344302 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252099 13.650152 12.783016 11.407890 33 H 11.075738 12.195943 12.177827 11.026698 9.779167 34 H 6.969134 8.247129 8.713368 8.012070 6.689575 35 H 8.171663 9.030408 8.948853 7.984166 7.003305 36 H 6.264243 7.322201 7.297137 6.197572 4.909173 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628212 9.735039 9.742240 8.635585 7.371072 43 H 8.468413 9.671501 9.894826 8.958956 7.647867 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464784 4.164852 0.000000 34 H 10.104914 5.615480 6.075252 0.000000 35 H 10.069694 8.092423 6.992968 4.187331 0.000000 36 H 8.611037 6.910827 4.891512 3.968931 5.151657 37 H 6.630389 9.733332 9.761095 5.043113 7.621781 38 H 4.579740 11.774682 11.296371 6.846420 8.505991 39 H 2.672691 14.056939 13.177978 9.017516 9.920842 40 H 2.673503 13.263415 11.200773 8.633051 8.174141 41 H 4.595034 10.788727 8.889308 6.303694 6.364998 42 H 11.044043 5.197641 2.576499 4.785609 6.232285 43 H 11.248719 4.794999 3.549546 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628214 2.245094 0.000000 39 H 8.326087 4.696558 2.451927 0.000000 40 H 6.506359 6.336502 4.950084 4.296197 0.000000 41 H 4.090008 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481376 8.878844 10.711912 8.882076 43 H 3.188511 6.905882 8.533010 10.555676 9.373323 41 42 43 41 H 0.000000 42 H 6.532790 0.000000 43 H 6.992926 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193387 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8026990856 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3295 2648. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 82. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2303 1467. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 2 cycles NFock= 2 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 -0.000001016 0.000000214 -0.000000374 2 9 0.000000474 0.000001924 -0.000000427 3 9 0.000001301 -0.000000239 0.000000539 4 8 -0.000000604 -0.000000074 -0.000000044 5 1 -0.000000534 -0.000000169 -0.000000274 6 7 0.000000596 -0.000000458 0.000000453 7 7 0.000000029 -0.000000468 0.000000037 8 7 0.000000243 -0.000000634 0.000000181 9 7 -0.000000188 -0.000000239 -0.000000104 10 7 -0.000000345 -0.000000210 -0.000000163 11 6 0.000000148 -0.000000298 0.000000152 12 6 0.000000819 -0.000000629 0.000000572 13 6 0.000000214 -0.000000873 0.000000413 14 6 -0.000000033 -0.000000318 0.000000056 15 6 0.000000470 0.000000199 0.000000007 16 6 0.000000335 0.000000806 -0.000000131 17 6 0.000000768 0.000001434 -0.000000061 18 6 0.000001244 0.000001143 0.000000028 19 6 0.000001561 0.000000710 0.000000359 20 6 0.000001162 0.000000219 0.000000334 21 6 0.000000128 -0.000000282 0.000000167 22 6 -0.000000367 -0.000000034 -0.000000140 23 6 -0.000001176 0.000000102 -0.000000378 24 6 -0.000000794 -0.000000002 -0.000000272 25 6 -0.000000669 -0.000000044 -0.000000218 26 6 -0.000001102 0.000000095 -0.000000321 27 6 -0.000000984 0.000000184 -0.000000419 28 6 -0.000000516 -0.000000074 -0.000000086 29 6 -0.000000102 -0.000000390 0.000000130 30 6 -0.000000107 -0.000000143 0.000000074 31 6 -0.000000392 -0.000000196 -0.000000184 32 1 -0.000000051 -0.000000013 -0.000000029 33 1 0.000001132 -0.000000934 0.000000658 34 1 -0.000000183 0.000000974 -0.000000355 35 1 0.000001560 0.000001612 0.000000089 36 1 0.000000423 -0.000000627 0.000000300 37 1 -0.000001600 0.000000305 -0.000000658 38 1 -0.000001513 0.000000239 -0.000000606 39 1 -0.000001392 0.000000176 -0.000000567 40 1 0.000000400 -0.000000415 0.000000245 41 1 0.000000269 -0.000000346 0.000000211 42 1 0.000000589 -0.000001036 0.000000507 43 1 -0.000000195 -0.000001192 0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000630 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 0.000000050 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 29 33 88 93 DE= 1.68D-11 DEPred=-2.11D-12 R=-7.98D+00 Trust test=-7.98D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00096 0.00172 0.00229 0.00594 0.00799 Eigenvalues --- 0.01194 0.01372 0.01547 0.01619 0.01741 Eigenvalues --- 0.01844 0.01900 0.02007 0.02020 0.02063 Eigenvalues --- 0.02117 0.02167 0.02178 0.02201 0.02204 Eigenvalues --- 0.02226 0.02234 0.02252 0.02319 0.02375 Eigenvalues --- 0.02453 0.02553 0.02579 0.02600 0.02799 Eigenvalues --- 0.02850 0.03570 0.03808 0.05243 0.05663 Eigenvalues --- 0.05743 0.05884 0.06630 0.06657 0.07494 Eigenvalues --- 0.08160 0.08394 0.09169 0.10211 0.11660 Eigenvalues --- 0.12979 0.13726 0.15355 0.15741 0.15886 Eigenvalues --- 0.15966 0.15990 0.16000 0.16018 0.16106 Eigenvalues --- 0.16404 0.17623 0.18944 0.20556 0.20693 Eigenvalues --- 0.21980 0.22255 0.22723 0.22912 0.23502 Eigenvalues --- 0.23944 0.24246 0.24285 0.24516 0.24960 Eigenvalues --- 0.25025 0.25806 0.25914 0.27031 0.28579 Eigenvalues --- 0.29080 0.29894 0.31098 0.31823 0.32489 Eigenvalues --- 0.33018 0.34217 0.34410 0.34916 0.35043 Eigenvalues --- 0.35134 0.35315 0.35350 0.35459 0.35475 Eigenvalues --- 0.35504 0.35644 0.35647 0.35835 0.35946 Eigenvalues --- 0.36065 0.36214 0.36772 0.40140 0.42328 Eigenvalues --- 0.42762 0.43512 0.44368 0.46138 0.46292 Eigenvalues --- 0.46762 0.47983 0.48245 0.48699 0.49576 Eigenvalues --- 0.50899 0.51402 0.51625 0.52695 0.53484 Eigenvalues --- 0.54804 0.56291 0.57378 0.59144 0.60438 Eigenvalues --- 0.64809 0.67694 1.32470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-4.71746530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68256 0.31744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 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-0.00000 0.00182 D91 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13983 D93 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D99 3.13994 -0.00000 -0.00000 0.00000 0.00000 3.13994 D100 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D103 3.14109 -0.00000 -0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000019 0.000004 NO Predicted change in Energy=-1.349130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704791 5.287717 7.303578 2 9 0 -1.133249 7.890948 3.766154 3 9 0 3.822568 9.715667 3.919557 4 8 0 3.136775 5.682797 4.877090 5 1 0 3.383871 5.429991 3.961544 6 7 0 5.344249 7.383659 0.976041 7 7 0 4.519365 5.987242 2.532672 8 7 0 5.005893 7.108934 3.116845 9 7 0 2.010126 7.549713 8.469471 10 7 0 -0.422590 9.362517 15.450279 11 6 0 4.742485 6.202914 1.250441 12 6 0 5.487697 7.927072 2.170913 13 6 0 4.928923 7.269574 4.559361 14 6 0 3.522457 6.995633 5.054907 15 6 0 2.376011 8.048011 4.911723 16 6 0 1.037589 7.525813 4.551421 17 6 0 0.081558 8.356578 4.102362 18 6 0 0.274776 9.788470 4.207933 19 6 0 1.550866 10.215988 4.186967 20 6 0 2.585941 9.400617 4.372439 21 6 0 3.025134 7.624240 6.286458 22 6 0 2.275300 6.935011 7.356400 23 6 0 1.066971 5.490202 8.883079 24 6 0 1.322285 6.746508 9.352201 25 6 0 0.939912 7.292741 10.667426 26 6 0 0.257121 6.517398 11.611075 27 6 0 -0.095490 7.044557 12.840462 28 6 0 0.233017 8.368264 13.148862 29 6 0 0.915249 9.152617 12.215205 30 6 0 1.262878 8.615113 10.987768 31 6 0 -0.129855 8.918736 14.422291 32 1 0 4.461281 5.483640 0.494709 33 1 0 5.921438 8.890522 2.393939 34 1 0 0.833434 6.470115 4.665974 35 1 0 -0.580735 10.406712 4.473400 36 1 0 3.628610 8.430201 6.690200 37 1 0 0.550485 4.677668 9.371297 38 1 0 -0.004235 5.489153 11.389768 39 1 0 -0.624236 6.436072 13.564828 40 1 0 1.169607 10.178658 12.454650 41 1 0 1.791160 9.216196 10.258693 42 1 0 5.264820 8.271465 4.807229 43 1 0 5.590750 6.540351 5.033389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229211 0.000000 3 F 5.961822 5.283300 0.000000 4 O 2.845086 4.933884 4.201336 0.000000 5 H 3.742826 5.147704 4.308276 0.981423 0.000000 6 N 7.594495 7.071072 4.051921 4.794168 4.071010 7 N 5.583253 6.090782 4.038580 2.738711 1.908285 8 N 5.634078 6.222718 2.973158 2.936993 2.482603 9 N 2.563037 5.667313 5.355186 4.202370 5.167379 10 N 9.354062 11.797852 12.292421 11.747414 12.725759 11 C 6.834153 6.610789 4.506647 4.000176 3.129428 12 C 6.900785 6.810509 3.004910 4.229302 3.723957 13 C 4.674774 6.145341 2.759845 2.414665 2.475608 14 C 3.358185 4.913052 2.962714 1.379822 1.914650 15 C 3.713587 3.694848 2.420330 2.484793 2.961865 16 C 3.609515 2.337200 3.598725 2.812357 3.200853 17 C 4.722349 1.343727 3.984432 4.133239 4.414750 18 C 5.646658 2.403808 3.560237 5.049293 5.359433 19 C 5.833079 3.575943 2.341465 4.851927 5.129960 20 C 5.126787 4.059440 1.354107 3.792133 4.070798 21 C 2.870049 4.869827 3.257635 2.401662 3.216931 22 C 1.744090 5.042012 4.683799 2.908119 3.875444 23 C 1.715412 6.065267 7.077035 4.513218 5.439960 24 C 2.543862 6.208325 6.676896 4.944742 5.919674 25 C 3.990067 7.230726 7.727484 6.398916 7.376424 26 C 4.707695 8.084711 9.060949 7.371264 8.335128 27 C 6.081495 9.172588 10.102898 8.701565 9.672020 28 C 6.769286 9.493667 9.994021 9.168739 10.147323 29 C 6.299595 8.784908 8.808365 8.415626 9.384826 30 C 4.983984 7.643137 7.597554 7.032094 8.000715 31 C 8.199164 10.752507 11.250074 10.594954 11.573455 32 H 7.348287 6.913484 5.481569 4.582493 3.630789 33 H 7.407083 7.256083 2.722799 4.920354 4.568579 34 H 3.018988 2.587718 4.475005 2.443321 2.843028 35 H 6.279940 2.671056 4.491476 6.024800 6.383404 36 H 3.735306 5.613923 3.060474 3.328287 4.062846 37 H 2.445412 6.676657 8.112301 5.281768 6.153007 38 H 4.433767 8.072346 9.397441 7.233147 8.164636 39 H 6.778372 9.919161 11.115802 9.496811 10.454673 40 H 7.123290 9.275059 8.949881 9.027842 9.979261 41 H 4.916615 7.243032 6.675383 6.577024 7.518389 42 H 5.273360 6.493375 2.225707 3.351814 3.511001 43 H 4.671566 6.974393 3.801280 2.604192 2.692966 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631982 6.149757 0.000000 10 N 15.705918 14.236572 13.662381 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835436 15.436855 12 C 1.320452 2.198062 1.340252 7.204702 14.605943 13 C 3.609113 2.433019 1.453472 4.887414 12.313862 14 C 4.484043 2.893501 2.443257 3.775367 11.367906 15 C 4.974071 3.807967 3.319598 3.611059 10.982771 16 C 5.599184 4.308748 4.240193 4.037018 11.148574 17 C 6.198094 5.269897 5.174644 4.841699 11.403565 18 C 6.475168 5.939055 5.545617 5.117049 11.272005 19 C 5.720304 5.425032 4.768245 5.065549 11.466697 20 C 4.817873 4.332897 3.561530 4.532448 11.479166 21 C 5.799715 4.359289 3.772981 2.408598 9.944045 22 C 7.094273 5.403929 5.045811 1.298885 8.870303 23 C 9.187031 7.245257 7.168323 2.302650 7.767993 24 C 9.313550 7.569926 7.251206 1.377489 6.861097 25 C 10.645628 8.982819 8.577719 2.458129 5.386656 26 C 11.820881 10.043167 9.749497 3.742777 4.826613 27 C 13.056425 11.343075 10.980755 4.877947 3.505863 28 C 13.239022 11.693825 11.180681 5.071967 2.591308 29 C 12.209179 10.805586 10.182836 4.218836 3.507075 30 C 10.881578 9.433931 8.844781 2.834656 4.828397 31 C 14.598764 13.098548 12.548482 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594978 16.203918 33 H 2.148073 3.227087 2.129525 7.349029 14.523687 34 H 5.898950 4.286051 4.496366 4.125134 11.235872 35 H 7.515038 7.022048 6.627669 5.553701 11.027567 36 H 6.057249 4.903726 4.051113 2.561358 9.696413 37 H 10.039067 8.014598 8.054805 3.345517 7.736195 38 H 11.859221 9.957871 9.806443 4.102644 5.627230 39 H 13.964178 12.180581 11.887449 5.843177 3.487071 40 H 12.529889 11.279827 10.551535 4.847626 3.489265 41 H 10.106941 8.806852 8.110552 2.454878 5.645765 42 H 3.933510 3.308623 2.067829 4.952371 12.116582 43 H 4.151386 2.776217 2.082903 5.064221 12.354614 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073185 3.612087 1.516165 0.000000 15 C 4.733875 4.148404 2.692115 1.562798 0.000000 16 C 5.135444 5.062736 3.899770 2.590204 1.481176 17 C 5.873327 5.756850 4.988725 3.820903 2.452508 18 C 6.446969 5.898204 5.303719 4.366319 2.817749 19 C 5.908839 4.980186 4.497922 3.874426 2.430280 20 C 4.962143 3.929153 3.172672 2.669601 1.471204 21 C 5.507352 4.805583 2.594814 1.469419 1.578239 22 C 6.626138 6.180045 3.870022 2.618386 2.688002 23 C 8.501443 8.398472 6.064270 4.790682 4.901800 24 C 8.810890 8.385421 6.021026 4.834207 4.745745 25 C 10.214054 9.657922 7.295287 6.185320 5.980045 26 C 11.294253 10.884061 8.492242 7.339923 7.191230 27 C 12.587413 12.074357 9.688756 8.585266 8.365413 28 C 12.907226 12.178739 9.850796 8.844017 8.517362 29 C 11.982259 11.103920 8.846885 7.919594 7.529597 30 C 10.617999 9.800991 7.521620 6.551889 6.203144 31 C 14.304301 13.514309 11.206621 10.236483 9.873623 32 H 1.080538 3.135850 4.464263 4.895194 5.516734 33 H 3.149724 1.079865 2.881252 4.052958 4.429347 34 H 5.197879 5.478158 4.174150 2.767361 2.220291 35 H 7.509731 6.948088 6.340769 5.367475 3.807617 36 H 5.982683 4.912565 2.752879 2.177942 2.208631 37 H 9.265395 9.315590 7.003101 5.730340 5.880438 38 H 11.218144 11.004184 8.611643 7.405234 7.360597 39 H 13.435036 13.015379 10.612762 9.482980 9.299250 40 H 12.413956 11.378523 9.215791 8.391885 7.930373 41 H 9.946798 8.985456 6.790970 5.916728 5.504253 42 H 4.147587 2.668041 1.085381 2.173688 2.899322 43 H 3.891544 3.182355 1.092924 2.117919 3.552800 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762847 2.371377 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737811 4.070458 3.646709 2.647994 22 C 3.122320 4.173982 4.696507 4.618974 3.883263 23 C 4.786213 5.660601 6.399975 6.679871 6.159910 24 C 4.871946 5.629612 6.067479 6.226491 5.782660 25 C 6.121224 6.705862 6.956732 7.135474 6.839548 26 C 7.173894 7.732669 8.093624 8.394685 8.132294 27 C 8.379957 8.837824 9.065689 9.362235 9.189587 28 C 8.676005 9.047776 9.053118 9.244803 9.144814 29 C 7.835499 8.194323 8.057972 8.123261 8.022574 30 C 6.531760 6.990792 6.951207 6.992613 6.791914 31 C 10.036794 10.337391 10.259302 10.453208 10.421482 32 H 5.687622 6.360103 7.060200 6.670712 5.822061 33 H 5.510821 6.108029 5.998474 4.906497 3.911547 34 H 1.081342 2.107539 3.396084 3.843920 3.427139 35 H 3.305244 2.186172 1.088390 2.159199 3.324192 36 H 3.479322 4.391344 4.388023 3.711096 2.720456 37 H 5.619644 6.443287 7.270258 7.651865 7.172023 38 H 7.210851 7.831716 8.375006 8.754522 8.441058 39 H 9.229881 9.681154 9.979894 10.342297 10.178103 40 H 8.337628 8.617687 8.304295 8.276554 8.242177 41 H 5.999852 6.446867 6.264074 6.158181 5.942531 42 H 4.300107 5.231663 5.249858 4.237847 2.939459 43 H 4.683450 5.875091 6.284206 5.526970 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339482 7.346278 9.049096 9.481735 10.915909 33 H 5.014354 6.460988 8.788457 8.611993 9.788723 34 H 2.959987 3.087637 4.335752 4.719756 6.058505 35 H 4.902206 5.340537 6.806782 6.389153 7.097545 36 H 1.084787 2.123879 4.473735 3.903871 4.933684 37 H 4.931775 3.482872 1.079503 2.208198 2.944523 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870286 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402270 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761017 4.149893 6.478420 6.206920 7.348786 43 H 3.054076 4.067474 6.032206 6.075725 7.344301 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929678 13.252103 13.650160 12.783026 11.407900 33 H 11.075731 12.195936 12.177819 11.026690 9.779158 34 H 6.969132 8.247129 8.713373 8.012078 6.689583 35 H 8.171608 9.030353 8.948805 7.984126 7.003266 36 H 6.264245 7.322203 7.297137 6.197572 4.909172 37 H 2.913293 4.249065 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628217 9.735044 9.742242 8.635584 7.371072 43 H 8.468417 9.671501 9.894821 8.958946 7.647858 31 32 33 34 35 31 C 0.000000 32 H 15.061738 0.000000 33 H 13.464776 4.164851 0.000000 34 H 10.104920 5.615501 6.075220 0.000000 35 H 10.069648 8.092499 6.992942 4.187333 0.000000 36 H 8.611037 6.910837 4.891504 3.968933 5.151638 37 H 6.630390 9.733330 9.761086 5.043113 7.621746 38 H 4.579740 11.774683 11.296365 6.846414 8.505933 39 H 2.672691 14.056942 13.177971 9.017514 9.920783 40 H 2.673502 13.263427 11.200763 8.633063 8.174109 41 H 4.595033 10.788740 8.889298 6.303706 6.364969 42 H 11.044044 5.197641 2.576499 4.785603 6.232274 43 H 11.248712 4.794992 3.549557 4.772000 7.304078 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628217 2.245094 0.000000 39 H 8.326089 4.696558 2.451926 0.000000 40 H 6.506357 6.336503 4.950084 4.296198 0.000000 41 H 4.090007 4.788004 4.288779 4.949116 2.476871 42 H 2.499592 7.481380 8.878853 10.711918 8.882072 43 H 3.188502 6.905889 8.533019 10.555679 9.373308 41 42 43 41 H 0.000000 42 H 6.532786 0.000000 43 H 6.992913 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193384 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8026401749 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2338 1827. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1149 254. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001035 0.000000082 -0.000000439 2 9 0.000000666 0.000001942 -0.000000328 3 9 0.000001478 -0.000000294 0.000000541 4 8 -0.000000527 -0.000000161 -0.000000389 5 1 -0.000000555 0.000000059 0.000000045 6 7 0.000000763 -0.000000515 0.000000473 7 7 -0.000000276 -0.000000302 0.000000137 8 7 0.000000567 -0.000000706 0.000000545 9 7 -0.000000274 -0.000000036 0.000000108 10 7 -0.000000460 -0.000000103 0.000000143 11 6 0.000000194 -0.000000144 -0.000000064 12 6 0.000000654 -0.000000764 0.000000232 13 6 0.000000081 -0.000000777 0.000000143 14 6 0.000000117 -0.000000308 0.000000144 15 6 0.000000264 0.000000229 0.000000506 16 6 0.000000325 0.000000912 -0.000000259 17 6 0.000000607 0.000001153 -0.000000327 18 6 0.000001437 0.000001474 0.000000158 19 6 0.000001503 0.000000629 0.000000238 20 6 0.000001000 0.000000181 0.000000388 21 6 -0.000000020 -0.000000245 -0.000000169 22 6 -0.000000349 -0.000000317 -0.000000022 23 6 -0.000001166 0.000000222 -0.000000580 24 6 -0.000000593 -0.000000004 -0.000000274 25 6 -0.000000582 -0.000000050 -0.000000209 26 6 -0.000001108 0.000000107 -0.000000465 27 6 -0.000001066 0.000000095 -0.000000302 28 6 -0.000000526 -0.000000111 -0.000000093 29 6 -0.000000030 -0.000000212 0.000000136 30 6 -0.000000088 -0.000000285 0.000000025 31 6 -0.000000310 -0.000000250 -0.000000369 32 1 -0.000000101 -0.000000045 0.000000006 33 1 0.000001225 -0.000001009 0.000000779 34 1 -0.000000220 0.000000892 -0.000000306 35 1 0.000001543 0.000001500 0.000000052 36 1 0.000000383 -0.000000589 0.000000386 37 1 -0.000001607 0.000000364 -0.000000657 38 1 -0.000001504 0.000000259 -0.000000643 39 1 -0.000001374 0.000000224 -0.000000555 40 1 0.000000359 -0.000000443 0.000000262 41 1 0.000000261 -0.000000366 0.000000158 42 1 0.000000620 -0.000001013 0.000000552 43 1 -0.000000273 -0.000001276 0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000062 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 29 33 88 94 DE= -1.59D-11 DEPred=-1.35D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00111 0.00215 0.00284 0.00348 0.00823 Eigenvalues --- 0.01198 0.01376 0.01554 0.01624 0.01737 Eigenvalues --- 0.01844 0.01903 0.02010 0.02036 0.02069 Eigenvalues --- 0.02118 0.02165 0.02175 0.02199 0.02207 Eigenvalues --- 0.02224 0.02234 0.02251 0.02322 0.02391 Eigenvalues --- 0.02451 0.02554 0.02579 0.02612 0.02756 Eigenvalues --- 0.02865 0.03538 0.03817 0.05247 0.05663 Eigenvalues --- 0.05706 0.05895 0.06641 0.06684 0.07476 Eigenvalues --- 0.08061 0.08411 0.09201 0.10152 0.11720 Eigenvalues --- 0.12945 0.13793 0.15380 0.15738 0.15889 Eigenvalues --- 0.15966 0.15991 0.16000 0.16019 0.16097 Eigenvalues --- 0.16422 0.17647 0.18946 0.20547 0.20766 Eigenvalues --- 0.21966 0.22233 0.22773 0.22902 0.23485 Eigenvalues --- 0.23911 0.24233 0.24314 0.24503 0.24940 Eigenvalues --- 0.25029 0.25808 0.25908 0.26903 0.28595 Eigenvalues --- 0.28926 0.29868 0.30793 0.31857 0.32497 Eigenvalues --- 0.33022 0.34135 0.34404 0.34923 0.35046 Eigenvalues --- 0.35152 0.35308 0.35353 0.35465 0.35478 Eigenvalues --- 0.35508 0.35641 0.35684 0.35833 0.35968 Eigenvalues --- 0.36060 0.36218 0.36775 0.40115 0.42267 Eigenvalues --- 0.42761 0.43539 0.44193 0.46141 0.46315 Eigenvalues --- 0.46766 0.47956 0.48247 0.48785 0.49527 Eigenvalues --- 0.50859 0.51285 0.51608 0.52703 0.53572 Eigenvalues --- 0.54832 0.56237 0.57606 0.59135 0.60453 Eigenvalues --- 0.64873 0.67640 1.32069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-6.37725968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10569973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15876 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95975 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 -0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12809 0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 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2.09840 A44 2.18862 -0.00000 0.00000 0.00000 0.00000 2.18862 A45 2.02806 0.00000 0.00000 -0.00000 -0.00000 2.02806 A46 2.15008 0.00000 0.00000 0.00000 0.00000 2.15008 A47 1.93212 0.00000 0.00000 -0.00000 -0.00000 1.93212 A48 1.93849 -0.00000 0.00000 -0.00000 -0.00000 1.93849 A49 1.98904 0.00000 0.00000 0.00000 0.00000 1.98905 A50 2.19543 -0.00000 0.00000 -0.00000 -0.00000 2.19543 A51 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A52 1.93426 0.00000 0.00000 0.00000 0.00000 1.93426 A53 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A54 2.24818 -0.00000 0.00000 -0.00000 -0.00000 2.24818 A55 1.99302 0.00000 0.00000 -0.00000 -0.00000 1.99302 A56 2.07723 0.00000 0.00000 -0.00000 -0.00000 2.07723 A57 2.21294 -0.00000 0.00000 0.00000 0.00000 2.21294 A58 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A59 2.08830 0.00000 0.00000 -0.00000 -0.00000 2.08830 A60 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A61 2.10898 0.00000 0.00000 0.00000 0.00000 2.10898 A62 2.10098 -0.00000 0.00000 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2.45232 -0.00000 0.00000 -0.00001 -0.00001 2.45232 D42 -0.07057 -0.00000 0.00000 0.00000 0.00000 -0.07057 D43 0.09846 0.00000 0.00000 0.00000 0.00000 0.09847 D44 2.66863 0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35732 0.00000 0.00000 0.00000 0.00000 -2.35732 D46 0.21285 0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86661 0.00000 0.00000 0.00002 0.00002 -2.86659 D48 0.28899 0.00000 0.00000 0.00002 0.00002 0.28901 D49 -0.27286 -0.00000 0.00000 0.00001 0.00001 -0.27285 D50 2.88275 -0.00000 0.00000 0.00001 0.00001 2.88275 D51 2.30171 0.00000 0.00000 0.00002 0.00002 2.30172 D52 -0.82588 0.00000 0.00000 0.00002 0.00002 -0.82586 D53 0.05898 -0.00000 0.00000 -0.00002 -0.00002 0.05896 D54 3.05695 -0.00000 0.00000 -0.00002 -0.00002 3.05693 D55 -2.49213 0.00000 0.00000 -0.00001 -0.00001 -2.49214 D56 0.50584 0.00000 0.00000 -0.00001 -0.00001 0.50583 D57 1.22441 -0.00000 0.00000 -0.00002 -0.00002 1.22439 D58 -2.06081 -0.00000 0.00000 -0.00002 -0.00002 -2.06083 D59 -0.20588 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000023 0.000004 NO Predicted change in Energy=-1.803465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704800 5.287710 7.303586 2 9 0 -1.133241 7.890952 3.766146 3 9 0 3.822583 9.715659 3.919576 4 8 0 3.136770 5.682794 4.877089 5 1 0 3.383851 5.429998 3.961537 6 7 0 5.344249 7.383671 0.976041 7 7 0 4.519325 5.987263 2.532658 8 7 0 5.005888 7.108933 3.116843 9 7 0 2.010133 7.549708 8.469476 10 7 0 -0.422617 9.362527 15.450269 11 6 0 4.742451 6.202941 1.250429 12 6 0 5.487715 7.927067 2.170918 13 6 0 4.928924 7.269561 4.559360 14 6 0 3.522457 6.995628 5.054910 15 6 0 2.376013 8.048010 4.911732 16 6 0 1.037591 7.525815 4.551427 17 6 0 0.081566 8.356581 4.102355 18 6 0 0.274788 9.788473 4.207918 19 6 0 1.550880 10.215988 4.186958 20 6 0 2.585950 9.400614 4.372445 21 6 0 3.025139 7.624234 6.286462 22 6 0 2.275307 6.935005 7.356406 23 6 0 1.066981 5.490197 8.883087 24 6 0 1.322294 6.746503 9.352207 25 6 0 0.939917 7.292738 10.667431 26 6 0 0.257147 6.517388 11.611089 27 6 0 -0.095471 7.044551 12.840473 28 6 0 0.233007 8.368268 13.148860 29 6 0 0.915220 9.152627 12.215193 30 6 0 1.262857 8.615119 10.987760 31 6 0 -0.129873 8.918744 14.422284 32 1 0 4.461223 5.483683 0.494690 33 1 0 5.921486 8.890501 2.393955 34 1 0 0.833431 6.470119 4.665988 35 1 0 -0.580723 10.406718 4.473374 36 1 0 3.628618 8.430192 6.690204 37 1 0 0.550495 4.677663 9.371305 38 1 0 -0.004185 5.489135 11.389793 39 1 0 -0.624200 6.436061 13.564847 40 1 0 1.169556 10.178676 12.454628 41 1 0 1.791123 9.216207 10.258677 42 1 0 5.264832 8.271447 4.807236 43 1 0 5.590744 6.540326 5.033380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229228 0.000000 3 F 5.961817 5.283303 0.000000 4 O 2.845087 4.933877 4.201330 0.000000 5 H 3.742827 5.147678 4.308265 0.981423 0.000000 6 N 7.594503 7.071060 4.051917 4.794176 4.071018 7 N 5.583250 6.090733 4.038556 2.738707 1.908282 8 N 5.634079 6.222704 2.973149 2.936995 2.482606 9 N 2.563038 5.667324 5.355177 4.202371 5.167378 10 N 9.354062 11.797850 12.292409 11.747417 12.725760 11 C 6.834156 6.610746 4.506628 4.000178 3.129431 12 C 6.900792 6.810514 3.004918 4.229310 3.723965 13 C 4.674771 6.145336 2.759839 2.414663 2.475608 14 C 3.358185 4.913048 2.962707 1.379822 1.914648 15 C 3.713590 3.694848 2.420329 2.484793 2.961857 16 C 3.609524 2.337200 3.598726 2.812353 3.200837 17 C 4.722365 1.343727 3.984433 4.133233 4.414726 18 C 5.646677 2.403808 3.560238 5.049289 5.359411 19 C 5.833094 3.575945 2.341465 4.851924 5.129942 20 C 5.126791 4.059441 1.354107 3.792130 4.070785 21 C 2.870049 4.869831 3.257626 2.401662 3.216928 22 C 1.744090 5.042023 4.683792 2.908120 3.875443 23 C 1.715412 6.065286 7.077028 4.513218 5.439961 24 C 2.543863 6.208341 6.676887 4.944743 5.919674 25 C 3.990067 7.230739 7.727474 6.398917 7.376424 26 C 4.707695 8.084739 9.060941 7.371264 8.335128 27 C 6.081495 9.172610 10.102889 8.701566 9.672020 28 C 6.769287 9.493671 9.994008 9.168741 10.147323 29 C 6.299596 8.784897 8.808350 8.415628 9.384826 30 C 4.983984 7.643128 7.597540 7.032096 8.000714 31 C 8.199165 10.752507 11.250061 10.594956 11.573455 32 H 7.348288 6.913421 5.481544 4.582493 3.630790 33 H 7.407093 7.256113 2.722829 4.920364 4.568587 34 H 3.018990 2.587717 4.475007 2.443320 2.843018 35 H 6.279965 2.671054 4.491476 6.024798 6.383382 36 H 3.735305 5.613929 3.060463 3.328287 4.062844 37 H 2.445412 6.676676 8.112295 5.281769 6.153008 38 H 4.433767 8.072390 9.397436 7.233147 8.164636 39 H 6.778373 9.919192 11.115795 9.496812 10.454674 40 H 7.123291 9.275035 8.949863 9.027845 9.979261 41 H 4.916615 7.243008 6.675365 6.577026 7.518387 42 H 5.273355 6.493379 2.225707 3.351813 3.511001 43 H 4.671557 6.974384 3.801275 2.604185 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203382 6.631975 6.149757 0.000000 10 N 15.705919 14.236568 13.662384 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340251 7.204708 14.605948 13 C 3.609113 2.433019 1.453472 4.887415 12.313869 14 C 4.484047 2.893493 2.443258 3.775367 11.367907 15 C 4.974077 3.807947 3.319598 3.611055 10.982761 16 C 5.599187 4.308717 4.240188 4.037019 11.148564 17 C 6.198083 5.269850 5.174631 4.841710 11.403564 18 C 6.475148 5.939006 5.545600 5.117067 11.272012 19 C 5.720285 5.424988 4.768230 5.065563 11.466702 20 C 4.817866 4.332865 3.561522 4.532448 11.479160 21 C 5.799717 4.359279 3.772981 2.408598 9.944045 22 C 7.094277 5.403923 5.045812 1.298885 8.870303 23 C 9.187037 7.245254 7.168324 2.302650 7.767993 24 C 9.313553 7.569922 7.251206 1.377489 6.861097 25 C 10.645630 8.982815 8.577720 2.458129 5.386656 26 C 11.820885 10.043163 9.749497 3.742776 4.826613 27 C 13.056428 11.343071 10.980755 4.877947 3.505862 28 C 13.239024 11.693821 11.180683 5.071967 2.591308 29 C 12.209179 10.805582 10.182840 4.218836 3.507076 30 C 10.881578 9.433926 8.844784 2.834656 4.828398 31 C 14.598765 13.098544 12.548485 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203909 33 H 2.148074 3.227087 2.129524 7.349039 14.523697 34 H 5.898963 4.286031 4.496368 4.125126 11.235853 35 H 7.515015 7.021998 6.627653 5.553726 11.027581 36 H 6.057248 4.903718 4.051112 2.561358 9.696416 37 H 10.039075 8.014597 8.054806 3.345516 7.736194 38 H 11.859226 9.957867 9.806441 4.102643 5.627230 39 H 13.964182 12.180577 11.887448 5.843177 3.487069 40 H 12.529887 11.279822 10.551540 4.847626 3.489266 41 H 10.106940 8.806847 8.110556 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952371 12.116587 43 H 4.151384 2.776225 2.082903 5.064226 12.354631 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612094 1.516165 0.000000 15 C 4.733862 4.148418 2.692118 1.562800 0.000000 16 C 5.135423 5.062749 3.899769 2.590203 1.481175 17 C 5.873286 5.756855 4.988721 3.820901 2.452508 18 C 6.446921 5.898203 5.303716 4.366318 2.817749 19 C 5.908796 4.980185 4.497921 3.874426 2.430282 20 C 4.962116 3.929160 3.172672 2.669600 1.471204 21 C 5.507347 4.805589 2.594816 1.469419 1.578237 22 C 6.626136 6.180051 3.870022 2.618386 2.688001 23 C 8.501444 8.398478 6.064268 4.790681 4.901799 24 C 8.810888 8.385427 6.021026 4.834206 4.745742 25 C 10.214052 9.657927 7.295288 6.185320 5.980040 26 C 11.294251 10.884065 8.492240 7.339922 7.191230 27 C 12.587411 12.074361 9.688756 8.585266 8.365411 28 C 12.907222 12.178744 9.850801 8.844018 8.517354 29 C 11.982254 11.103926 8.846894 7.919595 7.529584 30 C 10.617994 9.800997 7.521628 6.551889 6.203132 31 C 14.304297 13.514314 11.206627 10.236484 9.873614 32 H 1.080538 3.135850 4.464264 4.895188 5.516714 33 H 3.149723 1.079865 2.881251 4.052970 4.429376 34 H 5.197871 5.478177 4.174151 2.767360 2.220291 35 H 7.509680 6.948087 6.340769 5.367477 3.807617 36 H 5.982677 4.912568 2.752881 2.177942 2.208629 37 H 9.265398 9.315597 7.003098 5.730340 5.880438 38 H 11.218145 11.004187 8.611637 7.405233 7.360601 39 H 13.435035 13.015383 10.612761 9.482980 9.299250 40 H 12.413949 11.378529 9.215804 8.391887 7.930356 41 H 9.946791 8.985462 6.790982 5.916729 5.504235 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891548 3.182350 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737817 4.070467 3.646717 2.647994 22 C 3.122324 4.173994 4.696523 4.618988 3.883265 23 C 4.786218 5.660618 6.399996 6.679887 6.159912 24 C 4.871948 5.629627 6.067501 6.226506 5.782661 25 C 6.121223 6.705874 6.956752 7.135488 6.839548 26 C 7.173901 7.732693 8.093655 8.394708 8.132299 27 C 8.379960 8.837843 9.065716 9.362254 9.189589 28 C 8.675998 9.047780 9.053131 9.244812 9.144809 29 C 7.835483 8.194315 8.057972 8.123261 8.022564 30 C 6.531746 6.990786 6.951208 6.992614 6.791905 31 C 10.036785 10.337392 10.259311 10.453214 10.421476 32 H 5.687590 6.360046 7.060136 6.670656 5.822026 33 H 5.510851 6.108058 5.998501 4.906523 3.911578 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324191 36 H 3.479322 4.391350 4.388035 3.711106 2.720456 37 H 5.619649 6.443304 7.270279 7.651880 7.172025 38 H 7.210868 7.831752 8.375050 8.754553 8.441068 39 H 9.229889 9.681180 9.979928 10.342322 10.178108 40 H 8.337606 8.617668 8.304282 8.276543 8.242162 41 H 5.999828 6.446847 6.264060 6.158170 5.942515 42 H 4.300112 5.231668 5.249865 4.237856 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889853 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269806 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346272 9.049095 9.481730 10.915903 33 H 5.014366 6.460999 8.788465 8.612002 9.788732 34 H 2.959983 3.087633 4.335749 4.719749 6.058495 35 H 4.902218 5.340559 6.806811 6.389183 7.097574 36 H 1.084787 2.123878 4.473734 3.903870 4.933685 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037299 2.672252 2.142747 42 H 2.761017 4.149892 6.478415 6.206917 7.348785 43 H 3.054079 4.067474 6.032201 6.075726 7.344307 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929675 13.252099 13.650152 12.783015 11.407890 33 H 11.075738 12.195944 12.177828 11.026701 9.779169 34 H 6.969130 8.247123 8.713358 8.012056 6.689561 35 H 8.171652 9.030392 8.948826 7.984131 7.003273 36 H 6.264243 7.322202 7.297139 6.197576 4.909176 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628212 9.735040 9.742244 8.635591 7.371078 43 H 8.468415 9.671504 9.894834 8.958967 7.647877 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464786 4.164851 0.000000 34 H 10.104902 5.615484 6.075252 0.000000 35 H 10.069665 8.092430 6.992969 4.187331 0.000000 36 H 8.611040 6.910828 4.891512 3.968930 5.151654 37 H 6.630389 9.733332 9.761095 5.043110 7.621775 38 H 4.579740 11.774683 11.296370 6.846421 8.505990 39 H 2.672690 14.056939 13.177978 9.017513 9.920830 40 H 2.673502 13.263414 11.200776 8.633035 8.174099 41 H 4.595034 10.788727 8.889311 6.303677 6.364959 42 H 11.044048 5.197641 2.576499 4.785608 6.232283 43 H 11.248727 4.794999 3.549545 4.771995 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628213 2.245095 0.000000 39 H 8.326087 4.696559 2.451927 0.000000 40 H 6.506364 6.336502 4.950084 4.296197 0.000000 41 H 4.090013 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481376 8.878843 10.711913 8.882084 43 H 3.188510 6.905883 8.533008 10.555678 9.373336 41 42 43 41 H 0.000000 42 H 6.532797 0.000000 43 H 6.992939 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029430107 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000007 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2392 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1169 219. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001011 0.000000310 -0.000000379 2 9 0.000000590 0.000001963 -0.000000437 3 9 0.000001344 -0.000000216 0.000000582 4 8 -0.000000650 -0.000000002 -0.000000003 5 1 -0.000000524 -0.000000282 -0.000000354 6 7 0.000000560 -0.000000570 0.000000414 7 7 0.000000062 -0.000000414 0.000000020 8 7 0.000000218 -0.000000691 0.000000323 9 7 -0.000000171 -0.000000261 -0.000000093 10 7 -0.000000303 -0.000000222 -0.000000191 11 6 0.000000222 -0.000000341 0.000000082 12 6 0.000000769 -0.000000522 0.000000591 13 6 0.000000176 -0.000000827 0.000000401 14 6 -0.000000048 -0.000000225 0.000000113 15 6 0.000000617 -0.000000041 0.000000018 16 6 0.000000158 0.000000859 -0.000000210 17 6 0.000000791 0.000001593 -0.000000045 18 6 0.000001202 0.000001048 0.000000086 19 6 0.000001168 0.000000788 0.000000412 20 6 0.000001410 0.000000152 0.000000261 21 6 0.000000169 -0.000000258 0.000000101 22 6 -0.000000312 -0.000000040 -0.000000179 23 6 -0.000001251 0.000000067 -0.000000338 24 6 -0.000000784 0.000000002 -0.000000226 25 6 -0.000000709 -0.000000088 -0.000000215 26 6 -0.000001127 0.000000114 -0.000000362 27 6 -0.000001077 -0.000000122 -0.000000586 28 6 -0.000000432 -0.000000101 -0.000000256 29 6 0.000000114 -0.000000313 -0.000000118 30 6 -0.000000068 -0.000000113 0.000000073 31 6 -0.000000546 -0.000000031 0.000000279 32 1 -0.000000029 -0.000000006 0.000000000 33 1 0.000001132 -0.000000892 0.000000658 34 1 -0.000000173 0.000000953 -0.000000353 35 1 0.000001653 0.000001544 0.000000033 36 1 0.000000392 -0.000000632 0.000000332 37 1 -0.000001616 0.000000305 -0.000000641 38 1 -0.000001567 0.000000282 -0.000000608 39 1 -0.000001456 0.000000178 -0.000000529 40 1 0.000000453 -0.000000377 0.000000303 41 1 0.000000290 -0.000000371 0.000000271 42 1 0.000000611 -0.000001042 0.000000482 43 1 -0.000000249 -0.000001160 0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000100 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 29 30 33 88 95 DE= -1.09D-11 DEPred=-1.80D-11 R= 6.05D-01 Trust test= 6.05D-01 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00081 0.00140 0.00257 0.00736 0.00910 Eigenvalues --- 0.01128 0.01427 0.01550 0.01594 0.01826 Eigenvalues --- 0.01878 0.01911 0.02004 0.02025 0.02075 Eigenvalues --- 0.02117 0.02163 0.02170 0.02185 0.02206 Eigenvalues --- 0.02221 0.02234 0.02264 0.02330 0.02338 Eigenvalues --- 0.02486 0.02545 0.02581 0.02601 0.02740 Eigenvalues --- 0.02872 0.03336 0.03768 0.05301 0.05652 Eigenvalues --- 0.05752 0.05911 0.06650 0.06654 0.07523 Eigenvalues --- 0.08201 0.08441 0.09150 0.10202 0.11789 Eigenvalues --- 0.12961 0.13256 0.15330 0.15745 0.15885 Eigenvalues --- 0.15961 0.15989 0.15999 0.16015 0.16096 Eigenvalues --- 0.16445 0.17669 0.18928 0.20357 0.20943 Eigenvalues --- 0.21969 0.22285 0.22871 0.23085 0.23518 Eigenvalues --- 0.23917 0.24287 0.24317 0.24492 0.24926 Eigenvalues --- 0.25013 0.25788 0.25916 0.27063 0.28600 Eigenvalues --- 0.29150 0.30029 0.31092 0.31778 0.32418 Eigenvalues --- 0.33042 0.34154 0.34395 0.34814 0.35052 Eigenvalues --- 0.35117 0.35319 0.35352 0.35425 0.35471 Eigenvalues --- 0.35501 0.35620 0.35645 0.35841 0.35916 Eigenvalues --- 0.36059 0.36195 0.36746 0.40170 0.42314 Eigenvalues --- 0.42765 0.43707 0.44083 0.46201 0.46368 Eigenvalues --- 0.46818 0.48056 0.48225 0.48713 0.49424 Eigenvalues --- 0.50939 0.51288 0.51634 0.52792 0.53400 Eigenvalues --- 0.54606 0.56068 0.57071 0.59219 0.60339 Eigenvalues --- 0.64732 0.67487 1.28639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.11899980D-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= 8.14058292D-04 Quartic linear search produced a step of -0.31721. Iteration 1 RMS(Cart)= 0.00006557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 -0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 -0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 -0.00000 0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 -0.00000 0.00001 0.00001 2.95328 R22 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 0.00000 -0.00001 -0.00001 2.79901 R24 2.78017 0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00001 -0.00001 2.73768 R29 2.54350 -0.00000 -0.00000 0.00001 0.00001 2.54351 R30 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 0.00000 -0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 -0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 -0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 0.00000 0.00000 -0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 -0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 -0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 -0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 -0.00000 0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 -0.00000 -0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 -0.00000 -0.00000 -0.00000 2.15876 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 -0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14511 A15 1.93214 0.00000 -0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 -0.00000 0.00000 0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95975 -0.00000 -0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 -0.00000 0.00000 0.00000 1.90651 A21 1.97043 0.00000 0.00000 -0.00000 -0.00000 1.97042 A22 2.00848 -0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 -0.00000 -0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 -0.00000 0.00000 0.00000 2.12810 A25 2.10668 -0.00000 -0.00000 0.00001 0.00001 2.10669 A26 2.03505 0.00000 0.00000 -0.00001 -0.00001 2.03504 A27 2.15078 -0.00000 0.00000 -0.00001 -0.00001 2.15078 A28 1.94326 -0.00000 -0.00000 0.00001 0.00001 1.94326 A29 2.08160 0.00000 -0.00000 0.00001 0.00001 2.08161 A30 2.10304 -0.00000 -0.00000 0.00000 0.00000 2.10304 A31 2.10157 0.00000 -0.00000 0.00000 0.00000 2.10157 A32 2.08177 -0.00000 -0.00000 0.00000 0.00000 2.08177 A33 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A34 2.10896 -0.00000 0.00000 -0.00000 -0.00000 2.10896 A35 2.07294 -0.00000 -0.00000 0.00000 0.00000 2.07294 A36 2.08495 0.00000 0.00000 -0.00000 -0.00000 2.08495 A37 2.02556 0.00000 -0.00000 0.00001 0.00001 2.02557 A38 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 A39 2.17560 -0.00000 -0.00000 -0.00001 -0.00001 2.17560 A40 2.14205 0.00000 0.00000 -0.00001 -0.00001 2.14204 A41 2.05648 0.00000 0.00000 -0.00001 -0.00001 2.05648 A42 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11905 A43 2.09840 -0.00000 -0.00000 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3.14124 0.00000 0.00000 0.00000 0.00001 3.14124 D94 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 -0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D99 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 -0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000066 0.000004 NO Predicted change in Energy=-3.663499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704813 5.287706 7.303605 2 9 0 -1.133207 7.890857 3.766066 3 9 0 3.822598 9.715678 3.919675 4 8 0 3.136792 5.682790 4.877109 5 1 0 3.383855 5.429999 3.961550 6 7 0 5.344201 7.383729 0.976040 7 7 0 4.519312 5.987294 2.532650 8 7 0 5.005870 7.108962 3.116842 9 7 0 2.010141 7.549707 8.469490 10 7 0 -0.422595 9.362533 15.450285 11 6 0 4.742417 6.202990 1.250421 12 6 0 5.487677 7.927113 2.170921 13 6 0 4.928930 7.269568 4.559363 14 6 0 3.522470 6.995627 5.054927 15 6 0 2.376009 8.048002 4.911748 16 6 0 1.037605 7.525781 4.551430 17 6 0 0.081582 8.356518 4.102296 18 6 0 0.274779 9.788412 4.207820 19 6 0 1.550865 10.215959 4.186894 20 6 0 2.585938 9.400604 4.372455 21 6 0 3.025146 7.624231 6.286475 22 6 0 2.275319 6.935002 7.356422 23 6 0 1.066987 5.490196 8.883103 24 6 0 1.322297 6.746504 9.352220 25 6 0 0.939919 7.292743 10.667442 26 6 0 0.257064 6.517424 11.611065 27 6 0 -0.095551 7.044588 12.840449 28 6 0 0.233018 8.368274 13.148873 29 6 0 0.915314 9.152602 12.215241 30 6 0 1.262944 8.615094 10.987806 31 6 0 -0.129857 8.918751 14.422299 32 1 0 4.461188 5.483738 0.494677 33 1 0 5.921439 8.890551 2.393963 34 1 0 0.833450 6.470088 4.666027 35 1 0 -0.580753 10.406652 4.473220 36 1 0 3.628619 8.430197 6.690210 37 1 0 0.550504 4.677662 9.371323 38 1 0 -0.004343 5.489196 11.389738 39 1 0 -0.624348 6.436122 13.564794 40 1 0 1.169720 10.178627 12.454705 41 1 0 1.791275 9.216159 10.258751 42 1 0 5.264845 8.271447 4.807252 43 1 0 5.590753 6.540322 5.033360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229238 0.000000 3 F 5.961789 5.283329 0.000000 4 O 2.845090 4.933849 4.201332 0.000000 5 H 3.742828 5.147610 4.308281 0.981423 0.000000 6 N 7.594507 7.070943 4.051943 4.794183 4.071030 7 N 5.583264 6.090635 4.038576 2.738717 1.908296 8 N 5.634087 6.222629 2.973153 2.936999 2.482616 9 N 2.563037 5.667382 5.355115 4.202371 5.167376 10 N 9.354062 11.797956 12.292329 11.747416 12.725758 11 C 6.834166 6.610622 4.506657 4.000189 3.129445 12 C 6.900795 6.810426 3.004928 4.229314 3.723976 13 C 4.674780 6.145309 2.759824 2.414660 2.475610 14 C 3.358188 4.913036 2.962693 1.379822 1.914648 15 C 3.713585 3.694844 2.420325 2.484797 2.961852 16 C 3.609517 2.337199 3.598742 2.812342 3.200805 17 C 4.722379 1.343727 3.984452 4.133214 4.414672 18 C 5.646701 2.403806 3.560243 5.049276 5.359362 19 C 5.833117 3.575952 2.341465 4.851925 5.129917 20 C 5.126787 4.059443 1.354108 3.792130 4.070776 21 C 2.870049 4.869850 3.257579 2.401660 3.216924 22 C 1.744090 5.042060 4.683745 2.908121 3.875441 23 C 1.715412 6.065319 7.076984 4.513222 5.439962 24 C 2.543862 6.208395 6.676829 4.944745 5.919674 25 C 3.990067 7.230808 7.727407 6.398918 7.376424 26 C 4.707695 8.084750 9.060869 7.371269 8.335130 27 C 6.081495 9.172640 10.102812 8.701569 9.672022 28 C 6.769286 9.493764 9.993932 9.168740 10.147321 29 C 6.299595 8.785044 8.808279 8.415625 9.384822 30 C 4.983984 7.643271 7.597473 7.032093 8.000710 31 C 8.199164 10.752608 11.249983 10.594956 11.573453 32 H 7.348302 6.913282 5.481580 4.582506 3.630805 33 H 7.407092 7.256037 2.722823 4.920366 4.568597 34 H 3.018960 2.587712 4.475030 2.443313 2.842999 35 H 6.280008 2.671047 4.491476 6.024793 6.383338 36 H 3.735308 5.613954 3.060384 3.328284 4.062841 37 H 2.445412 6.676707 8.112254 5.281773 6.153010 38 H 4.433768 8.072341 9.397365 7.233156 8.164641 39 H 6.778372 9.919186 11.115715 9.496817 10.454676 40 H 7.123290 9.275225 8.949794 9.027839 9.979255 41 H 4.916615 7.243203 6.675304 6.577019 7.518381 42 H 5.273359 6.493379 2.225685 3.351811 3.511005 43 H 4.671572 6.974354 3.801257 2.604170 2.692952 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203372 6.631979 6.149755 0.000000 10 N 15.705902 14.236572 13.662380 7.611573 0.000000 11 C 1.353357 1.319247 2.091345 7.835429 15.436846 12 C 1.320452 2.198062 1.340252 7.204697 14.605932 13 C 3.609112 2.433018 1.453472 4.887423 12.313874 14 C 4.484043 2.893494 2.443255 3.775366 11.367905 15 C 4.974055 3.807936 3.319586 3.611051 10.982756 16 C 5.599139 4.308677 4.240154 4.037028 11.148582 17 C 6.197980 5.269768 5.174565 4.841763 11.403645 18 C 6.475024 5.938918 5.545530 5.117139 11.272122 19 C 5.720184 5.424925 4.768176 5.065616 11.466772 20 C 4.817824 4.332840 3.561496 4.532445 11.479156 21 C 5.799705 4.359277 3.772975 2.408598 9.944045 22 C 7.094271 5.403928 5.045812 1.298885 8.870302 23 C 9.187039 7.245268 7.168331 2.302650 7.767993 24 C 9.313548 7.569930 7.251209 1.377489 6.861096 25 C 10.645622 8.982822 8.577721 2.458129 5.386656 26 C 11.820880 10.043177 9.749508 3.742777 4.826613 27 C 13.056421 11.343083 10.980763 4.877946 3.505863 28 C 13.239010 11.693826 11.180681 5.071966 2.591308 29 C 12.209160 10.805579 10.182828 4.218835 3.507076 30 C 10.881562 9.433924 8.844773 2.834655 4.828398 31 C 14.598750 13.098548 12.548481 6.472233 1.157322 32 H 2.149741 2.100067 3.132696 8.594970 16.203907 33 H 2.148074 3.227088 2.129525 7.349024 14.523673 34 H 5.898950 4.286019 4.496357 4.125108 11.235841 35 H 7.514879 7.021908 6.627584 5.553832 11.027745 36 H 6.057232 4.903714 4.051103 2.561362 9.696417 37 H 10.039079 8.014613 8.054815 3.345517 7.736195 38 H 11.859228 9.957889 9.806461 4.102645 5.627230 39 H 13.964178 12.180594 11.887462 5.843177 3.487071 40 H 12.529864 11.279814 10.551520 4.847625 3.489266 41 H 10.106919 8.806838 8.110534 2.454877 5.645765 42 H 3.933513 3.308623 2.067831 4.952373 12.116583 43 H 4.151382 2.776217 2.082902 5.064250 12.354657 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612090 1.516165 0.000000 15 C 4.733844 4.148401 2.692126 1.562807 0.000000 16 C 5.135375 5.062710 3.899758 2.590198 1.481171 17 C 5.873182 5.756775 4.988702 3.820895 2.452506 18 C 6.446801 5.898109 5.303704 4.366317 2.817748 19 C 5.908706 4.980106 4.497919 3.874435 2.430291 20 C 4.962080 3.929124 3.172673 2.669601 1.471203 21 C 5.507340 4.805578 2.594821 1.469417 1.578238 22 C 6.626136 6.180045 3.870029 2.618386 2.687999 23 C 8.501453 8.398479 6.064280 4.790684 4.901792 24 C 8.810890 8.385421 6.021036 4.834207 4.745735 25 C 10.214051 9.657919 7.295298 6.185320 5.980032 26 C 11.294256 10.884064 8.492264 7.339925 7.191206 27 C 12.587413 12.074357 9.688777 8.585268 8.365389 28 C 12.907219 12.178731 9.850808 8.844016 8.517347 29 C 11.982246 11.103904 8.846886 7.919590 7.529594 30 C 10.617987 9.800977 7.521620 6.551884 6.203143 31 C 14.304293 13.514299 11.206633 10.236482 9.873608 32 H 1.080538 3.135850 4.464263 4.895189 5.516697 33 H 3.149724 1.079865 2.881253 4.052964 4.429358 34 H 5.197858 5.478166 4.174146 2.767357 2.220288 35 H 7.509551 6.947988 6.340767 5.367486 3.807621 36 H 5.982667 4.912551 2.752885 2.177937 2.208626 37 H 9.265410 9.315600 7.003110 5.730342 5.880431 38 H 11.218154 11.004195 8.611673 7.405240 7.360565 39 H 13.435040 13.015384 10.612789 9.482984 9.299220 40 H 12.413937 11.378500 9.215785 8.391879 7.930378 41 H 9.946781 8.985434 6.790959 5.916721 5.504266 42 H 4.147589 2.668044 1.085380 2.173690 2.899348 43 H 3.891542 3.182353 1.092924 2.117915 3.552812 16 17 18 19 20 16 C 0.000000 17 C 1.343810 0.000000 18 C 2.412357 1.448716 0.000000 19 C 2.762857 2.371385 1.345967 0.000000 20 C 2.438099 2.726701 2.349246 1.330645 0.000000 21 C 2.640150 3.737840 4.070503 3.646752 2.647994 22 C 3.122329 4.174030 4.696573 4.619028 3.883263 23 C 4.786216 5.660648 6.400041 6.679921 6.159906 24 C 4.871952 5.629673 6.067565 6.226553 5.782654 25 C 6.121230 6.705930 6.956831 7.135542 6.839541 26 C 7.173875 7.732701 8.093684 8.394725 8.132272 27 C 8.379942 8.837864 9.065759 9.362280 9.189565 28 C 8.676012 9.047852 9.053229 9.244876 9.144804 29 C 7.835528 8.194433 8.058122 8.123362 8.022579 30 C 6.531793 6.990903 6.951357 6.992716 6.791922 31 C 10.036802 10.337469 10.259416 10.453282 10.421472 32 H 5.687540 6.359932 7.060005 6.670559 5.821990 33 H 5.510816 6.107988 5.998416 4.906448 3.911541 34 H 1.081342 2.107538 3.396077 3.843930 3.427145 35 H 3.305241 2.186166 1.088390 2.159199 3.324187 36 H 3.479324 4.391377 4.388080 3.711145 2.720451 37 H 5.619646 6.443331 7.270320 7.651913 7.172019 38 H 7.210811 7.831713 8.375029 8.754537 8.441026 39 H 9.229852 9.681173 9.979941 10.342326 10.178073 40 H 8.337674 8.617822 8.304475 8.276676 8.242193 41 H 5.999910 6.447013 6.264264 6.158316 5.942558 42 H 4.300118 5.231674 5.249881 4.237879 2.939487 43 H 4.683433 5.875067 6.284201 5.526980 4.200824 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615093 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445944 6.306960 5.213025 4.269805 2.795349 29 C 6.475923 5.511396 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723130 6.623452 5.703780 4.229335 32 H 6.339468 7.346274 9.049107 9.481735 10.915905 33 H 5.014353 6.460988 8.788462 8.611991 9.788718 34 H 2.959971 3.087614 4.335719 4.719723 6.058472 35 H 4.902271 5.340633 6.806883 6.389282 7.097694 36 H 1.084787 2.123881 4.473739 3.903875 4.933689 37 H 4.931776 3.482872 1.079503 2.208198 2.944523 38 H 6.307097 4.853333 2.725980 2.737202 2.160121 39 H 8.228264 6.870285 5.066914 4.650971 3.402260 40 H 6.929257 6.142958 5.894767 4.629056 3.402271 41 H 4.453723 3.723102 4.037301 2.672253 2.142747 42 H 2.761022 4.149894 6.478420 6.206921 7.348787 43 H 3.054095 4.067493 6.032226 6.075754 7.344336 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929679 13.252102 13.650152 12.783013 11.407889 33 H 11.075732 12.195934 12.177808 11.026671 9.779141 34 H 6.969076 8.247076 8.713341 8.012067 6.689575 35 H 8.171712 9.030472 8.948976 7.984344 7.003481 36 H 6.264256 7.322212 7.297141 6.197569 4.909169 37 H 2.913293 4.249065 5.290680 5.314701 4.315549 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401634 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144574 1.082559 42 H 8.628229 9.735054 9.742243 8.635575 7.371062 43 H 8.468469 9.671555 9.894861 8.958970 7.647878 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464763 4.164852 0.000000 34 H 10.104888 5.615472 6.075240 0.000000 35 H 10.069823 8.092284 6.992880 4.187324 0.000000 36 H 8.611041 6.910819 4.891491 3.968918 5.151721 37 H 6.630391 9.733348 9.761093 5.043081 7.621843 38 H 4.579740 11.774691 11.296374 6.846338 8.505989 39 H 2.672691 14.056944 13.177974 9.017449 9.920873 40 H 2.673503 13.263409 11.200737 8.633067 8.174366 41 H 4.595033 10.788723 8.889273 6.303722 6.365231 42 H 11.044045 5.197643 2.576503 4.785614 6.232310 43 H 11.248754 4.794991 3.549556 4.771981 7.304092 36 37 38 39 40 36 H 0.000000 37 H 5.544789 0.000000 38 H 6.628232 2.245093 0.000000 39 H 8.326101 4.696558 2.451926 0.000000 40 H 6.506350 6.336505 4.950085 4.296198 0.000000 41 H 4.089995 4.788006 4.288779 4.949116 2.476870 42 H 2.499593 7.481380 8.878873 10.711934 8.882056 43 H 3.188534 6.905906 8.533083 10.555742 9.373321 41 42 43 41 H 0.000000 42 H 6.532764 0.000000 43 H 6.992914 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193401 0.0637133 0.0615755 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8033895530 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000085 -0.000050 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2343 1823. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 5 cycles NFock= 5 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 -0.000001080 0.000000111 -0.000000444 2 9 0.000000424 0.000002009 -0.000000379 3 9 0.000001086 -0.000000333 0.000000209 4 8 -0.000000557 0.000000402 -0.000000673 5 1 -0.000000405 -0.000000194 0.000000032 6 7 0.000000645 -0.000000374 0.000000411 7 7 -0.000000330 -0.000000359 0.000000424 8 7 0.000000759 -0.000000966 0.000000490 9 7 -0.000000328 -0.000000035 0.000000224 10 7 -0.000000484 0.000000003 0.000000256 11 6 0.000000517 0.000000125 0.000000048 12 6 0.000000404 -0.000000892 0.000000052 13 6 -0.000000095 -0.000000550 0.000000329 14 6 -0.000000694 -0.000001165 0.000000150 15 6 0.000001519 0.000000216 0.000000007 16 6 -0.000000576 0.000000938 -0.000000450 17 6 0.000001352 0.000000386 0.000000302 18 6 0.000001623 0.000002445 -0.000000375 19 6 0.000001192 0.000000350 0.000001076 20 6 0.000001310 0.000000115 0.000000252 21 6 -0.000000016 0.000000404 0.000000219 22 6 -0.000000287 -0.000000564 -0.000000123 23 6 -0.000001082 0.000000178 -0.000000609 24 6 -0.000000576 0.000000187 -0.000000311 25 6 -0.000000534 0.000000019 -0.000000225 26 6 -0.000001145 0.000000149 -0.000000561 27 6 -0.000001031 0.000000182 -0.000000124 28 6 -0.000000537 -0.000000025 -0.000000016 29 6 -0.000000138 -0.000000208 0.000000247 30 6 0.000000003 -0.000000496 -0.000000008 31 6 -0.000000269 -0.000000490 -0.000000578 32 1 -0.000000131 -0.000000056 0.000000029 33 1 0.000001263 -0.000001055 0.000000793 34 1 -0.000000079 0.000000921 -0.000000588 35 1 0.000001488 0.000001458 0.000000022 36 1 0.000000225 -0.000000619 0.000000574 37 1 -0.000001547 0.000000357 -0.000000662 38 1 -0.000001513 0.000000277 -0.000000649 39 1 -0.000001330 0.000000249 -0.000000536 40 1 0.000000310 -0.000000471 0.000000258 41 1 0.000000222 -0.000000370 0.000000092 42 1 0.000000579 -0.000000990 0.000000476 43 1 -0.000000156 -0.000001270 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002445 RMS 0.000000697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000670 RMS 0.000000145 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 29 33 62 73 88 96 DE= 1.48D-10 DEPred=-3.66D-11 R=-4.03D+00 Trust test=-4.03D+00 RLast= 2.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00097 0.00208 0.00231 0.00392 0.00787 Eigenvalues --- 0.01098 0.01400 0.01548 0.01625 0.01743 Eigenvalues --- 0.01844 0.01896 0.02003 0.02014 0.02087 Eigenvalues --- 0.02119 0.02164 0.02173 0.02195 0.02209 Eigenvalues --- 0.02223 0.02234 0.02242 0.02323 0.02377 Eigenvalues --- 0.02449 0.02556 0.02582 0.02605 0.02760 Eigenvalues --- 0.02902 0.03387 0.03829 0.05243 0.05636 Eigenvalues --- 0.05739 0.05891 0.06637 0.06665 0.07454 Eigenvalues --- 0.08095 0.08169 0.09054 0.09861 0.11664 Eigenvalues --- 0.12736 0.13259 0.15349 0.15733 0.15884 Eigenvalues --- 0.15960 0.15986 0.16000 0.16013 0.16089 Eigenvalues --- 0.16406 0.17593 0.19009 0.20488 0.20751 Eigenvalues --- 0.21976 0.22291 0.22823 0.22917 0.23405 Eigenvalues --- 0.23934 0.24250 0.24369 0.24512 0.24921 Eigenvalues --- 0.25030 0.25808 0.25931 0.26916 0.28485 Eigenvalues --- 0.28934 0.29897 0.31156 0.31879 0.32465 Eigenvalues --- 0.33025 0.34148 0.34407 0.34901 0.35024 Eigenvalues --- 0.35133 0.35313 0.35351 0.35451 0.35472 Eigenvalues --- 0.35508 0.35641 0.35658 0.35842 0.35949 Eigenvalues --- 0.36071 0.36220 0.36829 0.40073 0.42321 Eigenvalues --- 0.42765 0.43735 0.44005 0.46173 0.46316 Eigenvalues --- 0.46752 0.47899 0.48255 0.48710 0.49449 Eigenvalues --- 0.50897 0.51410 0.51579 0.52824 0.53455 Eigenvalues --- 0.54784 0.56106 0.57286 0.59166 0.60330 Eigenvalues --- 0.64762 0.67762 1.31501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.98999534D-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: 0.76276 0.23724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 0.00000 0.00000 2.60749 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 0.00000 0.00000 2.74667 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95328 -0.00000 -0.00000 -0.00001 -0.00002 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00001 2.77680 R23 2.79901 0.00000 0.00000 0.00001 0.00001 2.79902 R24 2.78017 -0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 -0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73768 0.00000 0.00000 0.00001 0.00001 2.73769 R29 2.54351 -0.00000 -0.00000 -0.00001 -0.00001 2.54350 R30 2.05676 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 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D91 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D93 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 D94 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D96 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D97 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D99 3.13994 0.00000 -0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D103 3.14109 -0.00000 -0.00000 0.00000 0.00000 3.14109 D104 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00003 D105 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.157759D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704777 5.287731 7.303574 2 9 0 -1.133254 7.890896 3.766119 3 9 0 3.822539 9.715674 3.919542 4 8 0 3.136787 5.682804 4.877100 5 1 0 3.383890 5.429994 3.961557 6 7 0 5.344267 7.383661 0.976052 7 7 0 4.519381 5.987250 2.532686 8 7 0 5.005901 7.108947 3.116856 9 7 0 2.010119 7.549722 8.469472 10 7 0 -0.422547 9.362504 15.450303 11 6 0 4.742507 6.202915 1.250455 12 6 0 5.487706 7.927083 2.170921 13 6 0 4.928920 7.269597 4.559370 14 6 0 3.522454 6.995645 5.054910 15 6 0 2.375997 8.048008 4.911713 16 6 0 1.037583 7.525792 4.551404 17 6 0 0.081544 8.356543 4.102334 18 6 0 0.274744 9.788438 4.207899 19 6 0 1.550830 10.215969 4.186938 20 6 0 2.585914 9.400613 4.372420 21 6 0 3.025117 7.624255 6.286453 22 6 0 2.275289 6.935023 7.356398 23 6 0 1.066961 5.490212 8.883078 24 6 0 1.322278 6.746516 9.352201 25 6 0 0.939912 7.292746 10.667430 26 6 0 0.257059 6.517423 11.611051 27 6 0 -0.095541 7.044577 12.840443 28 6 0 0.233039 8.368259 13.148876 29 6 0 0.915332 9.152591 12.215246 30 6 0 1.262950 8.615092 10.987804 31 6 0 -0.129821 8.918725 14.422311 32 1 0 4.461310 5.483635 0.494726 33 1 0 5.921443 8.890536 2.393943 34 1 0 0.833440 6.470092 4.665960 35 1 0 -0.580775 10.406671 4.473358 36 1 0 3.628581 8.430225 6.690193 37 1 0 0.550481 4.677675 9.371296 38 1 0 -0.004358 5.489200 11.389716 39 1 0 -0.624336 6.436109 13.564786 40 1 0 1.169746 10.178612 12.454717 41 1 0 1.791278 9.216160 10.258750 42 1 0 5.264806 8.271494 4.807232 43 1 0 5.590750 6.540384 5.033408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229195 0.000000 3 F 5.961818 5.283298 0.000000 4 O 2.845086 4.933883 4.201335 0.000000 5 H 3.742825 5.147701 4.308275 0.981424 0.000000 6 N 7.594495 7.071071 4.051922 4.794169 4.071011 7 N 5.583251 6.090772 4.038577 2.738709 1.908283 8 N 5.634080 6.222717 2.973159 2.936994 2.482604 9 N 2.563036 5.667338 5.355192 4.202368 5.167378 10 N 9.354061 11.797918 12.292434 11.747411 12.725757 11 C 6.834151 6.610781 4.506644 4.000176 3.129428 12 C 6.900787 6.810513 3.004916 4.229304 3.723959 13 C 4.674778 6.145341 2.759846 2.414665 2.475609 14 C 3.358186 4.913051 2.962713 1.379822 1.914650 15 C 3.713579 3.694849 2.420331 2.484792 2.961864 16 C 3.609502 2.337201 3.598724 2.812355 3.200851 17 C 4.722333 1.343727 3.984431 4.133237 4.414747 18 C 5.646642 2.403808 3.560238 5.049293 5.359432 19 C 5.833066 3.575942 2.341465 4.851925 5.129958 20 C 5.126779 4.059440 1.354106 3.792132 4.070797 21 C 2.870049 4.869829 3.257635 2.401662 3.216931 22 C 1.744089 5.042019 4.683800 2.908118 3.875443 23 C 1.715412 6.065269 7.077035 4.513217 5.439959 24 C 2.543861 6.208345 6.676900 4.944740 5.919672 25 C 3.990066 7.230760 7.727491 6.398913 7.376422 26 C 4.707694 8.084699 9.060948 7.371263 8.335127 27 C 6.081494 9.172592 10.102900 8.701563 9.672018 28 C 6.769285 9.493722 9.994031 9.168735 10.147320 29 C 6.299594 8.785006 8.808384 8.415621 9.384823 30 C 4.983984 7.643231 7.597573 7.032090 8.000712 31 C 8.199164 10.752569 11.250086 10.594950 11.573452 32 H 7.348283 6.913470 5.481564 4.582492 3.630788 33 H 7.407088 7.256094 2.722812 4.920358 4.568581 34 H 3.018976 2.587718 4.475003 2.443319 2.843023 35 H 6.279922 2.671057 4.491477 6.024799 6.383402 36 H 3.735308 5.613926 3.060475 3.328286 4.062846 37 H 2.445413 6.676658 8.112301 5.281767 6.153006 38 H 4.433766 8.072285 9.397432 7.233149 8.164636 39 H 6.778371 9.919137 11.115799 9.496810 10.454672 40 H 7.123289 9.275192 8.949907 9.027836 9.979258 41 H 4.916615 7.243167 6.675410 6.577017 7.518385 42 H 5.273365 6.493377 2.225710 3.351815 3.511002 43 H 4.671572 6.974392 3.801281 2.604191 2.692966 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631978 6.149755 0.000000 10 N 15.705919 14.236566 13.662374 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835435 15.436854 12 C 1.320452 2.198062 1.340252 7.204704 14.605941 13 C 3.609112 2.433020 1.453473 4.887409 12.313848 14 C 4.484043 2.893499 2.443257 3.775366 11.367904 15 C 4.974074 3.807963 3.319600 3.611067 10.982788 16 C 5.599185 4.308741 4.240193 4.037035 11.148609 17 C 6.198095 5.269889 5.174645 4.841720 11.403616 18 C 6.475172 5.939049 5.545619 5.117068 11.272058 19 C 5.720308 5.425026 4.768247 5.065562 11.466734 20 C 4.817875 4.332893 3.561532 4.532457 11.479188 21 C 5.799716 4.359286 3.772983 2.408598 9.944045 22 C 7.094274 5.403926 5.045811 1.298885 8.870303 23 C 9.187032 7.245255 7.168324 2.302650 7.767993 24 C 9.313550 7.569923 7.251204 1.377489 6.861097 25 C 10.645629 8.982815 8.577716 2.458129 5.386656 26 C 11.820882 10.043166 9.749500 3.742777 4.826614 27 C 13.056426 11.343072 10.980756 4.877947 3.505864 28 C 13.239023 11.693820 11.180676 5.071967 2.591308 29 C 12.209179 10.805578 10.182826 4.218836 3.507075 30 C 10.881578 9.433924 8.844771 2.834656 4.828397 31 C 14.598765 13.098542 12.548476 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594976 16.203918 33 H 2.148073 3.227087 2.129525 7.349033 14.523687 34 H 5.898948 4.286041 4.496364 4.125152 11.235907 35 H 7.515042 7.022042 6.627671 5.553721 11.027631 36 H 6.057250 4.903724 4.051114 2.561354 9.696406 37 H 10.039068 8.014596 8.054805 3.345517 7.736195 38 H 11.859223 9.957873 9.806451 4.102645 5.627231 39 H 13.964180 12.180580 11.887453 5.843177 3.487073 40 H 12.529889 11.279817 10.551520 4.847625 3.489264 41 H 10.106941 8.806842 8.110536 2.454878 5.645764 42 H 3.933510 3.308623 2.067829 4.952368 12.116569 43 H 4.151386 2.776220 2.082903 5.064210 12.354586 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073184 3.612089 1.516165 0.000000 15 C 4.733873 4.148409 2.692115 1.562798 0.000000 16 C 5.135439 5.062740 3.899770 2.590204 1.481176 17 C 5.873322 5.756855 4.988726 3.820903 2.452509 18 C 6.446965 5.898212 5.303720 4.366319 2.817750 19 C 5.908836 4.980193 4.497922 3.874424 2.430279 20 C 4.962140 3.929159 3.172673 2.669601 1.471204 21 C 5.507351 4.805586 2.594815 1.469419 1.578238 22 C 6.626137 6.180047 3.870021 2.618386 2.688003 23 C 8.501442 8.398475 6.064271 4.790683 4.901799 24 C 8.810889 8.385423 6.021022 4.834206 4.745750 25 C 10.214053 9.657923 7.295280 6.185319 5.980053 26 C 11.294251 10.884065 8.492247 7.339924 7.191225 27 C 12.587411 12.074360 9.688757 8.585267 8.365413 28 C 12.907225 12.178739 9.850786 8.844016 8.517376 29 C 11.982258 11.103916 8.846863 7.919590 7.529625 30 C 10.617998 9.800987 7.521599 6.551885 6.203172 31 C 14.304300 13.514309 11.206609 10.236482 9.873639 32 H 1.080538 3.135850 4.464264 4.895192 5.516730 33 H 3.149724 1.079865 2.881253 4.052962 4.429357 34 H 5.197871 5.478160 4.174150 2.767360 2.220291 35 H 7.509727 6.948096 6.340770 5.367475 3.807617 36 H 5.982683 4.912568 2.752879 2.177942 2.208631 37 H 9.265393 9.315592 7.003101 5.730341 5.880437 38 H 11.218143 11.004191 8.611659 7.405238 7.360578 39 H 13.435034 13.015385 10.612770 9.482982 9.299242 40 H 12.413955 11.378516 9.215761 8.391880 7.930412 41 H 9.946798 8.985448 6.790938 5.916723 5.504297 42 H 4.147587 2.668040 1.085381 2.173689 2.899325 43 H 3.891547 3.182355 1.092924 2.117918 3.552799 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412362 1.448721 0.000000 19 C 2.762845 2.371376 1.345963 0.000000 20 C 2.438097 2.726700 2.349252 1.330642 0.000000 21 C 2.640148 3.737812 4.070458 3.646707 2.647993 22 C 3.122325 4.173986 4.696509 4.618974 3.883264 23 C 4.786214 5.660601 6.399973 6.679868 6.159909 24 C 4.871958 5.629627 6.067492 6.226498 5.782665 25 C 6.121243 6.705888 6.956757 7.135491 6.839559 26 C 7.173886 7.732657 8.093609 8.394673 8.132289 27 C 8.379958 8.837825 9.065688 9.362233 9.189587 28 C 8.676034 9.047818 9.053161 9.244833 9.144832 29 C 7.835553 8.194402 8.058056 8.123322 8.022610 30 C 6.531815 6.990869 6.951288 6.992671 6.791949 31 C 10.036827 10.337439 10.259351 10.453243 10.421504 32 H 5.687613 6.360093 7.060192 6.670706 5.822056 33 H 5.510831 6.108041 5.998489 4.906513 3.911560 34 H 1.081342 2.107539 3.396084 3.843919 3.427139 35 H 3.305244 2.186173 1.088390 2.159199 3.324193 36 H 3.479323 4.391345 4.388024 3.711094 2.720456 37 H 5.619644 6.443286 7.270255 7.651861 7.172021 38 H 7.210815 7.831664 8.374953 8.754482 8.441036 39 H 9.229867 9.681133 9.979870 10.342278 10.178093 40 H 8.337703 8.617797 8.304413 8.276641 8.242229 41 H 5.999934 6.446983 6.264198 6.158274 5.942588 42 H 4.300109 5.231665 5.249861 4.237850 2.939462 43 H 4.683449 5.875090 6.284206 5.526970 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889855 2.424518 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025383 2.507903 1.399226 27 C 7.282122 5.975582 4.407743 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127296 3.772686 2.484008 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339480 7.346275 9.049093 9.481732 10.915907 33 H 5.014360 6.460993 8.788462 8.611997 9.788726 34 H 2.959990 3.087644 4.335756 4.719770 6.058526 35 H 4.902205 5.340539 6.806778 6.389167 7.097573 36 H 1.084787 2.123878 4.473736 3.903869 4.933681 37 H 4.931776 3.482872 1.079503 2.208198 2.944523 38 H 6.307096 4.853334 2.725979 2.737202 2.160121 39 H 8.228264 6.870286 5.066913 4.650971 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402271 41 H 4.453724 3.723103 4.037301 2.672253 2.142747 42 H 2.761019 4.149894 6.478422 6.206918 7.348781 43 H 3.054075 4.067470 6.032204 6.075716 7.344287 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252100 13.650159 12.783027 11.407901 33 H 11.075738 12.195943 12.177820 11.026686 9.779155 34 H 6.969128 8.247133 8.713403 8.012130 6.689635 35 H 8.171590 9.030351 8.948857 7.984227 7.003362 36 H 6.264249 7.322204 7.297132 6.197560 4.909159 37 H 2.913292 4.249064 5.290679 5.314700 4.315549 38 H 1.083776 2.128878 3.382304 3.866234 3.396882 39 H 2.144890 1.083758 2.154362 3.401634 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144574 1.082559 42 H 8.628224 9.735046 9.742232 8.635562 7.371051 43 H 8.468422 9.671500 9.894798 8.958904 7.647817 31 32 33 34 35 31 C 0.000000 32 H 15.061738 0.000000 33 H 13.464777 4.164851 0.000000 34 H 10.104953 5.615490 6.075227 0.000000 35 H 10.069708 8.092491 6.992958 4.187333 0.000000 36 H 8.611032 6.910835 4.891510 3.968936 5.151638 37 H 6.630390 9.733327 9.761091 5.043116 7.621741 38 H 4.579740 11.774677 11.296377 6.846382 8.505868 39 H 2.672691 14.056937 13.177981 9.017504 9.920753 40 H 2.673503 13.263430 11.200756 8.633132 8.174254 41 H 4.595033 10.788743 8.889290 6.303781 6.365117 42 H 11.044033 5.197641 2.576499 4.785605 6.232277 43 H 11.248687 4.794996 3.549555 4.771997 7.304078 36 37 38 39 40 36 H 0.000000 37 H 5.544786 0.000000 38 H 6.628226 2.245091 0.000000 39 H 8.326094 4.696556 2.451926 0.000000 40 H 6.506340 6.336504 4.950085 4.296198 0.000000 41 H 4.089985 4.788006 4.288779 4.949116 2.476870 42 H 2.499594 7.481383 8.878871 10.711928 8.882041 43 H 3.188502 6.905888 8.533046 10.555690 9.373250 41 42 43 41 H 0.000000 42 H 6.532752 0.000000 43 H 6.992851 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193376 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8020988480 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000057 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1133. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1971 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3279 1787. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001118 -0.000000230 -0.000000479 2 9 0.000000672 0.000001895 -0.000000274 3 9 0.000001499 -0.000000220 0.000000525 4 8 -0.000000298 -0.000000165 -0.000000501 5 1 -0.000000626 0.000000154 0.000000145 6 7 0.000000866 -0.000000289 0.000000208 7 7 -0.000000114 -0.000000262 0.000000100 8 7 0.000000415 -0.000000708 0.000000477 9 7 -0.000000413 -0.000000023 0.000000160 10 7 -0.000000425 -0.000000271 -0.000000061 11 6 0.000000066 -0.000000176 0.000000331 12 6 0.000000615 -0.000001016 0.000000276 13 6 0.000000052 -0.000000891 0.000000073 14 6 -0.000000028 -0.000000437 0.000000209 15 6 0.000000193 0.000000377 0.000000248 16 6 0.000000336 0.000001066 -0.000000200 17 6 0.000000611 0.000001212 -0.000000395 18 6 0.000001353 0.000001121 0.000000275 19 6 0.000001684 0.000001247 0.000000025 20 6 0.000000870 -0.000000195 0.000000586 21 6 0.000000126 -0.000000410 -0.000000115 22 6 -0.000000385 -0.000000361 0.000000110 23 6 -0.000001001 0.000000416 -0.000000826 24 6 -0.000000569 0.000000113 -0.000000168 25 6 -0.000000499 0.000000080 -0.000000215 26 6 -0.000001031 0.000000169 -0.000000723 27 6 -0.000001071 0.000000395 0.000000015 28 6 -0.000000643 -0.000000247 0.000000090 29 6 -0.000000143 -0.000000094 0.000000406 30 6 -0.000000122 -0.000000689 -0.000000087 31 6 -0.000000252 -0.000000109 -0.000000432 32 1 -0.000000088 -0.000000052 -0.000000019 33 1 0.000001202 -0.000000952 0.000000837 34 1 -0.000000242 0.000000879 -0.000000292 35 1 0.000001585 0.000001510 0.000000010 36 1 0.000000383 -0.000000512 0.000000396 37 1 -0.000001603 0.000000357 -0.000000675 38 1 -0.000001498 0.000000239 -0.000000654 39 1 -0.000001337 0.000000265 -0.000000572 40 1 0.000000325 -0.000000518 0.000000262 41 1 0.000000277 -0.000000348 0.000000073 42 1 0.000000512 -0.000000989 0.000000586 43 1 -0.000000134 -0.000001330 0.000000265 ------------------------------------------------------------------- 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 0.000000415 RMS 0.000000108 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 29 33 62 73 88 97 DE= -1.29D-10 DEPred=-1.16D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00092 0.00211 0.00254 0.00368 0.00796 Eigenvalues --- 0.01232 0.01386 0.01551 0.01625 0.01740 Eigenvalues --- 0.01843 0.01908 0.02010 0.02029 0.02088 Eigenvalues --- 0.02119 0.02165 0.02174 0.02193 0.02206 Eigenvalues --- 0.02223 0.02234 0.02248 0.02335 0.02370 Eigenvalues --- 0.02438 0.02557 0.02576 0.02605 0.02763 Eigenvalues --- 0.02878 0.03436 0.03853 0.05253 0.05657 Eigenvalues --- 0.05720 0.05882 0.06651 0.06681 0.07472 Eigenvalues --- 0.08128 0.08409 0.09266 0.10493 0.11945 Eigenvalues --- 0.13005 0.13527 0.15403 0.15746 0.15893 Eigenvalues --- 0.15966 0.15989 0.16000 0.16023 0.16110 Eigenvalues --- 0.16441 0.17692 0.19064 0.20568 0.20969 Eigenvalues --- 0.21978 0.22292 0.22745 0.22934 0.23422 Eigenvalues --- 0.23953 0.24281 0.24314 0.24537 0.24897 Eigenvalues --- 0.25032 0.25806 0.25932 0.26925 0.28884 Eigenvalues --- 0.29099 0.29837 0.31184 0.32067 0.32462 Eigenvalues --- 0.33055 0.34247 0.34388 0.34826 0.35028 Eigenvalues --- 0.35129 0.35307 0.35349 0.35466 0.35479 Eigenvalues --- 0.35527 0.35637 0.35680 0.35846 0.36000 Eigenvalues --- 0.36086 0.36273 0.36800 0.40282 0.42320 Eigenvalues --- 0.42765 0.43692 0.44072 0.46159 0.46368 Eigenvalues --- 0.46691 0.47808 0.48275 0.48815 0.50110 Eigenvalues --- 0.50913 0.51565 0.51951 0.52780 0.53655 Eigenvalues --- 0.54790 0.56430 0.57883 0.59227 0.60478 Eigenvalues --- 0.64866 0.67838 1.31919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.08268196D-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: 0.58934 0.21439 0.19627 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 -0.00000 2.53271 R12 2.74667 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 -0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 0.00000 -0.00000 2.86514 R19 2.05107 0.00000 -0.00000 0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 -0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 -0.00000 -0.00000 2.79901 R24 2.78017 -0.00000 -0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 -0.00000 0.00000 -0.00000 2.73768 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 -0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 0.00000 2.03996 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 -0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 -0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 -0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 -0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 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=-2.670348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704792 5.287719 7.303584 2 9 0 -1.133241 7.890903 3.766111 3 9 0 3.822562 9.715671 3.919578 4 8 0 3.136783 5.682799 4.877099 5 1 0 3.383876 5.429996 3.961551 6 7 0 5.344246 7.383678 0.976047 7 7 0 4.519355 5.987261 2.532674 8 7 0 5.005892 7.108946 3.116851 9 7 0 2.010126 7.549715 8.469476 10 7 0 -0.422574 9.362514 15.450291 11 6 0 4.742475 6.202936 1.250443 12 6 0 5.487700 7.927086 2.170921 13 6 0 4.928922 7.269583 4.559367 14 6 0 3.522457 6.995638 5.054913 15 6 0 2.376002 8.048007 4.911724 16 6 0 1.037589 7.525796 4.551413 17 6 0 0.081558 8.356548 4.102329 18 6 0 0.274762 9.788442 4.207884 19 6 0 1.550850 10.215973 4.186933 20 6 0 2.585927 9.400611 4.372433 21 6 0 3.025126 7.624245 6.286460 22 6 0 2.275298 6.935014 7.356405 23 6 0 1.066974 5.490204 8.883086 24 6 0 1.322287 6.746510 9.352207 25 6 0 0.939916 7.292743 10.667433 26 6 0 0.257080 6.517415 11.611063 27 6 0 -0.095527 7.044574 12.840451 28 6 0 0.233028 8.368264 13.148872 29 6 0 0.915303 9.152601 12.215233 30 6 0 1.262928 8.615098 10.987795 31 6 0 -0.129841 8.918735 14.422302 32 1 0 4.461264 5.483666 0.494709 33 1 0 5.921449 8.890532 2.393951 34 1 0 0.833439 6.470098 4.665979 35 1 0 -0.580758 10.406680 4.473327 36 1 0 3.628595 8.430212 6.690200 37 1 0 0.550494 4.677667 9.371306 38 1 0 -0.004316 5.489184 11.389738 39 1 0 -0.624308 6.436101 13.564802 40 1 0 1.169698 10.178630 12.454694 41 1 0 1.791243 9.216169 10.258734 42 1 0 5.264820 8.271473 4.807238 43 1 0 5.590748 6.540358 5.033393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229217 0.000000 3 F 5.961812 5.283305 0.000000 4 O 2.845087 4.933875 4.201332 0.000000 5 H 3.742827 5.147679 4.308273 0.981423 0.000000 6 N 7.594497 7.071037 4.051924 4.794172 4.071014 7 N 5.583253 6.090736 4.038573 2.738710 1.908284 8 N 5.634081 6.222696 2.973156 2.936994 2.482605 9 N 2.563037 5.667345 5.355172 4.202370 5.167378 10 N 9.354062 11.797913 12.292406 11.747414 12.725758 11 C 6.834154 6.610738 4.506643 4.000177 3.129430 12 C 6.900788 6.810492 3.004917 4.229306 3.723961 13 C 4.674775 6.145333 2.759839 2.414663 2.475608 14 C 3.358186 4.913047 2.962707 1.379822 1.914649 15 C 3.713584 3.694847 2.420329 2.484793 2.961861 16 C 3.609514 2.337200 3.598728 2.812352 3.200840 17 C 4.722355 1.343727 3.984435 4.133231 4.414729 18 C 5.646668 2.403808 3.560238 5.049289 5.359414 19 C 5.833087 3.575945 2.341465 4.851925 5.129947 20 C 5.126785 4.059441 1.354107 3.792131 4.070790 21 C 2.870049 4.869834 3.257621 2.401662 3.216929 22 C 1.744089 5.042031 4.683787 2.908119 3.875443 23 C 1.715412 6.065289 7.077023 4.513218 5.439960 24 C 2.543862 6.208359 6.676882 4.944742 5.919673 25 C 3.990067 7.230769 7.727469 6.398915 7.376423 26 C 4.707695 8.084722 9.060929 7.371265 8.335128 27 C 6.081495 9.172610 10.102879 8.701566 9.672020 28 C 6.769286 9.493722 9.994005 9.168738 10.147322 29 C 6.299595 8.784991 8.808354 8.415623 9.384823 30 C 4.983984 7.643219 7.597544 7.032092 8.000712 31 C 8.199165 10.752565 11.250058 10.594953 11.573454 32 H 7.348286 6.913417 5.481563 4.582493 3.630790 33 H 7.407088 7.256082 2.722815 4.920359 4.568583 34 H 3.018980 2.587716 4.475010 2.443319 2.843020 35 H 6.279956 2.671053 4.491476 6.024798 6.383386 36 H 3.735307 5.613932 3.060453 3.328286 4.062845 37 H 2.445412 6.676680 8.112290 5.281769 6.153008 38 H 4.433767 8.072324 9.397419 7.233150 8.164638 39 H 6.778373 9.919163 11.115780 9.496813 10.454674 40 H 7.123290 9.275165 8.949873 9.027839 9.979258 41 H 4.916615 7.243141 6.675377 6.577019 7.518384 42 H 5.273360 6.493378 2.225703 3.351813 3.511001 43 H 4.671566 6.974382 3.801274 2.604185 2.692960 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631977 6.149755 0.000000 10 N 15.705914 14.236567 13.662377 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436850 12 C 1.320452 2.198062 1.340252 7.204702 14.605939 13 C 3.609113 2.433019 1.453472 4.887412 12.313858 14 C 4.484043 2.893497 2.443257 3.775366 11.367904 15 C 4.974068 3.807955 3.319598 3.611061 10.982775 16 C 5.599173 4.308723 4.240185 4.037031 11.148594 17 C 6.198064 5.269856 5.174625 4.841728 11.403612 18 C 6.475131 5.939013 5.545597 5.117085 11.272064 19 C 5.720274 5.424998 4.768229 5.065574 11.466736 20 C 4.817860 4.332877 3.561523 4.532452 11.479175 21 C 5.799713 4.359283 3.772981 2.408598 9.944045 22 C 7.094272 5.403925 5.045811 1.298885 8.870303 23 C 9.187032 7.245256 7.168324 2.302650 7.767994 24 C 9.313549 7.569924 7.251205 1.377489 6.861097 25 C 10.645626 8.982816 8.577717 2.458129 5.386656 26 C 11.820881 10.043167 9.749500 3.742777 4.826613 27 C 13.056424 11.343074 10.980757 4.877947 3.505863 28 C 13.239019 11.693821 11.180678 5.071967 2.591308 29 C 12.209173 10.805579 10.182829 4.218836 3.507076 30 C 10.881573 9.433924 8.844774 2.834655 4.828398 31 C 14.598760 13.098543 12.548479 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594972 16.203912 33 H 2.148074 3.227087 2.129525 7.349030 14.523685 34 H 5.898949 4.286036 4.496364 4.125137 11.235881 35 H 7.514996 7.022005 6.627649 5.553750 11.027649 36 H 6.057246 4.903722 4.051112 2.561356 9.696410 37 H 10.039070 8.014599 8.054806 3.345517 7.736195 38 H 11.859223 9.957875 9.806451 4.102644 5.627230 39 H 13.964178 12.180582 11.887453 5.843177 3.487070 40 H 12.529882 11.279817 10.551524 4.847625 3.489266 41 H 10.106934 8.806841 8.110539 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952369 12.116575 43 H 4.151386 2.776220 2.082902 5.064221 12.354610 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612089 1.516165 0.000000 15 C 4.733863 4.148408 2.692118 1.562800 0.000000 16 C 5.135421 5.062733 3.899767 2.590203 1.481175 17 C 5.873282 5.756835 4.988719 3.820901 2.452507 18 C 6.446919 5.898185 5.303715 4.366319 2.817750 19 C 5.908799 4.980171 4.497922 3.874427 2.430283 20 C 4.962121 3.929150 3.172673 2.669600 1.471204 21 C 5.507347 4.805584 2.594816 1.469419 1.578238 22 C 6.626135 6.180046 3.870022 2.618385 2.688003 23 C 8.501443 8.398474 6.064271 4.790682 4.901799 24 C 8.810888 8.385422 6.021025 4.834206 4.745745 25 C 10.214051 9.657922 7.295285 6.185319 5.980046 26 C 11.294251 10.884063 8.492248 7.339924 7.191223 27 C 12.587411 12.074358 9.688760 8.585267 8.365408 28 C 12.907222 12.178737 9.850793 8.844016 8.517365 29 C 11.982253 11.103914 8.846874 7.919591 7.529609 30 C 10.617993 9.800985 7.521609 6.551885 6.203157 31 C 14.304297 13.514306 11.206617 10.236482 9.873627 32 H 1.080538 3.135850 4.464263 4.895189 5.516718 33 H 3.149724 1.079865 2.881252 4.052963 4.429359 34 H 5.197867 5.478163 4.174150 2.767360 2.220290 35 H 7.509677 6.948067 6.340770 5.367479 3.807618 36 H 5.982678 4.912564 2.752881 2.177941 2.208629 37 H 9.265396 9.315593 7.003100 5.730340 5.880437 38 H 11.218145 11.004190 8.611656 7.405237 7.360581 39 H 13.435035 13.015383 10.612771 9.482982 9.299240 40 H 12.413949 11.378514 9.215775 8.391881 7.930392 41 H 9.946791 8.985446 6.790950 5.916723 5.504276 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891546 3.182355 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448720 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349249 1.330643 0.000000 21 C 2.640149 3.737819 4.070470 3.646719 2.647993 22 C 3.122327 4.173999 4.696529 4.618990 3.883265 23 C 4.786219 5.660620 6.399998 6.679887 6.159910 24 C 4.871957 5.629641 6.067514 6.226514 5.782663 25 C 6.121238 6.705897 6.956776 7.135503 6.839553 26 C 7.173889 7.732678 8.093639 8.394694 8.132288 27 C 8.379957 8.837840 9.065713 9.362249 9.189583 28 C 8.676023 9.047819 9.053172 9.244839 9.144821 29 C 7.835533 8.194391 8.058054 8.123317 8.022593 30 C 6.531796 6.990860 6.951288 6.992669 6.791934 31 C 10.036813 10.337437 10.259359 10.453245 10.421490 32 H 5.687591 6.360046 7.060138 6.670664 5.822035 33 H 5.510829 6.108029 5.998472 4.906497 3.911557 34 H 1.081342 2.107539 3.396083 3.843923 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391352 4.388038 3.711107 2.720454 37 H 5.619650 6.443306 7.270281 7.651880 7.172023 38 H 7.210828 7.831697 8.374995 8.754512 8.441042 39 H 9.229871 9.681155 9.979902 10.342300 10.178093 40 H 8.337675 8.617774 8.304399 8.276627 8.242206 41 H 5.999905 6.446960 6.264184 6.158260 5.942564 42 H 4.300112 5.231667 5.249866 4.237857 2.939468 43 H 4.683445 5.875084 6.284205 5.526973 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339475 7.346273 9.049095 9.481731 10.915904 33 H 5.014358 6.460991 8.788460 8.611995 9.788724 34 H 2.959985 3.087636 4.335750 4.719758 6.058509 35 H 4.902223 5.340567 6.806815 6.389202 7.097606 36 H 1.084787 2.123878 4.473735 3.903869 4.933682 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307096 4.853333 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894767 4.629056 3.402271 41 H 4.453723 3.723102 4.037300 2.672252 2.142747 42 H 2.761019 4.149893 6.478418 6.206917 7.348782 43 H 3.054080 4.067474 6.032205 6.075724 7.344300 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252099 13.650155 12.783020 11.407894 33 H 11.075735 12.195939 12.177817 11.026684 9.779153 34 H 6.969119 8.247121 8.713381 8.012101 6.689607 35 H 8.171636 9.030392 8.948881 7.984236 7.003373 36 H 6.264248 7.322204 7.297134 6.197564 4.909163 37 H 2.913293 4.249065 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628221 9.735046 9.742236 8.635570 7.371058 43 H 8.468428 9.671511 9.894818 8.958930 7.647841 31 32 33 34 35 31 C 0.000000 32 H 15.061733 0.000000 33 H 13.464774 4.164851 0.000000 34 H 10.104928 5.615483 6.075233 0.000000 35 H 10.069728 8.092431 6.992940 4.187331 0.000000 36 H 8.611034 6.910830 4.891506 3.968931 5.151660 37 H 6.630390 9.733331 9.761090 5.043111 7.621779 38 H 4.579740 11.774680 11.296373 6.846383 8.505927 39 H 2.672691 14.056938 13.177977 9.017496 9.920802 40 H 2.673502 13.263421 11.200754 8.633097 8.174248 41 H 4.595034 10.788733 8.889288 6.303745 6.365111 42 H 11.044038 5.197641 2.576500 4.785608 6.232285 43 H 11.248708 4.794996 3.549554 4.771994 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628224 2.245093 0.000000 39 H 8.326093 4.696558 2.451927 0.000000 40 H 6.506346 6.336504 4.950084 4.296197 0.000000 41 H 4.089991 4.788005 4.288778 4.949116 2.476871 42 H 2.499594 7.481378 8.878864 10.711925 8.882052 43 H 3.188511 6.905887 8.533044 10.555697 9.373282 41 42 43 41 H 0.000000 42 H 6.532763 0.000000 43 H 6.992882 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193383 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8025213121 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3332 3225. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001092 0.000000071 -0.000000417 2 9 0.000000525 0.000001923 -0.000000397 3 9 0.000001381 -0.000000274 0.000000460 4 8 -0.000000503 -0.000000095 -0.000000250 5 1 -0.000000576 -0.000000072 -0.000000106 6 7 0.000000754 -0.000000488 0.000000381 7 7 -0.000000131 -0.000000407 0.000000090 8 7 0.000000278 -0.000000640 0.000000327 9 7 -0.000000229 -0.000000170 0.000000051 10 7 -0.000000346 -0.000000182 -0.000000043 11 6 0.000000204 -0.000000241 0.000000126 12 6 0.000000732 -0.000000705 0.000000436 13 6 0.000000098 -0.000000845 0.000000360 14 6 -0.000000105 -0.000000323 0.000000059 15 6 0.000000629 0.000000130 0.000000222 16 6 0.000000248 0.000000868 -0.000000217 17 6 0.000000737 0.000001245 -0.000000178 18 6 0.000001519 0.000001586 0.000000087 19 6 0.000001345 0.000000406 0.000000392 20 6 0.000001008 0.000000355 0.000000321 21 6 0.000000149 -0.000000212 0.000000036 22 6 -0.000000382 -0.000000126 -0.000000076 23 6 -0.000001172 0.000000211 -0.000000494 24 6 -0.000000701 0.000000015 -0.000000237 25 6 -0.000000637 -0.000000032 -0.000000213 26 6 -0.000001101 0.000000126 -0.000000506 27 6 -0.000001107 -0.000000041 -0.000000402 28 6 -0.000000462 -0.000000168 -0.000000220 29 6 0.000000090 -0.000000177 0.000000007 30 6 -0.000000084 -0.000000324 0.000000006 31 6 -0.000000493 -0.000000071 0.000000076 32 1 -0.000000035 -0.000000031 0.000000008 33 1 0.000001159 -0.000000940 0.000000726 34 1 -0.000000185 0.000000907 -0.000000393 35 1 0.000001573 0.000001530 0.000000128 36 1 0.000000394 -0.000000612 0.000000362 37 1 -0.000001604 0.000000337 -0.000000666 38 1 -0.000001554 0.000000287 -0.000000623 39 1 -0.000001432 0.000000213 -0.000000539 40 1 0.000000426 -0.000000427 0.000000305 41 1 0.000000292 -0.000000366 0.000000219 42 1 0.000000574 -0.000001030 0.000000512 43 1 -0.000000187 -0.000001212 0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000637 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 0.000000073 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 29 33 88 98 DE= -1.14D-11 DEPred=-2.67D-11 R= 4.26D-01 Trust test= 4.26D-01 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00002 0.00108 0.00284 0.00315 0.00915 Eigenvalues --- 0.01152 0.01410 0.01548 0.01619 0.01807 Eigenvalues --- 0.01867 0.01911 0.02018 0.02024 0.02089 Eigenvalues --- 0.02118 0.02169 0.02177 0.02207 0.02216 Eigenvalues --- 0.02227 0.02234 0.02241 0.02335 0.02416 Eigenvalues --- 0.02451 0.02559 0.02583 0.02625 0.02804 Eigenvalues --- 0.02845 0.03315 0.03828 0.05283 0.05663 Eigenvalues --- 0.05798 0.06025 0.06653 0.06817 0.07501 Eigenvalues --- 0.08384 0.08402 0.09120 0.10213 0.12022 Eigenvalues --- 0.12929 0.13909 0.15413 0.15756 0.15892 Eigenvalues --- 0.15978 0.15991 0.15999 0.16015 0.16105 Eigenvalues --- 0.16487 0.17902 0.19231 0.20516 0.21145 Eigenvalues --- 0.21971 0.22372 0.22844 0.23027 0.23595 Eigenvalues --- 0.23921 0.24252 0.24385 0.24529 0.24966 Eigenvalues --- 0.25036 0.25809 0.25942 0.27721 0.28495 Eigenvalues --- 0.29148 0.29878 0.31357 0.32003 0.32516 Eigenvalues --- 0.33049 0.34219 0.34419 0.34915 0.35077 Eigenvalues --- 0.35180 0.35333 0.35350 0.35452 0.35472 Eigenvalues --- 0.35511 0.35641 0.35717 0.35862 0.36017 Eigenvalues --- 0.36069 0.36229 0.37054 0.40205 0.42269 Eigenvalues --- 0.42769 0.43679 0.45019 0.46306 0.46535 Eigenvalues --- 0.46838 0.48133 0.48324 0.48715 0.49690 Eigenvalues --- 0.51179 0.51405 0.51761 0.52755 0.53680 Eigenvalues --- 0.55700 0.56234 0.57828 0.59123 0.60809 Eigenvalues --- 0.65071 0.67920 1.32275 Eigenvalue 1 is 1.80D-05 Eigenvector: D88 D87 D86 D85 D79 1 -0.31314 -0.30836 -0.29556 -0.29078 -0.25687 D77 D75 D80 D78 D76 1 -0.24749 -0.23026 -0.20831 -0.19893 -0.18170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.31469771D-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: 0.39386 0.60614 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 0.00000 2.74666 R13 2.45454 0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 -0.00000 0.00000 -0.00000 2.04192 R17 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 -0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 -0.00000 0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 -0.00000 0.00000 2.77680 R23 2.79901 0.00000 0.00000 -0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 -0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 0.00000 -0.00000 2.53943 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73768 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 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-0.00000 -0.00000 0.00181 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D93 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D94 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 -0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 -0.00000 0.00000 0.00000 -0.00058 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D99 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13995 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14110 D104 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000028 0.000004 NO Predicted change in Energy=-3.490684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704809 5.287715 7.303590 2 9 0 -1.133251 7.890876 3.766134 3 9 0 3.822542 9.715669 3.919557 4 8 0 3.136795 5.682798 4.877100 5 1 0 3.383881 5.430000 3.961549 6 7 0 5.344259 7.383682 0.976044 7 7 0 4.519348 5.987275 2.532668 8 7 0 5.005892 7.108957 3.116847 9 7 0 2.010128 7.549717 8.469475 10 7 0 -0.422578 9.362520 15.450287 11 6 0 4.742477 6.202946 1.250439 12 6 0 5.487712 7.927090 2.170918 13 6 0 4.928922 7.269594 4.559363 14 6 0 3.522460 6.995640 5.054912 15 6 0 2.375999 8.048002 4.911725 16 6 0 1.037586 7.525782 4.551421 17 6 0 0.081547 8.356528 4.102343 18 6 0 0.274745 9.788424 4.207895 19 6 0 1.550830 10.215961 4.186934 20 6 0 2.585913 9.400606 4.372428 21 6 0 3.025129 7.624247 6.286459 22 6 0 2.275305 6.935014 7.356406 23 6 0 1.066988 5.490201 8.883090 24 6 0 1.322292 6.746510 9.352208 25 6 0 0.939918 7.292745 10.667432 26 6 0 0.257038 6.517433 11.611043 27 6 0 -0.095571 7.044592 12.840430 28 6 0 0.233026 8.368268 13.148869 29 6 0 0.915345 9.152590 12.215249 30 6 0 1.262971 8.615086 10.987811 31 6 0 -0.129843 8.918740 14.422298 32 1 0 4.461263 5.483677 0.494705 33 1 0 5.921469 8.890532 2.393949 34 1 0 0.833443 6.470084 4.665989 35 1 0 -0.580777 10.406657 4.473346 36 1 0 3.628595 8.430216 6.690197 37 1 0 0.550515 4.677663 9.371314 38 1 0 -0.004394 5.489215 11.389702 39 1 0 -0.624386 6.436133 13.564766 40 1 0 1.169772 10.178607 12.454724 41 1 0 1.791319 9.216145 10.258764 42 1 0 5.264812 8.271487 4.807232 43 1 0 5.590754 6.540375 5.033389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229208 0.000000 3 F 5.961815 5.283302 0.000000 4 O 2.845089 4.933877 4.201331 0.000000 5 H 3.742828 5.147677 4.308265 0.981423 0.000000 6 N 7.594505 7.071067 4.051920 4.794178 4.071019 7 N 5.583252 6.090732 4.038555 2.738708 1.908282 8 N 5.634083 6.222704 2.973148 2.936995 2.482607 9 N 2.563037 5.667331 5.355179 4.202371 5.167378 10 N 9.354062 11.797890 12.292416 11.747415 12.725759 11 C 6.834158 6.610749 4.506628 4.000180 3.129432 12 C 6.900795 6.810520 3.004920 4.229312 3.723966 13 C 4.674776 6.145335 2.759839 2.414663 2.475609 14 C 3.358186 4.913048 2.962708 1.379821 1.914647 15 C 3.713583 3.694848 2.420329 2.484793 2.961857 16 C 3.609510 2.337200 3.598726 2.812353 3.200836 17 C 4.722348 1.343727 3.984434 4.133233 4.414725 18 C 5.646661 2.403808 3.560238 5.049290 5.359410 19 C 5.833083 3.575944 2.341465 4.851925 5.129941 20 C 5.126785 4.059440 1.354107 3.792131 4.070784 21 C 2.870049 4.869831 3.257627 2.401663 3.216928 22 C 1.744090 5.042022 4.683792 2.908121 3.875443 23 C 1.715412 6.065273 7.077027 4.513220 5.439962 24 C 2.543862 6.208340 6.676889 4.944744 5.919674 25 C 3.990067 7.230747 7.727477 6.398917 7.376424 26 C 4.707695 8.084667 9.060931 7.371268 8.335131 27 C 6.081495 9.172558 10.102882 8.701569 9.672023 28 C 6.769286 9.493700 9.994014 9.168740 10.147322 29 C 6.299595 8.784999 8.808368 8.415624 9.384823 30 C 4.983984 7.643231 7.597558 7.032092 8.000711 31 C 8.199165 10.752543 11.250067 10.594954 11.573454 32 H 7.348289 6.913425 5.481545 4.582494 3.630791 33 H 7.407097 7.256119 2.722834 4.920366 4.568589 34 H 3.018975 2.587717 4.475008 2.443320 2.843016 35 H 6.279948 2.671053 4.491476 6.024798 6.383381 36 H 3.735307 5.613930 3.060465 3.328287 4.062844 37 H 2.445412 6.676664 8.112294 5.281771 6.153010 38 H 4.433767 8.072242 9.397416 7.233155 8.164642 39 H 6.778373 9.919093 11.115781 9.496817 10.454678 40 H 7.123290 9.275193 8.949892 9.027838 9.979257 41 H 4.916615 7.243182 6.675397 6.577017 7.518382 42 H 5.273360 6.493378 2.225707 3.351813 3.511002 43 H 4.671567 6.974384 3.801275 2.604185 2.692966 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203384 6.631975 6.149756 0.000000 10 N 15.705919 14.236565 13.662378 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204709 14.605945 13 C 3.609113 2.433020 1.453472 4.887413 12.313859 14 C 4.484049 2.893493 2.443258 3.775366 11.367905 15 C 4.974080 3.807946 3.319598 3.611058 10.982772 16 C 5.599192 4.308716 4.240188 4.037024 11.148585 17 C 6.198089 5.269850 5.174631 4.841717 11.403596 18 C 6.475154 5.939005 5.545601 5.117072 11.272046 19 C 5.720290 5.424987 4.768230 5.065568 11.466727 20 C 4.817870 4.332864 3.561522 4.532452 11.479174 21 C 5.799719 4.359279 3.772981 2.408598 9.944045 22 C 7.094279 5.403923 5.045812 1.298885 8.870302 23 C 9.187040 7.245256 7.168326 2.302650 7.767994 24 C 9.313556 7.569922 7.251207 1.377489 6.861097 25 C 10.645632 8.982814 8.577719 2.458129 5.386656 26 C 11.820888 10.043169 9.749506 3.742777 4.826613 27 C 13.056431 11.343075 10.980762 4.877947 3.505863 28 C 13.239025 11.693819 11.180679 5.071966 2.591308 29 C 12.209178 10.805574 10.182825 4.218835 3.507076 30 C 10.881578 9.433918 8.844770 2.834655 4.828398 31 C 14.598765 13.098541 12.548479 6.472233 1.157322 32 H 2.149742 2.100067 3.132696 8.594972 16.203912 33 H 2.148074 3.227087 2.129524 7.349040 14.523693 34 H 5.898968 4.286031 4.496368 4.125131 11.235873 35 H 7.515021 7.021997 6.627653 5.553733 11.027624 36 H 6.057249 4.903717 4.051111 2.561357 9.696410 37 H 10.039078 8.014599 8.054808 3.345516 7.736195 38 H 11.859232 9.957880 9.806461 4.102645 5.627230 39 H 13.964186 12.180585 11.887461 5.843177 3.487070 40 H 12.529885 11.279810 10.551517 4.847625 3.489266 41 H 10.106938 8.806833 8.110530 2.454876 5.645766 42 H 3.933511 3.308623 2.067830 4.952368 12.116574 43 H 4.151382 2.776227 2.082903 5.064222 12.354611 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612096 1.516165 0.000000 15 C 4.733864 4.148421 2.692117 1.562800 0.000000 16 C 5.135425 5.062753 3.899768 2.590203 1.481175 17 C 5.873290 5.756860 4.988721 3.820901 2.452508 18 C 6.446924 5.898209 5.303716 4.366318 2.817749 19 C 5.908799 4.980190 4.497921 3.874427 2.430282 20 C 4.962117 3.929164 3.172672 2.669600 1.471204 21 C 5.507347 4.805591 2.594815 1.469419 1.578237 22 C 6.626137 6.180053 3.870023 2.618386 2.688001 23 C 8.501447 8.398481 6.064272 4.790682 4.901796 24 C 8.810890 8.385429 6.021026 4.834206 4.745742 25 C 10.214053 9.657928 7.295286 6.185319 5.980043 26 C 11.294254 10.884073 8.492257 7.339926 7.191210 27 C 12.587413 12.074367 9.688768 8.585268 8.365397 28 C 12.907223 12.178743 9.850794 8.844016 8.517362 29 C 11.982253 11.103917 8.846867 7.919590 7.529614 30 C 10.617994 9.800988 7.521601 6.551884 6.203164 31 C 14.304298 13.514312 11.206618 10.236482 9.873624 32 H 1.080538 3.135850 4.464264 4.895189 5.516716 33 H 3.149724 1.079865 2.881251 4.052972 4.429380 34 H 5.197874 5.478181 4.174151 2.767360 2.220291 35 H 7.509683 6.948092 6.340769 5.367477 3.807617 36 H 5.982678 4.912569 2.752880 2.177942 2.208630 37 H 9.265400 9.315600 7.003101 5.730340 5.880435 38 H 11.218149 11.004202 8.611672 7.405240 7.360561 39 H 13.435038 13.015394 10.612783 9.482984 9.299224 40 H 12.413948 11.378515 9.215763 8.391879 7.930403 41 H 9.946790 8.985446 6.790934 5.916719 5.504293 42 H 4.147587 2.668042 1.085381 2.173689 2.899329 43 H 3.891548 3.182348 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737817 4.070467 3.646717 2.647995 22 C 3.122322 4.173992 4.696521 4.618986 3.883265 23 C 4.786210 5.660607 6.399985 6.679880 6.159909 24 C 4.871947 5.629626 6.067499 6.226506 5.782661 25 C 6.121228 6.705881 6.956758 7.135493 6.839551 26 C 7.173861 7.732635 8.093595 8.394665 8.132275 27 C 8.379932 8.837801 9.065672 9.362223 9.189571 28 C 8.676013 9.047802 9.053154 9.244829 9.144819 29 C 7.835541 8.194399 8.058062 8.123327 8.022603 30 C 6.531806 6.990872 6.951300 6.992682 6.791945 31 C 10.036804 10.337420 10.259341 10.453236 10.421489 32 H 5.687592 6.360050 7.060139 6.670658 5.822027 33 H 5.510856 6.108064 5.998508 4.906530 3.911583 34 H 1.081342 2.107538 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391351 4.388036 3.711108 2.720458 37 H 5.619643 6.443294 7.270270 7.651874 7.172022 38 H 7.210785 7.831634 8.374931 8.754469 8.441020 39 H 9.229836 9.681101 9.979846 10.342263 10.178075 40 H 8.337694 8.617800 8.304426 8.276651 8.242224 41 H 5.999933 6.446998 6.264225 6.158294 5.942589 42 H 4.300111 5.231667 5.249864 4.237855 2.939466 43 H 4.683445 5.875085 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102341 4.727548 3.025384 2.507903 1.399226 27 C 7.282123 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306960 5.213025 4.269805 2.795349 29 C 6.475923 5.511396 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346273 9.049097 9.481732 10.915905 33 H 5.014368 6.461001 8.788469 8.612004 9.788733 34 H 2.959983 3.087632 4.335741 4.719749 6.058500 35 H 4.902218 5.340557 6.806799 6.389181 7.097582 36 H 1.084787 2.123878 4.473735 3.903870 4.933683 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307097 4.853333 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929257 6.142959 5.894767 4.629056 3.402271 41 H 4.453722 3.723101 4.037300 2.672251 2.142747 42 H 2.761016 4.149892 6.478418 6.206917 7.348782 43 H 3.054078 4.067474 6.032207 6.075726 7.344302 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929674 13.252099 13.650155 12.783020 11.407895 33 H 11.075748 12.195951 12.177826 11.026689 9.779158 34 H 6.969092 8.247097 8.713372 8.012107 6.689615 35 H 8.171580 9.030338 8.948855 7.984242 7.003384 36 H 6.264253 7.322209 7.297135 6.197560 4.909159 37 H 2.913292 4.249065 5.290680 5.314701 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628230 9.735053 9.742235 8.635561 7.371048 43 H 8.468446 9.671526 9.894820 8.958919 7.647828 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464782 4.164852 0.000000 34 H 10.104920 5.615487 6.075256 0.000000 35 H 10.069702 8.092433 6.992977 4.187331 0.000000 36 H 8.611035 6.910828 4.891513 3.968930 5.151656 37 H 6.630390 9.733334 9.761098 5.043104 7.621764 38 H 4.579740 11.774681 11.296388 6.846342 8.505848 39 H 2.672690 14.056938 13.177991 9.017463 9.920730 40 H 2.673502 13.263421 11.200756 8.633113 8.174278 41 H 4.595034 10.788734 8.889290 6.303769 6.365157 42 H 11.044037 5.197640 2.576499 4.785607 6.232282 43 H 11.248710 4.794999 3.549543 4.771995 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628232 2.245091 0.000000 39 H 8.326099 4.696557 2.451927 0.000000 40 H 6.506340 6.336504 4.950084 4.296197 0.000000 41 H 4.089981 4.788005 4.288778 4.949116 2.476871 42 H 2.499591 7.481378 8.878879 10.711937 8.882037 43 H 3.188508 6.905889 8.533073 10.555720 9.373261 41 42 43 41 H 0.000000 42 H 6.532743 0.000000 43 H 6.992853 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193385 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8026604139 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000041 -0.000033 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2338 1827. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3317 1218. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 4 cycles NFock= 4 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 -0.000001046 0.000000232 -0.000000383 2 9 0.000000410 0.000001889 -0.000000459 3 9 0.000001051 -0.000000321 0.000000678 4 8 -0.000000677 -0.000000167 -0.000000196 5 1 -0.000000548 -0.000000242 -0.000000219 6 7 0.000000643 -0.000000476 0.000000281 7 7 -0.000000068 -0.000000340 0.000000152 8 7 0.000000347 -0.000000738 0.000000132 9 7 -0.000000195 -0.000000252 -0.000000014 10 7 -0.000000268 -0.000000352 -0.000000458 11 6 0.000000173 -0.000000265 0.000000180 12 6 0.000000739 -0.000000694 0.000000759 13 6 0.000000129 -0.000000803 0.000000364 14 6 0.000000116 -0.000000124 0.000000004 15 6 0.000000474 0.000000158 0.000000014 16 6 0.000000119 0.000000872 -0.000000182 17 6 0.000000988 0.000001331 0.000000006 18 6 0.000001241 0.000001232 -0.000000064 19 6 0.000001593 0.000000581 0.000000456 20 6 0.000001488 0.000000350 0.000000169 21 6 0.000000029 -0.000000198 0.000000317 22 6 -0.000000281 -0.000000147 -0.000000153 23 6 -0.000001210 0.000000163 -0.000000389 24 6 -0.000000717 0.000000036 -0.000000287 25 6 -0.000000637 -0.000000011 -0.000000216 26 6 -0.000001084 0.000000117 -0.000000400 27 6 -0.000000999 0.000000081 -0.000000417 28 6 -0.000000501 -0.000000154 -0.000000164 29 6 -0.000000049 -0.000000292 0.000000060 30 6 -0.000000095 -0.000000279 -0.000000003 31 6 -0.000000526 0.000000052 0.000000357 32 1 -0.000000073 -0.000000004 -0.000000050 33 1 0.000001177 -0.000000952 0.000000653 34 1 -0.000000186 0.000000957 -0.000000385 35 1 0.000001542 0.000001646 0.000000088 36 1 0.000000360 -0.000000598 0.000000312 37 1 -0.000001594 0.000000296 -0.000000678 38 1 -0.000001511 0.000000244 -0.000000598 39 1 -0.000001380 0.000000173 -0.000000524 40 1 0.000000374 -0.000000391 0.000000261 41 1 0.000000243 -0.000000341 0.000000200 42 1 0.000000605 -0.000001044 0.000000500 43 1 -0.000000197 -0.000001227 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000063 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 29 33 88 99 DE= 2.18D-11 DEPred=-3.49D-11 R=-6.25D-01 Trust test=-6.25D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00007 0.00245 0.00268 0.00362 0.00727 Eigenvalues --- 0.01130 0.01205 0.01541 0.01621 0.01755 Eigenvalues --- 0.01846 0.01911 0.01968 0.02012 0.02015 Eigenvalues --- 0.02116 0.02166 0.02178 0.02191 0.02211 Eigenvalues --- 0.02230 0.02234 0.02243 0.02312 0.02340 Eigenvalues --- 0.02446 0.02556 0.02574 0.02592 0.02730 Eigenvalues --- 0.02853 0.03310 0.03816 0.05272 0.05599 Eigenvalues --- 0.05769 0.05959 0.06633 0.06711 0.07461 Eigenvalues --- 0.08120 0.08326 0.09215 0.10339 0.11732 Eigenvalues --- 0.12941 0.13804 0.15379 0.15732 0.15875 Eigenvalues --- 0.15969 0.15987 0.16000 0.16016 0.16087 Eigenvalues --- 0.16392 0.17592 0.19123 0.20558 0.20796 Eigenvalues --- 0.21969 0.22303 0.22661 0.22909 0.23477 Eigenvalues --- 0.23932 0.24185 0.24243 0.24463 0.24959 Eigenvalues --- 0.25021 0.25781 0.25926 0.27238 0.28378 Eigenvalues --- 0.28926 0.29888 0.30697 0.31604 0.32486 Eigenvalues --- 0.33065 0.34195 0.34420 0.34846 0.35061 Eigenvalues --- 0.35099 0.35316 0.35352 0.35454 0.35474 Eigenvalues --- 0.35496 0.35613 0.35632 0.35846 0.35907 Eigenvalues --- 0.36059 0.36215 0.36761 0.40218 0.42336 Eigenvalues --- 0.42763 0.43533 0.44371 0.46188 0.46223 Eigenvalues --- 0.46760 0.47882 0.48244 0.48760 0.49206 Eigenvalues --- 0.50784 0.51292 0.51630 0.52574 0.53460 Eigenvalues --- 0.54729 0.56092 0.57220 0.59155 0.60598 Eigenvalues --- 0.64760 0.67453 1.32576 Eigenvalue 1 is 6.92D-05 Eigenvector: D87 D88 D85 D86 D19 1 0.47630 0.46576 0.46062 0.45008 -0.10649 D24 D25 D6 D18 D13 1 0.09681 0.08958 -0.08745 -0.07819 0.07151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-5.13759218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64405 0.35595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 0.00000 -0.00000 0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 0.00000 -0.00000 0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 -0.00000 0.00000 2.04192 R17 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 0.00000 -0.00000 2.05107 R20 2.06533 0.00000 -0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 -0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 -0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 -0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 -0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 0.00068 D92 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D93 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 D94 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D96 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 -0.00058 0.00000 -0.00000 0.00000 -0.00000 -0.00059 D98 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13995 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14101 D103 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D105 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 D108 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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=-8.315302D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704783 5.287725 7.303579 2 9 0 -1.133250 7.890887 3.766110 3 9 0 3.822542 9.715675 3.919556 4 8 0 3.136789 5.682802 4.877100 5 1 0 3.383888 5.429995 3.961555 6 7 0 5.344262 7.383671 0.976051 7 7 0 4.519376 5.987256 2.532683 8 7 0 5.005897 7.108951 3.116855 9 7 0 2.010119 7.549720 8.469473 10 7 0 -0.422547 9.362507 15.450303 11 6 0 4.742502 6.202925 1.250452 12 6 0 5.487702 7.927089 2.170922 13 6 0 4.928920 7.269597 4.559370 14 6 0 3.522455 6.995644 5.054912 15 6 0 2.375996 8.048006 4.911716 16 6 0 1.037584 7.525788 4.551405 17 6 0 0.081547 8.356537 4.102327 18 6 0 0.274745 9.788432 4.207887 19 6 0 1.550830 10.215967 4.186932 20 6 0 2.585913 9.400611 4.372424 21 6 0 3.025118 7.624252 6.286455 22 6 0 2.275290 6.935020 7.356401 23 6 0 1.066966 5.490209 8.883082 24 6 0 1.322280 6.746514 9.352203 25 6 0 0.939913 7.292745 10.667431 26 6 0 0.257050 6.517427 11.611049 27 6 0 -0.095550 7.044583 12.840440 28 6 0 0.233039 8.368261 13.148877 29 6 0 0.915341 9.152589 12.215249 30 6 0 1.262959 8.615089 10.987808 31 6 0 -0.129821 8.918730 14.422311 32 1 0 4.461304 5.483646 0.494722 33 1 0 5.921439 8.890541 2.393947 34 1 0 0.833441 6.470089 4.665966 35 1 0 -0.580777 10.406664 4.473339 36 1 0 3.628581 8.430222 6.690195 37 1 0 0.550488 4.677671 9.371302 38 1 0 -0.004375 5.489207 11.389712 39 1 0 -0.624353 6.436118 13.564782 40 1 0 1.169763 10.178608 12.454722 41 1 0 1.791295 9.216153 10.258756 42 1 0 5.264807 8.271492 4.807235 43 1 0 5.590751 6.540381 5.033403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229204 0.000000 3 F 5.961816 5.283301 0.000000 4 O 2.845088 4.933880 4.201334 0.000000 5 H 3.742828 5.147691 4.308274 0.981423 0.000000 6 N 7.594498 7.071057 4.051924 4.794171 4.071013 7 N 5.583255 6.090758 4.038576 2.738710 1.908285 8 N 5.634082 6.222707 2.973157 2.936994 2.482605 9 N 2.563037 5.667344 5.355182 4.202370 5.167378 10 N 9.354062 11.797928 12.292421 11.747413 12.725758 11 C 6.834155 6.610765 4.506646 4.000177 3.129430 12 C 6.900789 6.810503 3.004916 4.229305 3.723960 13 C 4.674779 6.145337 2.759842 2.414664 2.475609 14 C 3.358187 4.913050 2.962710 1.379822 1.914650 15 C 3.713581 3.694848 2.420330 2.484793 2.961863 16 C 3.609507 2.337200 3.598726 2.812355 3.200845 17 C 4.722342 1.343727 3.984433 4.133235 4.414738 18 C 5.646652 2.403808 3.560238 5.049291 5.359423 19 C 5.833075 3.575944 2.341465 4.851926 5.129953 20 C 5.126782 4.059440 1.354107 3.792132 4.070794 21 C 2.870049 4.869831 3.257629 2.401662 3.216930 22 C 1.744089 5.042025 4.683794 2.908120 3.875443 23 C 1.715412 6.065279 7.077029 4.513219 5.439961 24 C 2.543862 6.208353 6.676891 4.944742 5.919674 25 C 3.990067 7.230768 7.727481 6.398915 7.376424 26 C 4.707695 8.084701 9.060937 7.371266 8.335129 27 C 6.081495 9.172596 10.102888 8.701566 9.672021 28 C 6.769286 9.493732 9.994019 9.168737 10.147321 29 C 6.299595 8.785020 8.808371 8.415622 9.384823 30 C 4.983984 7.643245 7.597561 7.032090 8.000711 31 C 8.199165 10.752578 11.250073 10.594952 11.573453 32 H 7.348288 6.913452 5.481566 4.582493 3.630790 33 H 7.407088 7.256085 2.722810 4.920357 4.568582 34 H 3.018978 2.587717 4.475006 2.443320 2.843021 35 H 6.279935 2.671055 4.491476 6.024799 6.383394 36 H 3.735308 5.613928 3.060466 3.328287 4.062846 37 H 2.445412 6.676669 8.112296 5.281770 6.153008 38 H 4.433767 8.072281 9.397422 7.233153 8.164640 39 H 6.778373 9.919138 11.115788 9.496814 10.454675 40 H 7.123290 9.275210 8.949894 9.027836 9.979257 41 H 4.916614 7.243186 6.675398 6.577016 7.518383 42 H 5.273364 6.493376 2.225705 3.351814 3.511002 43 H 4.671573 6.974388 3.801277 2.604189 2.692965 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631979 6.149755 0.000000 10 N 15.705917 14.236566 13.662374 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835435 15.436854 12 C 1.320452 2.198062 1.340252 7.204702 14.605938 13 C 3.609113 2.433019 1.453472 4.887410 12.313849 14 C 4.484044 2.893499 2.443257 3.775366 11.367904 15 C 4.974073 3.807961 3.319598 3.611065 10.982785 16 C 5.599181 4.308735 4.240189 4.037035 11.148609 17 C 6.198083 5.269877 5.174635 4.841725 11.403624 18 C 6.475155 5.939036 5.545609 5.117076 11.272069 19 C 5.720295 5.425016 4.768239 5.065568 11.466740 20 C 4.817870 4.332887 3.561528 4.532455 11.479185 21 C 5.799715 4.359286 3.772982 2.408598 9.944044 22 C 7.094274 5.403927 5.045811 1.298885 8.870303 23 C 9.187034 7.245258 7.168325 2.302650 7.767994 24 C 9.313551 7.569925 7.251205 1.377489 6.861097 25 C 10.645628 8.982817 8.577716 2.458129 5.386656 26 C 11.820883 10.043169 9.749502 3.742777 4.826614 27 C 13.056426 11.343075 10.980757 4.877947 3.505863 28 C 13.239021 11.693821 11.180675 5.071966 2.591308 29 C 12.209176 10.805577 10.182823 4.218835 3.507076 30 C 10.881575 9.433922 8.844769 2.834655 4.828398 31 C 14.598763 13.098543 12.548475 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594976 16.203918 33 H 2.148074 3.227087 2.129524 7.349030 14.523681 34 H 5.898950 4.286041 4.496364 4.125148 11.235903 35 H 7.515024 7.022028 6.627661 5.553734 11.027649 36 H 6.057249 4.903724 4.051113 2.561354 9.696405 37 H 10.039071 8.014599 8.054806 3.345517 7.736196 38 H 11.859226 9.957878 9.806455 4.102645 5.627230 39 H 13.964181 12.180584 11.887455 5.843177 3.487071 40 H 12.529884 11.279814 10.551516 4.847625 3.489265 41 H 10.106937 8.806839 8.110531 2.454876 5.645766 42 H 3.933511 3.308623 2.067830 4.952367 12.116567 43 H 4.151385 2.776219 2.082903 5.064214 12.354592 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073185 3.612089 1.516165 0.000000 15 C 4.733871 4.148408 2.692116 1.562799 0.000000 16 C 5.135434 5.062736 3.899768 2.590204 1.481176 17 C 5.873307 5.756845 4.988722 3.820902 2.452508 18 C 6.446948 5.898199 5.303717 4.366319 2.817750 19 C 5.908823 4.980183 4.497921 3.874426 2.430281 20 C 4.962134 3.929155 3.172672 2.669600 1.471204 21 C 5.507351 4.805585 2.594815 1.469419 1.578238 22 C 6.626138 6.180047 3.870022 2.618386 2.688003 23 C 8.501445 8.398475 6.064272 4.790683 4.901799 24 C 8.810890 8.385422 6.021023 4.834206 4.745748 25 C 10.214054 9.657922 7.295281 6.185319 5.980051 26 C 11.294253 10.884065 8.492250 7.339925 7.191221 27 C 12.587413 12.074359 9.688759 8.585267 8.365409 28 C 12.907225 12.178736 9.850786 8.844015 8.517373 29 C 11.982256 11.103911 8.846862 7.919589 7.529623 30 C 10.617996 9.800983 7.521597 6.551883 6.203170 31 C 14.304300 13.514305 11.206610 10.236481 9.873636 32 H 1.080538 3.135850 4.464263 4.895192 5.516728 33 H 3.149724 1.079865 2.881252 4.052961 4.429356 34 H 5.197872 5.478161 4.174150 2.767360 2.220291 35 H 7.509709 6.948083 6.340769 5.367476 3.807617 36 H 5.982682 4.912566 2.752880 2.177942 2.208631 37 H 9.265397 9.315593 7.003102 5.730341 5.880437 38 H 11.218147 11.004193 8.611664 7.405239 7.360574 39 H 13.435037 13.015385 10.612774 9.482983 9.299237 40 H 12.413952 11.378510 9.215758 8.391878 7.930410 41 H 9.946794 8.985442 6.790933 5.916720 5.504296 42 H 4.147587 2.668041 1.085381 2.173689 2.899326 43 H 3.891545 3.182354 1.092924 2.117918 3.552800 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762847 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640149 3.737815 4.070463 3.646712 2.647993 22 C 3.122327 4.173993 4.696518 4.618981 3.883264 23 C 4.786216 5.660609 6.399983 6.679876 6.159909 24 C 4.871959 5.629635 6.067502 6.226505 5.782664 25 C 6.121244 6.705896 6.956767 7.135497 6.839557 26 C 7.173883 7.732660 8.093614 8.394676 8.132284 27 C 8.379956 8.837828 9.065694 9.362236 9.189582 28 C 8.676034 9.047825 9.053172 9.244839 9.144829 29 C 7.835556 8.194414 8.058071 8.123331 8.022608 30 C 6.531818 6.990882 6.951304 6.992681 6.791948 31 C 10.036827 10.337446 10.259362 10.453248 10.421499 32 H 5.687608 6.360077 7.060174 6.670692 5.822050 33 H 5.510827 6.108033 5.998478 4.906503 3.911556 34 H 1.081342 2.107538 3.396083 3.843921 3.427140 35 H 3.305244 2.186172 1.088390 2.159199 3.324192 36 H 3.479324 4.391348 4.388030 3.711100 2.720455 37 H 5.619648 6.443295 7.270266 7.651869 7.172022 38 H 7.210810 7.831662 8.374954 8.754482 8.441031 39 H 9.229863 9.681134 9.979873 10.342279 10.178088 40 H 8.337706 8.617811 8.304431 8.276652 8.242227 41 H 5.999939 6.446999 6.264219 6.158287 5.942588 42 H 4.300109 5.231664 5.249861 4.237851 2.939463 43 H 4.683447 5.875087 6.284205 5.526971 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475922 5.511396 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339480 7.346276 9.049097 9.481734 10.915908 33 H 5.014358 6.460991 8.788460 8.611994 9.788723 34 H 2.959988 3.087642 4.335754 4.719767 6.058522 35 H 4.902212 5.340551 6.806793 6.389182 7.097589 36 H 1.084787 2.123877 4.473735 3.903868 4.933680 37 H 4.931775 3.482872 1.079503 2.208198 2.944523 38 H 6.307097 4.853334 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929256 6.142959 5.894767 4.629056 3.402271 41 H 4.453722 3.723102 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478420 6.206917 7.348779 43 H 3.054077 4.067473 6.032206 6.075720 7.344291 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929676 13.252102 13.650160 12.783026 11.407900 33 H 11.075736 12.195940 12.177815 11.026679 9.779148 34 H 6.969121 8.247127 8.713399 8.012129 6.689634 35 H 8.171599 9.030361 8.948874 7.984250 7.003386 36 H 6.264248 7.322204 7.297130 6.197556 4.909156 37 H 2.913292 4.249065 5.290680 5.314701 4.315549 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628224 9.735046 9.742230 8.635558 7.371046 43 H 8.468430 9.671508 9.894803 8.958906 7.647818 31 32 33 34 35 31 C 0.000000 32 H 15.061738 0.000000 33 H 13.464771 4.164851 0.000000 34 H 10.104949 5.615490 6.075227 0.000000 35 H 10.069725 8.092470 6.992947 4.187332 0.000000 36 H 8.611030 6.910834 4.891507 3.968934 5.151647 37 H 6.630391 9.733332 9.761090 5.043116 7.621756 38 H 4.579740 11.774681 11.296377 6.846373 8.505871 39 H 2.672691 14.056940 13.177979 9.017497 9.920760 40 H 2.673503 13.263428 11.200747 8.633132 8.174282 41 H 4.595034 10.788740 8.889282 6.303781 6.365147 42 H 11.044030 5.197641 2.576499 4.785605 6.232279 43 H 11.248692 4.794994 3.549554 4.771997 7.304079 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628227 2.245092 0.000000 39 H 8.326094 4.696558 2.451926 0.000000 40 H 6.506336 6.336504 4.950084 4.296198 0.000000 41 H 4.089980 4.788005 4.288778 4.949116 2.476871 42 H 2.499594 7.481381 8.878873 10.711929 8.882035 43 H 3.188506 6.905889 8.533057 10.555700 9.373250 41 42 43 41 H 0.000000 42 H 6.532745 0.000000 43 H 6.992849 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193376 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8020872982 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000034 0.000022 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3371. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2726 77. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3371. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2414 1967. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001057 0.000000069 -0.000000441 2 9 0.000000624 0.000001929 -0.000000330 3 9 0.000001614 -0.000000230 0.000000444 4 8 -0.000000536 -0.000000028 -0.000000215 5 1 -0.000000539 0.000000010 -0.000000073 6 7 0.000000747 -0.000000525 0.000000437 7 7 -0.000000275 -0.000000342 0.000000060 8 7 0.000000458 -0.000000643 0.000000433 9 7 -0.000000305 -0.000000087 0.000000019 10 7 -0.000000405 -0.000000209 -0.000000109 11 6 0.000000101 -0.000000131 0.000000028 12 6 0.000000822 -0.000000813 0.000000347 13 6 0.000000046 -0.000000844 0.000000313 14 6 0.000000050 -0.000000465 0.000000103 15 6 0.000000468 0.000000265 0.000000306 16 6 0.000000338 0.000000795 -0.000000164 17 6 0.000000554 0.000001425 -0.000000287 18 6 0.000001597 0.000001359 0.000000162 19 6 0.000001355 0.000000598 0.000000240 20 6 0.000000706 0.000000241 0.000000442 21 6 0.000000076 -0.000000331 -0.000000041 22 6 -0.000000345 -0.000000210 -0.000000047 23 6 -0.000001121 0.000000203 -0.000000547 24 6 -0.000000649 -0.000000001 -0.000000262 25 6 -0.000000592 -0.000000027 -0.000000193 26 6 -0.000001115 0.000000121 -0.000000407 27 6 -0.000001009 0.000000311 -0.000000287 28 6 -0.000000559 -0.000000082 -0.000000012 29 6 -0.000000143 -0.000000344 0.000000282 30 6 -0.000000086 -0.000000265 0.000000071 31 6 -0.000000296 -0.000000244 -0.000000393 32 1 -0.000000103 -0.000000016 -0.000000017 33 1 0.000001236 -0.000000978 0.000000743 34 1 -0.000000206 0.000000884 -0.000000322 35 1 0.000001574 0.000001532 0.000000040 36 1 0.000000404 -0.000000579 0.000000336 37 1 -0.000001604 0.000000327 -0.000000663 38 1 -0.000001528 0.000000240 -0.000000648 39 1 -0.000001401 0.000000222 -0.000000597 40 1 0.000000390 -0.000000473 0.000000248 41 1 0.000000301 -0.000000361 0.000000166 42 1 0.000000595 -0.000001032 0.000000540 43 1 -0.000000183 -0.000001270 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001929 RMS 0.000000641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000080 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 29 33 88 100 DE= -2.36D-11 DEPred=-8.32D-12 R= 2.84D+00 Trust test= 2.84D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 0 Eigenvalues --- 0.00012 0.00049 0.00160 0.00367 0.00857 Eigenvalues --- 0.01241 0.01375 0.01558 0.01628 0.01709 Eigenvalues --- 0.01843 0.01939 0.01960 0.02017 0.02050 Eigenvalues --- 0.02120 0.02166 0.02175 0.02199 0.02208 Eigenvalues --- 0.02228 0.02234 0.02260 0.02316 0.02368 Eigenvalues --- 0.02444 0.02558 0.02584 0.02591 0.02699 Eigenvalues --- 0.02877 0.03721 0.03926 0.05270 0.05619 Eigenvalues --- 0.05722 0.05903 0.06655 0.06727 0.07428 Eigenvalues --- 0.08203 0.08479 0.09215 0.10396 0.11985 Eigenvalues --- 0.12869 0.13136 0.15381 0.15725 0.15889 Eigenvalues --- 0.15963 0.15989 0.16000 0.16020 0.16131 Eigenvalues --- 0.16369 0.17524 0.19123 0.20568 0.20888 Eigenvalues --- 0.21960 0.22066 0.22541 0.22908 0.23422 Eigenvalues --- 0.23837 0.24160 0.24328 0.24489 0.24967 Eigenvalues --- 0.25026 0.25836 0.25959 0.27423 0.28450 Eigenvalues --- 0.28938 0.29850 0.31438 0.31825 0.32575 Eigenvalues --- 0.33055 0.34158 0.34459 0.34779 0.35075 Eigenvalues --- 0.35117 0.35325 0.35369 0.35472 0.35501 Eigenvalues --- 0.35525 0.35647 0.35773 0.35853 0.35966 Eigenvalues --- 0.36083 0.36235 0.36909 0.40154 0.42321 Eigenvalues --- 0.42773 0.43678 0.44130 0.46131 0.46400 Eigenvalues --- 0.46812 0.48136 0.48283 0.48682 0.50213 Eigenvalues --- 0.51020 0.51296 0.51850 0.52662 0.53750 Eigenvalues --- 0.55830 0.56376 0.58053 0.59756 0.60850 Eigenvalues --- 0.65172 0.67654 1.30977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.22976677D-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: 0.20271 0.58644 0.21085 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 0.00000 -0.00000 2.49529 R9 2.56067 0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 -0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 -0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 0.00000 2.95326 R22 2.77680 -0.00000 -0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 -0.00000 0.00000 -0.00000 2.79902 R24 2.78017 0.00000 -0.00000 0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 -0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.728873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704799 5.287718 7.303586 2 9 0 -1.133250 7.890894 3.766126 3 9 0 3.822547 9.715669 3.919557 4 8 0 3.136787 5.682800 4.877097 5 1 0 3.383880 5.429997 3.961550 6 7 0 5.344259 7.383676 0.976047 7 7 0 4.519357 5.987265 2.532673 8 7 0 5.005895 7.108950 3.116850 9 7 0 2.010126 7.549716 8.469475 10 7 0 -0.422574 9.362517 15.450289 11 6 0 4.742483 6.202937 1.250443 12 6 0 5.487710 7.927086 2.170920 13 6 0 4.928921 7.269590 4.559366 14 6 0 3.522457 6.995640 5.054911 15 6 0 2.375999 8.048005 4.911722 16 6 0 1.037585 7.525790 4.551414 17 6 0 0.081549 8.356541 4.102339 18 6 0 0.274751 9.788436 4.207897 19 6 0 1.550837 10.215968 4.186938 20 6 0 2.585918 9.400609 4.372428 21 6 0 3.025125 7.624247 6.286457 22 6 0 2.275300 6.935014 7.356404 23 6 0 1.066981 5.490202 8.883087 24 6 0 1.322289 6.746510 9.352206 25 6 0 0.939917 7.292743 10.667432 26 6 0 0.257060 6.517424 11.611052 27 6 0 -0.095548 7.044583 12.840440 28 6 0 0.233028 8.368266 13.148870 29 6 0 0.915325 9.152595 12.215240 30 6 0 1.262951 8.615091 10.987802 31 6 0 -0.129840 8.918738 14.422300 32 1 0 4.461273 5.483666 0.494709 33 1 0 5.921461 8.890530 2.393950 34 1 0 0.833440 6.470091 4.665976 35 1 0 -0.580769 10.406670 4.473350 36 1 0 3.628591 8.430216 6.690197 37 1 0 0.550505 4.677664 9.371309 38 1 0 -0.004356 5.489200 11.389720 39 1 0 -0.624346 6.436117 13.564784 40 1 0 1.169736 10.178618 12.454708 41 1 0 1.791282 9.216157 10.258748 42 1 0 5.264813 8.271483 4.807234 43 1 0 5.590750 6.540370 5.033395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229213 0.000000 3 F 5.961817 5.283301 0.000000 4 O 2.845088 4.933879 4.201331 0.000000 5 H 3.742828 5.147686 4.308269 0.981423 0.000000 6 N 7.594502 7.071063 4.051920 4.794174 4.071016 7 N 5.583253 6.090745 4.038563 2.738708 1.908283 8 N 5.634082 6.222708 2.973152 2.936995 2.482606 9 N 2.563037 5.667336 5.355181 4.202371 5.167378 10 N 9.354062 11.797898 12.292418 11.747415 12.725759 11 C 6.834156 6.610757 4.506633 4.000178 3.129431 12 C 6.900792 6.810514 3.004918 4.229309 3.723964 13 C 4.674775 6.145337 2.759841 2.414664 2.475609 14 C 3.358187 4.913049 2.962708 1.379822 1.914649 15 C 3.713584 3.694848 2.420329 2.484792 2.961860 16 C 3.609514 2.337200 3.598726 2.812354 3.200842 17 C 4.722351 1.343727 3.984432 4.133234 4.414733 18 C 5.646662 2.403808 3.560237 5.049290 5.359418 19 C 5.833082 3.575944 2.341465 4.851925 5.129948 20 C 5.126786 4.059440 1.354107 3.792131 4.070789 21 C 2.870049 4.869831 3.257628 2.401662 3.216929 22 C 1.744089 5.042025 4.683794 2.908120 3.875444 23 C 1.715412 6.065281 7.077029 4.513220 5.439962 24 C 2.543862 6.208348 6.676891 4.944743 5.919674 25 C 3.990067 7.230756 7.727479 6.398917 7.376424 26 C 4.707695 8.084692 9.060936 7.371267 8.335130 27 C 6.081495 9.172581 10.102887 8.701568 9.672022 28 C 6.769286 9.493708 9.994016 9.168739 10.147323 29 C 6.299595 8.784992 8.808368 8.415624 9.384824 30 C 4.983984 7.643222 7.597558 7.032092 8.000712 31 C 8.199165 10.752550 11.250070 10.594954 11.573454 32 H 7.348288 6.913436 5.481551 4.582493 3.630790 33 H 7.407093 7.256107 2.722825 4.920362 4.568586 34 H 3.018983 2.587717 4.475006 2.443320 2.843020 35 H 6.279946 2.671054 4.491476 6.024798 6.383389 36 H 3.735307 5.613928 3.060466 3.328287 4.062845 37 H 2.445412 6.676672 8.112296 5.281770 6.153009 38 H 4.433768 8.072281 9.397423 7.233154 8.164641 39 H 6.778373 9.919126 11.115787 9.496816 10.454677 40 H 7.123290 9.275176 8.949890 9.027838 9.979258 41 H 4.916614 7.243159 6.675394 6.577018 7.518383 42 H 5.273360 6.493378 2.225708 3.351814 3.511002 43 H 4.671565 6.974386 3.801277 2.604187 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203382 6.631976 6.149756 0.000000 10 N 15.705918 14.236566 13.662377 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204706 14.605942 13 C 3.609113 2.433019 1.453472 4.887411 12.313856 14 C 4.484046 2.893495 2.443258 3.775366 11.367905 15 C 4.974076 3.807953 3.319599 3.611061 10.982775 16 C 5.599187 4.308725 4.240190 4.037029 11.148592 17 C 6.198087 5.269863 5.174635 4.841720 11.403600 18 C 6.475156 5.939020 5.545607 5.117073 11.272047 19 C 5.720293 5.425000 4.768236 5.065566 11.466725 20 C 4.817870 4.332874 3.561526 4.532453 11.479175 21 C 5.799717 4.359282 3.772982 2.408598 9.944044 22 C 7.094277 5.403924 5.045812 1.298885 8.870303 23 C 9.187037 7.245256 7.168325 2.302650 7.767994 24 C 9.313553 7.569923 7.251206 1.377489 6.861097 25 C 10.645630 8.982815 8.577718 2.458129 5.386656 26 C 11.820885 10.043168 9.749503 3.742777 4.826613 27 C 13.056428 11.343075 10.980759 4.877947 3.505863 28 C 13.239023 11.693820 11.180678 5.071966 2.591308 29 C 12.209177 10.805576 10.182826 4.218835 3.507076 30 C 10.881576 9.433921 8.844771 2.834655 4.828398 31 C 14.598764 13.098542 12.548479 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594973 16.203913 33 H 2.148074 3.227087 2.129524 7.349036 14.523689 34 H 5.898958 4.286034 4.496367 4.125140 11.235884 35 H 7.515024 7.022012 6.627659 5.553731 11.027623 36 H 6.057249 4.903720 4.051113 2.561355 9.696409 37 H 10.039074 8.014599 8.054807 3.345516 7.736195 38 H 11.859229 9.957877 9.806456 4.102645 5.627230 39 H 13.964183 12.180584 11.887457 5.843177 3.487070 40 H 12.529884 11.279813 10.551520 4.847625 3.489266 41 H 10.106937 8.806837 8.110534 2.454876 5.645766 42 H 3.933511 3.308623 2.067830 4.952367 12.116573 43 H 4.151384 2.776224 2.082902 5.064217 12.354605 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612093 1.516165 0.000000 15 C 4.733866 4.148416 2.692117 1.562799 0.000000 16 C 5.135428 5.062746 3.899769 2.590204 1.481176 17 C 5.873298 5.756855 4.988722 3.820902 2.452508 18 C 6.446935 5.898206 5.303717 4.366318 2.817750 19 C 5.908810 4.980188 4.497921 3.874425 2.430281 20 C 4.962124 3.929161 3.172672 2.669600 1.471204 21 C 5.507348 4.805588 2.594815 1.469419 1.578237 22 C 6.626137 6.180050 3.870022 2.618386 2.688003 23 C 8.501445 8.398478 6.064270 4.790683 4.901799 24 C 8.810889 8.385425 6.021024 4.834206 4.745745 25 C 10.214053 9.657925 7.295283 6.185319 5.980046 26 C 11.294253 10.884068 8.492251 7.339925 7.191218 27 C 12.587413 12.074363 9.688762 8.585268 8.365404 28 C 12.907223 12.178740 9.850791 8.844016 8.517365 29 C 11.982254 11.103916 8.846868 7.919590 7.529613 30 C 10.617994 9.800987 7.521603 6.551884 6.203162 31 C 14.304298 13.514309 11.206616 10.236482 9.873627 32 H 1.080538 3.135850 4.464264 4.895189 5.516720 33 H 3.149724 1.079865 2.881251 4.052967 4.429371 34 H 5.197871 5.478172 4.174151 2.767360 2.220291 35 H 7.509695 6.948090 6.340769 5.367476 3.807617 36 H 5.982679 4.912568 2.752880 2.177942 2.208630 37 H 9.265399 9.315596 7.003100 5.730341 5.880438 38 H 11.218148 11.004196 8.611663 7.405239 7.360573 39 H 13.435037 13.015389 10.612776 9.482984 9.299233 40 H 12.413949 11.378514 9.215766 8.391880 7.930399 41 H 9.946791 8.985446 6.790940 5.916721 5.504286 42 H 4.147587 2.668041 1.085381 2.173689 2.899328 43 H 3.891548 3.182351 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737816 4.070465 3.646714 2.647994 22 C 3.122326 4.173993 4.696521 4.618984 3.883265 23 C 4.786217 5.660612 6.399988 6.679880 6.159910 24 C 4.871954 5.629631 6.067501 6.226505 5.782663 25 C 6.121235 6.705886 6.956761 7.135493 6.839553 26 C 7.173877 7.732654 8.093611 8.394674 8.132282 27 C 8.379947 8.837818 9.065685 9.362231 9.189578 28 C 8.676020 9.047807 9.053156 9.244828 9.144821 29 C 7.835539 8.194392 8.058050 8.123316 8.022599 30 C 6.531803 6.990863 6.951287 6.992670 6.791940 31 C 10.036811 10.337425 10.259342 10.453235 10.421491 32 H 5.687597 6.360061 7.060154 6.670672 5.822036 33 H 5.510845 6.108053 5.998498 4.906521 3.911573 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391349 4.388031 3.711102 2.720456 37 H 5.619649 6.443299 7.270272 7.651874 7.172024 38 H 7.210809 7.831663 8.374957 8.754486 8.441032 39 H 9.229855 9.681125 9.979867 10.342276 10.178085 40 H 8.337686 8.617784 8.304404 8.276633 8.242215 41 H 5.999921 6.446976 6.264197 6.158272 5.942578 42 H 4.300111 5.231667 5.249864 4.237854 2.939466 43 H 4.683446 5.875086 6.284205 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269806 2.795349 29 C 6.475923 5.511396 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339476 7.346274 9.049096 9.481732 10.915905 33 H 5.014364 6.460997 8.788465 8.612000 9.788729 34 H 2.959986 3.087639 4.335752 4.719760 6.058512 35 H 4.902214 5.340554 6.806799 6.389182 7.097582 36 H 1.084787 2.123878 4.473734 3.903869 4.933681 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307097 4.853334 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066915 4.650972 3.402260 40 H 6.929257 6.142959 5.894767 4.629056 3.402271 41 H 4.453722 3.723102 4.037300 2.672251 2.142747 42 H 2.761017 4.149892 6.478418 6.206916 7.348780 43 H 3.054077 4.067472 6.032203 6.075721 7.344296 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252100 13.650156 12.783021 11.407896 33 H 11.075742 12.195945 12.177822 11.026687 9.779155 34 H 6.969113 8.247116 8.713383 8.012111 6.689618 35 H 8.171596 9.030353 8.948855 7.984226 7.003366 36 H 6.264249 7.322205 7.297133 6.197560 4.909160 37 H 2.913292 4.249066 5.290680 5.314701 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386107 3.865358 3.391147 2.144575 1.082559 42 H 8.628224 9.735048 9.742234 8.635564 7.371051 43 H 8.468433 9.671514 9.894814 8.958919 7.647829 31 32 33 34 35 31 C 0.000000 32 H 15.061734 0.000000 33 H 13.464778 4.164852 0.000000 34 H 10.104931 5.615485 6.075244 0.000000 35 H 10.069701 8.092449 6.992967 4.187331 0.000000 36 H 8.611033 6.910830 4.891511 3.968933 5.151650 37 H 6.630391 9.733333 9.761094 5.043115 7.621764 38 H 4.579740 11.774681 11.296381 6.846369 8.505876 39 H 2.672691 14.056939 13.177984 9.017487 9.920754 40 H 2.673502 13.263422 11.200755 8.633111 8.174249 41 H 4.595034 10.788734 8.889289 6.303763 6.365122 42 H 11.044035 5.197641 2.576499 4.785607 6.232281 43 H 11.248704 4.794998 3.549548 4.771995 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628227 2.245093 0.000000 39 H 8.326095 4.696558 2.451927 0.000000 40 H 6.506341 6.336504 4.950084 4.296197 0.000000 41 H 4.089984 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481378 8.878871 10.711930 8.882042 43 H 3.188507 6.905885 8.533055 10.555704 9.373266 41 42 43 41 H 0.000000 42 H 6.532751 0.000000 43 H 6.992862 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193381 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8023757684 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2152 421. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1184 247. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001048 0.000000195 -0.000000439 2 9 0.000000523 0.000001922 -0.000000417 3 9 0.000001255 -0.000000260 0.000000605 4 8 -0.000000572 -0.000000136 -0.000000057 5 1 -0.000000555 -0.000000063 -0.000000228 6 7 0.000000662 -0.000000515 0.000000340 7 7 -0.000000044 -0.000000327 0.000000053 8 7 0.000000203 -0.000000675 0.000000289 9 7 -0.000000237 -0.000000184 -0.000000089 10 7 -0.000000359 -0.000000170 -0.000000034 11 6 0.000000147 -0.000000270 0.000000123 12 6 0.000000796 -0.000000722 0.000000612 13 6 0.000000230 -0.000000894 0.000000346 14 6 0.000000061 -0.000000219 0.000000061 15 6 0.000000339 0.000000138 0.000000125 16 6 0.000000305 0.000000870 -0.000000145 17 6 0.000000802 0.000001433 -0.000000147 18 6 0.000001203 0.000001119 0.000000105 19 6 0.000001458 0.000000761 0.000000288 20 6 0.000001386 0.000000197 0.000000306 21 6 0.000000096 -0.000000331 0.000000099 22 6 -0.000000357 -0.000000085 -0.000000087 23 6 -0.000001215 0.000000155 -0.000000431 24 6 -0.000000691 -0.000000025 -0.000000242 25 6 -0.000000650 -0.000000062 -0.000000201 26 6 -0.000001117 0.000000107 -0.000000369 27 6 -0.000000998 0.000000081 -0.000000421 28 6 -0.000000486 -0.000000086 -0.000000111 29 6 -0.000000049 -0.000000318 0.000000072 30 6 -0.000000097 -0.000000165 0.000000067 31 6 -0.000000412 -0.000000200 -0.000000209 32 1 -0.000000051 -0.000000009 -0.000000018 33 1 0.000001160 -0.000000928 0.000000678 34 1 -0.000000191 0.000000959 -0.000000330 35 1 0.000001589 0.000001596 0.000000055 36 1 0.000000425 -0.000000624 0.000000301 37 1 -0.000001612 0.000000318 -0.000000662 38 1 -0.000001519 0.000000255 -0.000000614 39 1 -0.000001394 0.000000186 -0.000000561 40 1 0.000000403 -0.000000418 0.000000258 41 1 0.000000261 -0.000000351 0.000000212 42 1 0.000000562 -0.000001062 0.000000518 43 1 -0.000000211 -0.000001192 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000026 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 29 33 88 101 DE= 1.23D-11 DEPred=-1.73D-11 R=-7.10D-01 Trust test=-7.10D-01 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 1 Eigenvalues --- 0.00013 0.00107 0.00207 0.00307 0.00813 Eigenvalues --- 0.01077 0.01228 0.01541 0.01615 0.01649 Eigenvalues --- 0.01837 0.01890 0.01979 0.01999 0.02029 Eigenvalues --- 0.02118 0.02157 0.02175 0.02185 0.02207 Eigenvalues --- 0.02221 0.02234 0.02248 0.02305 0.02344 Eigenvalues --- 0.02441 0.02552 0.02575 0.02598 0.02696 Eigenvalues --- 0.02864 0.03267 0.03759 0.05242 0.05600 Eigenvalues --- 0.05715 0.05815 0.06470 0.06670 0.07239 Eigenvalues --- 0.08015 0.08200 0.09172 0.09980 0.12021 Eigenvalues --- 0.12415 0.12814 0.15396 0.15733 0.15842 Eigenvalues --- 0.15933 0.15987 0.16000 0.16018 0.16067 Eigenvalues --- 0.16298 0.17444 0.18821 0.20324 0.20693 Eigenvalues --- 0.21640 0.21970 0.22385 0.22904 0.23232 Eigenvalues --- 0.23779 0.24032 0.24281 0.24370 0.24956 Eigenvalues --- 0.25004 0.25732 0.25908 0.26295 0.28401 Eigenvalues --- 0.28944 0.29849 0.30004 0.31442 0.32455 Eigenvalues --- 0.33046 0.33493 0.34414 0.34859 0.34999 Eigenvalues --- 0.35129 0.35314 0.35356 0.35462 0.35475 Eigenvalues --- 0.35497 0.35622 0.35649 0.35859 0.35949 Eigenvalues --- 0.36065 0.36231 0.36643 0.40231 0.42008 Eigenvalues --- 0.42425 0.42761 0.43746 0.46023 0.46239 Eigenvalues --- 0.46759 0.47805 0.48151 0.48648 0.49098 Eigenvalues --- 0.50740 0.51161 0.51622 0.52232 0.53563 Eigenvalues --- 0.54733 0.55950 0.57666 0.59196 0.60443 Eigenvalues --- 0.64808 0.66730 1.27305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.11474578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.94659 0.05341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 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0.00000 0.00000 2.51455 R32 2.79147 -0.00000 -0.00000 0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 -0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 -0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 -0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 -0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 -0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 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-0.00000 0.00000 0.00000 0.00068 D92 -3.13984 0.00000 -0.00000 0.00000 0.00000 -3.13983 D93 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D94 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D99 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 -0.00000 -0.00000 0.00000 0.00000 0.00026 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000011 0.000004 NO Predicted change in Energy=-4.793825D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704790 5.287723 7.303582 2 9 0 -1.133241 7.890896 3.766111 3 9 0 3.822558 9.715674 3.919574 4 8 0 3.136785 5.682801 4.877099 5 1 0 3.383885 5.429995 3.961554 6 7 0 5.344236 7.383678 0.976047 7 7 0 4.519367 5.987255 2.532678 8 7 0 5.005895 7.108946 3.116852 9 7 0 2.010126 7.549717 8.469476 10 7 0 -0.422571 9.362511 15.450293 11 6 0 4.742478 6.202930 1.250446 12 6 0 5.487690 7.927089 2.170919 13 6 0 4.928924 7.269585 4.559368 14 6 0 3.522459 6.995640 5.054914 15 6 0 2.376002 8.048009 4.911725 16 6 0 1.037590 7.525795 4.551414 17 6 0 0.081557 8.356545 4.102329 18 6 0 0.274758 9.788439 4.207883 19 6 0 1.550845 10.215971 4.186931 20 6 0 2.585925 9.400613 4.372431 21 6 0 3.025127 7.624248 6.286459 22 6 0 2.275299 6.935017 7.356404 23 6 0 1.066972 5.490206 8.883084 24 6 0 1.322286 6.746512 9.352206 25 6 0 0.939916 7.292744 10.667433 26 6 0 0.257070 6.517419 11.611057 27 6 0 -0.095537 7.044576 12.840446 28 6 0 0.233029 8.368262 13.148873 29 6 0 0.915315 9.152597 12.215239 30 6 0 1.262939 8.615095 10.987800 31 6 0 -0.129839 8.918732 14.422304 32 1 0 4.461272 5.483657 0.494715 33 1 0 5.921430 8.890539 2.393945 34 1 0 0.833442 6.470097 4.665980 35 1 0 -0.580762 10.406676 4.473326 36 1 0 3.628596 8.430215 6.690198 37 1 0 0.550492 4.677669 9.371303 38 1 0 -0.004335 5.489192 11.389728 39 1 0 -0.624326 6.436106 13.564792 40 1 0 1.169718 10.178622 12.454705 41 1 0 1.791262 9.216165 10.258743 42 1 0 5.264820 8.271477 4.807237 43 1 0 5.590751 6.540363 5.033396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229209 0.000000 3 F 5.961812 5.283305 0.000000 4 O 2.845087 4.933873 4.201333 0.000000 5 H 3.742827 5.147685 4.308276 0.981423 0.000000 6 N 7.594491 7.071028 4.051921 4.794166 4.071008 7 N 5.583253 6.090746 4.038581 2.738710 1.908283 8 N 5.634080 6.222698 2.973161 2.936993 2.482602 9 N 2.563037 5.667345 5.355174 4.202369 5.167378 10 N 9.354061 11.797915 12.292409 11.747413 12.725758 11 C 6.834150 6.610740 4.506647 4.000174 3.129426 12 C 6.900783 6.810483 3.004912 4.229301 3.723956 13 C 4.674776 6.145334 2.759843 2.414663 2.475605 14 C 3.358186 4.913048 2.962709 1.379821 1.914649 15 C 3.713581 3.694848 2.420330 2.484793 2.961866 16 C 3.609509 2.337200 3.598728 2.812351 3.200846 17 C 4.722348 1.343728 3.984435 4.133230 4.414734 18 C 5.646662 2.403808 3.560239 5.049288 5.359420 19 C 5.833082 3.575944 2.341465 4.851924 5.129951 20 C 5.126783 4.059441 1.354106 3.792131 4.070794 21 C 2.870048 4.869833 3.257623 2.401661 3.216930 22 C 1.744089 5.042029 4.683788 2.908119 3.875444 23 C 1.715412 6.065284 7.077024 4.513218 5.439961 24 C 2.543862 6.208356 6.676884 4.944742 5.919674 25 C 3.990066 7.230768 7.727472 6.398915 7.376424 26 C 4.707694 8.084713 9.060930 7.371264 8.335128 27 C 6.081494 9.172603 10.102881 8.701565 9.672020 28 C 6.769285 9.493723 9.994008 9.168737 10.147322 29 C 6.299595 8.785000 8.808359 8.415623 9.384824 30 C 4.983984 7.643228 7.597549 7.032092 8.000713 31 C 8.199164 10.752567 11.250062 10.594952 11.573454 32 H 7.348283 6.913423 5.481568 4.582490 3.630787 33 H 7.407083 7.256067 2.722803 4.920354 4.568578 34 H 3.018974 2.587716 4.475010 2.443317 2.843025 35 H 6.279951 2.671055 4.491476 6.024798 6.383392 36 H 3.735307 5.613933 3.060455 3.328286 4.062844 37 H 2.445412 6.676673 8.112291 5.281768 6.153007 38 H 4.433766 8.072307 9.397418 7.233150 8.164638 39 H 6.778371 9.919151 11.115781 9.496812 10.454674 40 H 7.123290 9.275180 8.949879 9.027838 9.979259 41 H 4.916616 7.243157 6.675384 6.577020 7.518386 42 H 5.273361 6.493379 2.225707 3.351813 3.510999 43 H 4.671568 6.974383 3.801278 2.604187 2.692958 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203373 6.631979 6.149755 0.000000 10 N 15.705911 14.236568 13.662377 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436850 12 C 1.320452 2.198062 1.340251 7.204698 14.605937 13 C 3.609113 2.433019 1.453472 4.887412 12.313857 14 C 4.484038 2.893499 2.443256 3.775366 11.367905 15 C 4.974063 3.807963 3.319600 3.611060 10.982775 16 C 5.599165 4.308732 4.240186 4.037030 11.148595 17 C 6.198056 5.269867 5.174628 4.841727 11.403614 18 C 6.475125 5.939025 5.545601 5.117084 11.272066 19 C 5.720268 5.425008 4.768233 5.065574 11.466739 20 C 4.817855 4.332886 3.561527 4.532453 11.479178 21 C 5.799708 4.359285 3.772981 2.408598 9.944045 22 C 7.094267 5.403927 5.045811 1.298885 8.870302 23 C 9.187027 7.245257 7.168324 2.302650 7.767993 24 C 9.313544 7.569924 7.251205 1.377489 6.861096 25 C 10.645622 8.982817 8.577717 2.458129 5.386656 26 C 11.820876 10.043167 9.749500 3.742777 4.826613 27 C 13.056419 11.343074 10.980757 4.877947 3.505863 28 C 13.239016 11.693822 11.180678 5.071967 2.591308 29 C 12.209171 10.805580 10.182829 4.218836 3.507075 30 C 10.881570 9.433925 8.844774 2.834656 4.828397 31 C 14.598757 13.098544 12.548479 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594972 16.203912 33 H 2.148073 3.227087 2.129525 7.349026 14.523682 34 H 5.898941 4.286042 4.496364 4.125136 11.235882 35 H 7.514991 7.022017 6.627654 5.553749 11.027652 36 H 6.057242 4.903723 4.051111 2.561357 9.696411 37 H 10.039063 8.014597 8.054805 3.345517 7.736195 38 H 11.859217 9.957875 9.806451 4.102644 5.627230 39 H 13.964173 12.180582 11.887454 5.843177 3.487071 40 H 12.529880 11.279819 10.551524 4.847626 3.489265 41 H 10.106933 8.806844 8.110539 2.454878 5.645765 42 H 3.933511 3.308623 2.067830 4.952369 12.116576 43 H 4.151389 2.776217 2.082903 5.064219 12.354607 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073181 3.612084 1.516165 0.000000 15 C 4.733866 4.148402 2.692120 1.562801 0.000000 16 C 5.135422 5.062725 3.899768 2.590203 1.481175 17 C 5.873285 5.756826 4.988721 3.820902 2.452508 18 C 6.446924 5.898178 5.303718 4.366320 2.817750 19 C 5.908804 4.980164 4.497924 3.874428 2.430282 20 C 4.962125 3.929143 3.172675 2.669602 1.471204 21 C 5.507346 4.805580 2.594816 1.469419 1.578237 22 C 6.626134 6.180042 3.870022 2.618386 2.688001 23 C 8.501440 8.398470 6.064271 4.790682 4.901797 24 C 8.810886 8.385418 6.021025 4.834206 4.745744 25 C 10.214050 9.657918 7.295284 6.185319 5.980046 26 C 11.294248 10.884060 8.492249 7.339924 7.191219 27 C 12.587408 12.074355 9.688761 8.585267 8.365405 28 C 12.907221 12.178734 9.850792 8.844016 8.517365 29 C 11.982253 11.103911 8.846872 7.919592 7.529611 30 C 10.617994 9.800982 7.521607 6.551886 6.203160 31 C 14.304296 13.514304 11.206617 10.236482 9.873627 32 H 1.080538 3.135850 4.464264 4.895189 5.516723 33 H 3.149724 1.079865 2.881253 4.052957 4.429349 34 H 5.197866 5.478155 4.174150 2.767360 2.220290 35 H 7.509682 6.948061 6.340772 5.367480 3.807619 36 H 5.982677 4.912560 2.752880 2.177941 2.208629 37 H 9.265392 9.315588 7.003100 5.730340 5.880435 38 H 11.218141 11.004186 8.611658 7.405237 7.360576 39 H 13.435032 13.015380 10.612772 9.482982 9.299236 40 H 12.413950 11.378512 9.215773 8.391882 7.930396 41 H 9.946792 8.985444 6.790948 5.916724 5.504282 42 H 4.147588 2.668041 1.085380 2.173689 2.899332 43 H 3.891547 3.182358 1.092924 2.117917 3.552804 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412361 1.448720 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349251 1.330643 0.000000 21 C 2.640148 3.737819 4.070470 3.646718 2.647994 22 C 3.122325 4.173997 4.696527 4.618989 3.883265 23 C 4.786215 5.660615 6.399994 6.679884 6.159910 24 C 4.871955 5.629638 6.067512 6.226512 5.782663 25 C 6.121237 6.705896 6.956775 7.135503 6.839554 26 C 7.173883 7.732670 8.093632 8.394689 8.132286 27 C 8.379952 8.837834 9.065707 9.362246 9.189582 28 C 8.676023 9.047820 9.053173 9.244840 9.144823 29 C 7.835538 8.194398 8.058062 8.123324 8.022598 30 C 6.531801 6.990867 6.951296 6.992676 6.791939 31 C 10.036814 10.337438 10.259361 10.453248 10.421493 32 H 5.687595 6.360053 7.060146 6.670670 5.822041 33 H 5.510817 6.108015 5.998458 4.906484 3.911544 34 H 1.081342 2.107538 3.396082 3.843921 3.427141 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391353 4.388040 3.711108 2.720455 37 H 5.619646 6.443300 7.270276 7.651876 7.172022 38 H 7.210818 7.831684 8.374981 8.754502 8.441037 39 H 9.229863 9.681145 9.979892 10.342294 10.178090 40 H 8.337683 8.617786 8.304412 8.276638 8.242214 41 H 5.999916 6.446974 6.264200 6.158273 5.942574 42 H 4.300112 5.231668 5.249868 4.237859 2.939470 43 H 4.683446 5.875085 6.284207 5.526974 4.200819 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025383 2.507903 1.399226 27 C 7.282123 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484008 1.398425 31 C 8.821648 7.723131 6.623451 5.703779 4.229334 32 H 6.339475 7.346272 9.049092 9.481729 10.915903 33 H 5.014353 6.460986 8.788456 8.611990 9.788720 34 H 2.959983 3.087634 4.335746 4.719755 6.058508 35 H 4.902223 5.340566 6.806811 6.389199 7.097605 36 H 1.084787 2.123879 4.473736 3.903871 4.933684 37 H 4.931775 3.482872 1.079503 2.208198 2.944523 38 H 6.307096 4.853333 2.725979 2.737202 2.160121 39 H 8.228264 6.870285 5.066913 4.650971 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402270 41 H 4.453725 3.723104 4.037301 2.672253 2.142747 42 H 2.761019 4.149893 6.478420 6.206918 7.348783 43 H 3.054079 4.067474 6.032206 6.075723 7.344298 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718580 32 H 11.929671 13.252096 13.650154 12.783021 11.407895 33 H 11.075732 12.195936 12.177814 11.026681 9.779149 34 H 6.969113 8.247116 8.713381 8.012105 6.689611 35 H 8.171627 9.030385 8.948882 7.984246 7.003383 36 H 6.264250 7.322207 7.297136 6.197565 4.909165 37 H 2.913292 4.249065 5.290680 5.314701 4.315549 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628224 9.735048 9.742237 8.635570 7.371057 43 H 8.468430 9.671511 9.894815 8.958925 7.647836 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464771 4.164852 0.000000 34 H 10.104928 5.615485 6.075221 0.000000 35 H 10.069730 8.092440 6.992926 4.187331 0.000000 36 H 8.611036 6.910830 4.891501 3.968931 5.151662 37 H 6.630390 9.733326 9.761085 5.043107 7.621774 38 H 4.579740 11.774676 11.296370 6.846373 8.505911 39 H 2.672691 14.056934 13.177974 9.017489 9.920790 40 H 2.673502 13.263423 11.200751 8.633103 8.174264 41 H 4.595033 10.788736 8.889284 6.303754 6.365129 42 H 11.044038 5.197642 2.576501 4.785607 6.232287 43 H 11.248705 4.794995 3.549561 4.771994 7.304084 36 37 38 39 40 36 H 0.000000 37 H 5.544786 0.000000 38 H 6.628226 2.245092 0.000000 39 H 8.326095 4.696557 2.451926 0.000000 40 H 6.506347 6.336504 4.950084 4.296198 0.000000 41 H 4.089992 4.788006 4.288779 4.949116 2.476870 42 H 2.499594 7.481379 8.878868 10.711928 8.882051 43 H 3.188508 6.905887 8.533048 10.555699 9.373275 41 42 43 41 H 0.000000 42 H 6.532761 0.000000 43 H 6.992874 1.775988 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193383 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8026464760 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000014 0.000012 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3383 2630. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001040 -0.000000156 -0.000000371 2 9 0.000000785 0.000002036 -0.000000293 3 9 0.000001696 -0.000000319 0.000000414 4 8 -0.000000315 -0.000000307 -0.000000322 5 1 -0.000000687 -0.000000050 -0.000000084 6 7 0.000001022 -0.000000287 0.000000554 7 7 -0.000000467 -0.000000454 0.000000103 8 7 0.000000343 -0.000000621 0.000000440 9 7 -0.000000258 -0.000000159 0.000000131 10 7 -0.000000339 -0.000000304 -0.000000290 11 6 0.000000277 -0.000000046 0.000000358 12 6 0.000000750 -0.000000967 -0.000000223 13 6 0.000000117 -0.000000815 0.000000199 14 6 -0.000000607 -0.000000245 0.000000241 15 6 0.000000980 0.000000305 -0.000000137 16 6 0.000000170 0.000000988 -0.000000216 17 6 0.000000384 0.000000807 -0.000000263 18 6 0.000001778 0.000001742 0.000000035 19 6 0.000001550 0.000000608 0.000000366 20 6 0.000000392 0.000000100 0.000000564 21 6 0.000000209 -0.000000211 0.000000163 22 6 -0.000000397 -0.000000147 -0.000000005 23 6 -0.000001046 0.000000282 -0.000000721 24 6 -0.000000708 0.000000107 -0.000000170 25 6 -0.000000584 -0.000000015 -0.000000269 26 6 -0.000001018 0.000000152 -0.000000664 27 6 -0.000001149 0.000000090 -0.000000222 28 6 -0.000000546 -0.000000212 -0.000000103 29 6 0.000000064 -0.000000121 0.000000061 30 6 -0.000000094 -0.000000495 -0.000000062 31 6 -0.000000487 0.000000048 0.000000293 32 1 -0.000000100 -0.000000020 0.000000023 33 1 0.000001170 -0.000000986 0.000000821 34 1 -0.000000197 0.000000891 -0.000000419 35 1 0.000001500 0.000001476 0.000000146 36 1 0.000000320 -0.000000583 0.000000454 37 1 -0.000001603 0.000000377 -0.000000634 38 1 -0.000001531 0.000000267 -0.000000631 39 1 -0.000001403 0.000000237 -0.000000515 40 1 0.000000370 -0.000000438 0.000000313 41 1 0.000000292 -0.000000385 0.000000146 42 1 0.000000573 -0.000000888 0.000000508 43 1 -0.000000167 -0.000001286 0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002036 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000111 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 29 33 73 88 102 DE= -1.59D-11 DEPred=-4.79D-12 R= 3.32D+00 Trust test= 3.32D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 -1 Eigenvalues --- 0.00022 0.00084 0.00160 0.00343 0.00703 Eigenvalues --- 0.00944 0.01035 0.01548 0.01618 0.01672 Eigenvalues --- 0.01838 0.01932 0.01956 0.02014 0.02029 Eigenvalues --- 0.02117 0.02147 0.02173 0.02186 0.02210 Eigenvalues --- 0.02220 0.02234 0.02243 0.02306 0.02393 Eigenvalues --- 0.02444 0.02562 0.02572 0.02606 0.02717 Eigenvalues --- 0.02910 0.03522 0.03780 0.05221 0.05595 Eigenvalues --- 0.05744 0.06059 0.06638 0.06671 0.07340 Eigenvalues --- 0.07954 0.08359 0.09056 0.10037 0.12030 Eigenvalues --- 0.12656 0.14571 0.15446 0.15748 0.15806 Eigenvalues --- 0.15946 0.15983 0.16000 0.16022 0.16157 Eigenvalues --- 0.16396 0.17732 0.19089 0.20587 0.20865 Eigenvalues --- 0.21689 0.22081 0.22441 0.22920 0.23418 Eigenvalues --- 0.23875 0.24099 0.24284 0.24493 0.24948 Eigenvalues --- 0.25044 0.25730 0.25969 0.27747 0.28637 Eigenvalues --- 0.28883 0.29808 0.31278 0.32408 0.32519 Eigenvalues --- 0.33078 0.34126 0.34434 0.34848 0.35098 Eigenvalues --- 0.35264 0.35324 0.35363 0.35469 0.35497 Eigenvalues --- 0.35537 0.35621 0.35851 0.35863 0.36060 Eigenvalues --- 0.36174 0.36313 0.37995 0.40163 0.42199 Eigenvalues --- 0.42618 0.43069 0.44122 0.46243 0.46402 Eigenvalues --- 0.46759 0.48090 0.48273 0.48752 0.50269 Eigenvalues --- 0.50945 0.51002 0.51722 0.52594 0.53595 Eigenvalues --- 0.55680 0.56027 0.59020 0.59949 0.63224 Eigenvalues --- 0.65855 0.76227 1.28918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.01787228D-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: 0.02151 0.97849 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 0.00000 -0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 0.00000 0.00000 -0.00000 0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 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0.00181 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 -0.00000 0.00000 -0.00000 -3.13983 D93 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00058 D98 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14138 D108 -0.00056 0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.503573D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704789 5.287719 7.303584 2 9 0 -1.133244 7.890899 3.766103 3 9 0 3.822555 9.715672 3.919569 4 8 0 3.136784 5.682799 4.877098 5 1 0 3.383874 5.429997 3.961550 6 7 0 5.344261 7.383675 0.976052 7 7 0 4.519358 5.987263 2.532676 8 7 0 5.005893 7.108949 3.116854 9 7 0 2.010118 7.549717 8.469473 10 7 0 -0.422556 9.362511 15.450299 11 6 0 4.742486 6.202934 1.250447 12 6 0 5.487708 7.927085 2.170925 13 6 0 4.928919 7.269588 4.559370 14 6 0 3.522454 6.995639 5.054913 15 6 0 2.375999 8.048006 4.911720 16 6 0 1.037585 7.525794 4.551407 17 6 0 0.081554 8.356545 4.102323 18 6 0 0.274756 9.788440 4.207881 19 6 0 1.550843 10.215971 4.186931 20 6 0 2.585922 9.400611 4.372429 21 6 0 3.025120 7.624247 6.286458 22 6 0 2.275292 6.935015 7.356403 23 6 0 1.066971 5.490204 8.883086 24 6 0 1.322281 6.746511 9.352205 25 6 0 0.939912 7.292744 10.667432 26 6 0 0.257072 6.517419 11.611060 27 6 0 -0.095530 7.044576 12.840451 28 6 0 0.233035 8.368263 13.148875 29 6 0 0.915314 9.152598 12.215237 30 6 0 1.262934 8.615096 10.987797 31 6 0 -0.129827 8.918733 14.422308 32 1 0 4.461278 5.483663 0.494713 33 1 0 5.921457 8.890531 2.393956 34 1 0 0.833437 6.470095 4.665970 35 1 0 -0.580765 10.406675 4.473327 36 1 0 3.628586 8.430215 6.690199 37 1 0 0.550494 4.677667 9.371307 38 1 0 -0.004333 5.489191 11.389733 39 1 0 -0.624314 6.436106 13.564801 40 1 0 1.169716 10.178624 12.454701 41 1 0 1.791253 9.216165 10.258737 42 1 0 5.264812 8.271480 4.807239 43 1 0 5.590748 6.540366 5.033398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229220 0.000000 3 F 5.961816 5.283302 0.000000 4 O 2.845089 4.933878 4.201334 0.000000 5 H 3.742828 5.147678 4.308273 0.981423 0.000000 6 N 7.594501 7.071048 4.051924 4.794173 4.071016 7 N 5.583253 6.090737 4.038569 2.738708 1.908284 8 N 5.634081 6.222698 2.973154 2.936993 2.482606 9 N 2.563037 5.667346 5.355177 4.202371 5.167378 10 N 9.354063 11.797930 12.292413 11.747415 12.725759 11 C 6.834156 6.610745 4.506641 4.000178 3.129431 12 C 6.900791 6.810499 3.004918 4.229307 3.723963 13 C 4.674776 6.145333 2.759840 2.414663 2.475611 14 C 3.358187 4.913048 2.962709 1.379822 1.914650 15 C 3.713586 3.694848 2.420330 2.484793 2.961859 16 C 3.609517 2.337200 3.598727 2.812354 3.200839 17 C 4.722357 1.343727 3.984434 4.133234 4.414728 18 C 5.646668 2.403808 3.560238 5.049291 5.359414 19 C 5.833086 3.575944 2.341464 4.851926 5.129946 20 C 5.126787 4.059440 1.354107 3.792131 4.070789 21 C 2.870049 4.869833 3.257625 2.401663 3.216930 22 C 1.744089 5.042031 4.683791 2.908120 3.875443 23 C 1.715412 6.065294 7.077027 4.513220 5.439962 24 C 2.543862 6.208362 6.676887 4.944743 5.919674 25 C 3.990067 7.230775 7.727475 6.398917 7.376424 26 C 4.707696 8.084725 9.060934 7.371267 8.335130 27 C 6.081496 9.172617 10.102885 8.701568 9.672022 28 C 6.769287 9.493735 9.994011 9.168739 10.147322 29 C 6.299595 8.785007 8.808361 8.415624 9.384823 30 C 4.983984 7.643232 7.597551 7.032092 8.000712 31 C 8.199165 10.752580 11.250065 10.594954 11.573454 32 H 7.348289 6.913425 5.481560 4.582492 3.630790 33 H 7.407090 7.256090 2.722819 4.920360 4.568585 34 H 3.018986 2.587716 4.475009 2.443321 2.843016 35 H 6.279954 2.671054 4.491476 6.024799 6.383385 36 H 3.735307 5.613931 3.060460 3.328287 4.062846 37 H 2.445412 6.676687 8.112295 5.281771 6.153009 38 H 4.433768 8.072321 9.397423 7.233153 8.164641 39 H 6.778374 9.919169 11.115786 9.496816 10.454676 40 H 7.123290 9.275184 8.949880 9.027838 9.979257 41 H 4.916614 7.243156 6.675384 6.577018 7.518383 42 H 5.273360 6.493375 2.225703 3.351813 3.511003 43 H 4.671567 6.974384 3.801275 2.604187 2.692967 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631976 6.149754 0.000000 10 N 15.705916 14.236565 13.662374 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835433 15.436851 12 C 1.320452 2.198062 1.340252 7.204704 14.605939 13 C 3.609113 2.433019 1.453472 4.887411 12.313852 14 C 4.484045 2.893496 2.443256 3.775366 11.367904 15 C 4.974073 3.807952 3.319596 3.611062 10.982781 16 C 5.599180 4.308722 4.240185 4.037033 11.148605 17 C 6.198075 5.269857 5.174626 4.841728 11.403624 18 C 6.475144 5.939015 5.545599 5.117082 11.272072 19 C 5.720285 5.424999 4.768230 5.065571 11.466741 20 C 4.817867 4.332875 3.561522 4.532453 11.479181 21 C 5.799716 4.359282 3.772980 2.408597 9.944044 22 C 7.094275 5.403924 5.045811 1.298885 8.870303 23 C 9.187036 7.245256 7.168324 2.302650 7.767995 24 C 9.313552 7.569923 7.251204 1.377489 6.861097 25 C 10.645629 8.982815 8.577716 2.458129 5.386656 26 C 11.820884 10.043167 9.749500 3.742777 4.826613 27 C 13.056427 11.343074 10.980756 4.877947 3.505863 28 C 13.239021 11.693819 11.180675 5.071967 2.591308 29 C 12.209175 10.805576 10.182825 4.218835 3.507076 30 C 10.881575 9.433921 8.844770 2.834655 4.828398 31 C 14.598762 13.098541 12.548475 6.472234 1.157322 32 H 2.149741 2.100066 3.132695 8.594973 16.203914 33 H 2.148074 3.227087 2.129524 7.349032 14.523683 34 H 5.898953 4.286033 4.496363 4.125142 11.235895 35 H 7.515011 7.022007 6.627651 5.553743 11.027657 36 H 6.057249 4.903721 4.051113 2.561354 9.696405 37 H 10.039074 8.014599 8.054806 3.345516 7.736196 38 H 11.859228 9.957876 9.806452 4.102645 5.627230 39 H 13.964182 12.180582 11.887453 5.843178 3.487070 40 H 12.529883 11.279813 10.551519 4.847625 3.489266 41 H 10.106935 8.806837 8.110534 2.454876 5.645766 42 H 3.933511 3.308623 2.067829 4.952367 12.116568 43 H 4.151384 2.776222 2.082903 5.064219 12.354600 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612091 1.516165 0.000000 15 C 4.733865 4.148411 2.692116 1.562799 0.000000 16 C 5.135424 5.062738 3.899767 2.590203 1.481176 17 C 5.873289 5.756843 4.988719 3.820901 2.452508 18 C 6.446928 5.898194 5.303715 4.366319 2.817750 19 C 5.908806 4.980179 4.497920 3.874426 2.430282 20 C 4.962124 3.929155 3.172671 2.669600 1.471204 21 C 5.507348 4.805587 2.594816 1.469419 1.578238 22 C 6.626137 6.180048 3.870022 2.618386 2.688003 23 C 8.501445 8.398476 6.064270 4.790682 4.901801 24 C 8.810889 8.385423 6.021023 4.834206 4.745748 25 C 10.214053 9.657923 7.295282 6.185319 5.980049 26 C 11.294253 10.884065 8.492247 7.339924 7.191225 27 C 12.587413 12.074360 9.688758 8.585267 8.365411 28 C 12.907223 12.178737 9.850788 8.844015 8.517370 29 C 11.982253 11.103913 8.846867 7.919590 7.529614 30 C 10.617994 9.800985 7.521603 6.551884 6.203162 31 C 14.304298 13.514306 11.206612 10.236481 9.873632 32 H 1.080538 3.135849 4.464263 4.895190 5.516719 33 H 3.149723 1.079865 2.881251 4.052964 4.429363 34 H 5.197868 5.478166 4.174150 2.767360 2.220291 35 H 7.509687 6.948078 6.340768 5.367477 3.807618 36 H 5.982680 4.912567 2.752881 2.177942 2.208630 37 H 9.265399 9.315595 7.003100 5.730341 5.880440 38 H 11.218148 11.004193 8.611658 7.405238 7.360582 39 H 13.435037 13.015385 10.612770 9.482982 9.299242 40 H 12.413948 11.378512 9.215767 8.391879 7.930398 41 H 9.946790 8.985445 6.790943 5.916720 5.504282 42 H 4.147587 2.668041 1.085381 2.173689 2.899327 43 H 3.891546 3.182351 1.092924 2.117918 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640149 3.737818 4.070468 3.646716 2.647993 22 C 3.122328 4.173998 4.696526 4.618987 3.883265 23 C 4.786223 5.660622 6.399998 6.679885 6.159912 24 C 4.871960 5.629642 6.067513 6.226512 5.782664 25 C 6.121243 6.705901 6.956776 7.135502 6.839556 26 C 7.173892 7.732679 8.093637 8.394690 8.132289 27 C 8.379963 8.837845 9.065714 9.362248 9.189586 28 C 8.676031 9.047828 9.053177 9.244841 9.144826 29 C 7.835543 8.194403 8.058062 8.123322 8.022599 30 C 6.531805 6.990870 6.951294 6.992672 6.791938 31 C 10.036823 10.337448 10.259366 10.453249 10.421496 32 H 5.687594 6.360054 7.060147 6.670670 5.822037 33 H 5.510835 6.108038 5.998482 4.906508 3.911563 34 H 1.081342 2.107538 3.396083 3.843921 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479324 4.391351 4.388035 3.711104 2.720455 37 H 5.619655 6.443310 7.270282 7.651880 7.172026 38 H 7.210828 7.831694 8.374988 8.754506 8.441041 39 H 9.229875 9.681158 9.979901 10.342298 10.178095 40 H 8.337687 8.617789 8.304411 8.276634 8.242213 41 H 5.999916 6.446972 6.264193 6.158265 5.942571 42 H 4.300109 5.231664 5.249862 4.237852 2.939463 43 H 4.683446 5.875085 6.284204 5.526971 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025385 2.507904 1.399226 27 C 7.282122 5.975583 4.407746 3.777154 2.419863 28 C 7.445944 6.306961 5.213026 4.269806 2.795349 29 C 6.475922 5.511396 4.953722 3.761892 2.419786 30 C 5.117584 4.127295 3.772686 2.484007 1.398425 31 C 8.821646 7.723131 6.623452 5.703780 4.229335 32 H 6.339476 7.346274 9.049097 9.481733 10.915906 33 H 5.014361 6.460994 8.788462 8.611996 9.788724 34 H 2.959987 3.087640 4.335757 4.719765 6.058518 35 H 4.902219 5.340562 6.806812 6.389197 7.097603 36 H 1.084787 2.123877 4.473733 3.903867 4.933679 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307096 4.853334 2.725981 2.737202 2.160120 39 H 8.228264 6.870286 5.066915 4.650972 3.402261 40 H 6.929256 6.142959 5.894767 4.629056 3.402271 41 H 4.453721 3.723102 4.037300 2.672251 2.142747 42 H 2.761018 4.149892 6.478417 6.206916 7.348779 43 H 3.054080 4.067474 6.032204 6.075722 7.344296 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929676 13.252101 13.650157 12.783021 11.407895 33 H 11.075736 12.195940 12.177816 11.026682 9.779152 34 H 6.969126 8.247130 8.713393 8.012114 6.689618 35 H 8.171629 9.030389 8.948884 7.984243 7.003378 36 H 6.264246 7.322201 7.297130 6.197558 4.909159 37 H 2.913293 4.249066 5.290681 5.314701 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386107 3.865358 3.391147 2.144575 1.082559 42 H 8.628220 9.735043 9.742230 8.635563 7.371051 43 H 8.468427 9.671507 9.894810 8.958920 7.647832 31 32 33 34 35 31 C 0.000000 32 H 15.061735 0.000000 33 H 13.464772 4.164851 0.000000 34 H 10.104941 5.615484 6.075236 0.000000 35 H 10.069734 8.092441 6.992951 4.187331 0.000000 36 H 8.611029 6.910831 4.891508 3.968933 5.151655 37 H 6.630391 9.733334 9.761091 5.043120 7.621777 38 H 4.579740 11.774683 11.296376 6.846388 8.505915 39 H 2.672690 14.056941 13.177978 9.017505 9.920797 40 H 2.673503 13.263421 11.200751 8.633111 8.174259 41 H 4.595034 10.788733 8.889286 6.303757 6.365120 42 H 11.044031 5.197640 2.576498 4.785606 6.232281 43 H 11.248699 4.794996 3.549549 4.771996 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544782 0.000000 38 H 6.628223 2.245094 0.000000 39 H 8.326090 4.696559 2.451927 0.000000 40 H 6.506340 6.336504 4.950084 4.296197 0.000000 41 H 4.089985 4.788004 4.288778 4.949116 2.476872 42 H 2.499594 7.481377 8.878865 10.711923 8.882043 43 H 3.188510 6.905886 8.533047 10.555695 9.373269 41 42 43 41 H 0.000000 42 H 6.532754 0.000000 43 H 6.992870 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193378 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8021483666 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1197 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2581 1364. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001133 0.000000192 -0.000000446 2 9 0.000000465 0.000001874 -0.000000387 3 9 0.000001356 -0.000000336 0.000000550 4 8 -0.000000767 0.000000035 0.000000013 5 1 -0.000000417 0.000000027 -0.000000097 6 7 0.000000567 -0.000000477 0.000000400 7 7 0.000000124 -0.000000424 -0.000000008 8 7 0.000000549 -0.000000567 0.000000208 9 7 -0.000000148 -0.000000168 0.000000032 10 7 -0.000000348 -0.000000251 -0.000000254 11 6 -0.000000069 -0.000000413 -0.000000012 12 6 0.000000770 -0.000000567 0.000000780 13 6 0.000000056 -0.000000806 0.000000258 14 6 0.000000224 -0.000000513 -0.000000025 15 6 0.000000269 0.000000465 0.000000179 16 6 0.000000577 0.000000656 -0.000000098 17 6 0.000000585 0.000001618 -0.000000221 18 6 0.000001360 0.000001082 0.000000144 19 6 0.000001620 0.000000667 0.000000243 20 6 0.000000995 0.000000245 0.000000373 21 6 0.000000016 -0.000000414 0.000000111 22 6 -0.000000369 -0.000000080 -0.000000062 23 6 -0.000001195 0.000000183 -0.000000390 24 6 -0.000000690 -0.000000096 -0.000000344 25 6 -0.000000630 -0.000000070 -0.000000189 26 6 -0.000001102 0.000000094 -0.000000314 27 6 -0.000001001 0.000000152 -0.000000464 28 6 -0.000000510 -0.000000073 -0.000000136 29 6 -0.000000074 -0.000000364 0.000000139 30 6 -0.000000109 -0.000000119 0.000000081 31 6 -0.000000409 -0.000000133 -0.000000068 32 1 -0.000000042 -0.000000032 -0.000000065 33 1 0.000001173 -0.000000970 0.000000652 34 1 -0.000000188 0.000000889 -0.000000333 35 1 0.000001521 0.000001633 0.000000066 36 1 0.000000456 -0.000000597 0.000000254 37 1 -0.000001618 0.000000314 -0.000000688 38 1 -0.000001527 0.000000220 -0.000000625 39 1 -0.000001418 0.000000179 -0.000000587 40 1 0.000000413 -0.000000416 0.000000245 41 1 0.000000286 -0.000000339 0.000000224 42 1 0.000000631 -0.000001075 0.000000543 43 1 -0.000000250 -0.000001224 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001874 RMS 0.000000638 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 0.000000080 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 29 33 103 DE= 1.05D-11 DEPred=-8.50D-12 R=-1.23D+00 Trust test=-1.23D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 Eigenvalues --- 0.00027 0.00166 0.00188 0.00325 0.00426 Eigenvalues --- 0.01028 0.01290 0.01494 0.01614 0.01715 Eigenvalues --- 0.01838 0.01906 0.01935 0.02009 0.02021 Eigenvalues --- 0.02116 0.02140 0.02170 0.02186 0.02190 Eigenvalues --- 0.02221 0.02234 0.02244 0.02295 0.02333 Eigenvalues --- 0.02439 0.02492 0.02558 0.02582 0.02764 Eigenvalues --- 0.02840 0.03336 0.03899 0.04941 0.05535 Eigenvalues --- 0.05734 0.05937 0.06467 0.06668 0.07382 Eigenvalues --- 0.07782 0.08468 0.09083 0.10113 0.11663 Eigenvalues --- 0.12452 0.13082 0.15208 0.15675 0.15743 Eigenvalues --- 0.15923 0.15986 0.16000 0.16015 0.16083 Eigenvalues --- 0.16345 0.17500 0.19021 0.20012 0.20618 Eigenvalues --- 0.21698 0.22110 0.22518 0.22690 0.23077 Eigenvalues --- 0.23339 0.23987 0.24248 0.24440 0.24938 Eigenvalues --- 0.25011 0.25780 0.25977 0.26522 0.28341 Eigenvalues --- 0.28800 0.29868 0.30250 0.31219 0.31521 Eigenvalues --- 0.32333 0.33332 0.34356 0.34491 0.34995 Eigenvalues --- 0.35024 0.35311 0.35330 0.35389 0.35468 Eigenvalues --- 0.35487 0.35620 0.35640 0.35828 0.35887 Eigenvalues --- 0.36018 0.36129 0.36374 0.39568 0.40298 Eigenvalues --- 0.42244 0.42676 0.42817 0.45945 0.46206 Eigenvalues --- 0.46761 0.47875 0.48180 0.48298 0.49285 Eigenvalues --- 0.50943 0.51030 0.51765 0.52398 0.53017 Eigenvalues --- 0.54503 0.55847 0.56175 0.59055 0.60331 Eigenvalues --- 0.64726 0.67422 1.29514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-9.70911545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.69795748D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74667 R13 2.45454 -0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 0.00000 0.00000 -0.00000 -0.00000 2.60307 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 -0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 0.00000 0.00000 -0.00000 -0.00000 1.79564 A5 1.90722 -0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 -0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 0.00000 0.00000 -0.00000 -0.00000 2.15876 A11 2.12579 0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 -0.00000 0.00000 0.00001 0.00001 1.93215 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95975 -0.00000 0.00000 0.00000 0.00000 1.95975 A19 1.87489 0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 -0.00000 0.00000 -0.00001 -0.00001 2.00471 A24 2.12810 0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 0.00000 0.00000 -0.00000 -0.00000 2.10668 A26 2.03506 -0.00000 0.00000 0.00000 0.00000 2.03506 A27 2.15078 -0.00000 0.00000 -0.00000 -0.00000 2.15078 A28 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A29 2.08161 -0.00000 0.00000 0.00000 0.00000 2.08161 A30 2.10304 0.00000 0.00000 -0.00001 -0.00001 2.10303 A31 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A32 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A33 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A34 2.10896 -0.00000 0.00000 -0.00000 -0.00000 2.10896 A35 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A36 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A37 2.02556 0.00000 0.00000 -0.00000 -0.00000 2.02556 A38 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 A39 2.17560 -0.00000 0.00000 0.00000 0.00000 2.17560 A40 2.14205 -0.00000 0.00000 -0.00000 -0.00000 2.14205 A41 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 A42 2.11906 0.00000 0.00000 0.00000 0.00000 2.11906 A43 2.09840 0.00000 0.00000 -0.00000 -0.00000 2.09840 A44 2.18862 0.00000 0.00000 0.00000 0.00000 2.18862 A45 2.02806 -0.00000 0.00000 -0.00000 -0.00000 2.02805 A46 2.15008 -0.00000 0.00000 0.00000 0.00000 2.15008 A47 1.93212 0.00000 0.00000 -0.00000 -0.00000 1.93211 A48 1.93849 0.00000 0.00000 -0.00000 -0.00000 1.93849 A49 1.98904 0.00000 0.00000 0.00000 0.00000 1.98905 A50 2.19543 -0.00000 0.00000 0.00000 0.00000 2.19543 A51 2.09846 0.00000 0.00000 -0.00000 -0.00000 2.09846 A52 1.93426 -0.00000 0.00000 0.00000 0.00000 1.93426 A53 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A54 2.24818 0.00000 0.00000 0.00000 0.00000 2.24818 A55 1.99302 0.00000 0.00000 0.00000 0.00000 1.99302 A56 2.07723 -0.00000 0.00000 -0.00000 -0.00000 2.07723 A57 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A58 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A59 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A60 2.07396 0.00000 0.00000 -0.00000 -0.00000 2.07396 A61 2.10898 -0.00000 0.00000 -0.00000 -0.00000 2.10898 A62 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A63 2.07323 0.00000 0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A65 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A66 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A68 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 -0.00000 0.00000 -0.00000 -0.00000 2.09607 A70 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A71 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 -0.00000 0.00000 0.00000 0.00000 2.10863 A74 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A75 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A76 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 A77 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.01023 0.00000 0.00000 0.00001 0.00001 0.01023 D2 3.12739 0.00000 0.00000 0.00002 0.00002 3.12741 D3 -0.00897 0.00000 0.00000 -0.00000 -0.00000 -0.00898 D4 3.13823 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-0.00001 -2.56500 D41 2.45231 0.00000 0.00000 -0.00000 -0.00000 2.45231 D42 -0.07057 0.00000 0.00000 -0.00001 -0.00001 -0.07058 D43 0.09847 -0.00000 0.00000 0.00000 0.00000 0.09847 D44 2.66864 0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35732 -0.00000 0.00000 0.00001 0.00001 -2.35731 D46 0.21285 -0.00000 0.00000 0.00001 0.00001 0.21285 D47 -2.86660 -0.00000 0.00000 -0.00002 -0.00002 -2.86662 D48 0.28901 0.00000 0.00000 -0.00002 -0.00002 0.28898 D49 -0.27285 -0.00000 0.00000 -0.00002 -0.00002 -0.27286 D50 2.88275 -0.00000 0.00000 -0.00002 -0.00002 2.88273 D51 2.30172 0.00000 0.00000 -0.00002 -0.00002 2.30170 D52 -0.82586 0.00000 0.00000 -0.00003 -0.00003 -0.82589 D53 0.05896 0.00000 0.00000 0.00003 0.00003 0.05899 D54 3.05693 -0.00000 0.00000 0.00002 0.00002 3.05696 D55 -2.49214 0.00000 0.00000 0.00002 0.00002 -2.49212 D56 0.50583 0.00000 0.00000 0.00002 0.00002 0.50585 D57 1.22439 0.00000 0.00000 0.00002 0.00002 1.22441 D58 -2.06083 0.00000 0.00000 0.00002 0.00002 -2.06081 D59 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0.00000 -0.00006 -0.00006 1.22908 D78 -1.93830 0.00000 0.00000 -0.00004 -0.00004 -1.93834 D79 -2.70130 -0.00000 0.00000 -0.00006 -0.00006 -2.70136 D80 0.41445 0.00000 0.00000 -0.00004 -0.00004 0.41441 D81 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D82 -3.13550 -0.00000 0.00000 -0.00001 -0.00001 -3.13551 D83 -3.14139 0.00000 0.00000 -0.00001 -0.00001 -3.14140 D84 -0.00012 -0.00000 0.00000 -0.00001 -0.00001 -0.00013 D85 -3.12580 -0.00000 0.00000 -0.00008 -0.00008 -3.12588 D86 0.01584 -0.00000 0.00000 -0.00007 -0.00007 0.01577 D87 0.01613 -0.00000 0.00000 -0.00007 -0.00007 0.01605 D88 -3.12541 0.00000 0.00000 -0.00007 -0.00007 -3.12548 D89 -3.14087 0.00000 0.00000 0.00001 0.00001 -3.14086 D90 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D91 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D92 -3.13983 -0.00000 0.00000 -0.00001 -0.00001 -3.13984 D93 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14157 D97 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D99 3.13994 0.00000 0.00000 0.00001 0.00001 3.13995 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00103 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14110 D104 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14138 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D111 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000405 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-3.063685D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704741 5.287743 7.303563 2 9 0 -1.133263 7.890839 3.766082 3 9 0 3.822504 9.715675 3.919539 4 8 0 3.136803 5.682807 4.877112 5 1 0 3.383930 5.429986 3.961579 6 7 0 5.344265 7.383681 0.976058 7 7 0 4.519437 5.987244 2.532704 8 7 0 5.005918 7.108962 3.116865 9 7 0 2.010129 7.549720 8.469479 10 7 0 -0.422510 9.362501 15.450318 11 6 0 4.742551 6.202913 1.250471 12 6 0 5.487685 7.927113 2.170926 13 6 0 4.928915 7.269626 4.559377 14 6 0 3.522451 6.995656 5.054911 15 6 0 2.375977 8.047998 4.911701 16 6 0 1.037575 7.525762 4.551379 17 6 0 0.081529 8.356503 4.102305 18 6 0 0.274709 9.788401 4.207872 19 6 0 1.550789 10.215951 4.186922 20 6 0 2.585880 9.400604 4.372410 21 6 0 3.025096 7.624263 6.286449 22 6 0 2.275278 6.935027 7.356397 23 6 0 1.066936 5.490224 8.883070 24 6 0 1.322278 6.746519 9.352204 25 6 0 0.939923 7.292747 10.667437 26 6 0 0.256986 6.517455 11.611022 27 6 0 -0.095607 7.044610 12.840417 28 6 0 0.233066 8.368258 13.148889 29 6 0 0.915444 9.152559 12.215294 30 6 0 1.263052 8.615061 10.987849 31 6 0 -0.129787 8.918725 14.422325 32 1 0 4.461381 5.483618 0.494747 33 1 0 5.921389 8.890582 2.393942 34 1 0 0.833447 6.470058 4.665925 35 1 0 -0.580821 10.406622 4.473326 36 1 0 3.628542 8.430248 6.690185 37 1 0 0.550449 4.677689 9.371285 38 1 0 -0.004509 5.489259 11.389655 39 1 0 -0.624470 6.436166 13.564732 40 1 0 1.169930 10.178556 12.454794 41 1 0 1.791444 9.216105 10.258821 42 1 0 5.264783 8.271530 4.807233 43 1 0 5.590753 6.540428 5.033429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229163 0.000000 3 F 5.961805 5.283294 0.000000 4 O 2.845091 4.933888 4.201328 0.000000 5 H 3.742828 5.147722 4.308276 0.981422 0.000000 6 N 7.594498 7.071054 4.051917 4.794171 4.071016 7 N 5.583270 6.090805 4.038591 2.738724 1.908297 8 N 5.634096 6.222728 2.973164 2.937001 2.482609 9 N 2.563038 5.667382 5.355186 4.202364 5.167375 10 N 9.354062 11.797980 12.292426 11.747406 12.725753 11 C 6.834160 6.610793 4.506651 4.000183 3.129437 12 C 6.900790 6.810491 3.004901 4.229303 3.723959 13 C 4.674795 6.145341 2.759836 2.414667 2.475604 14 C 3.358194 4.913054 2.962703 1.379822 1.914649 15 C 3.713565 3.694848 2.420325 2.484790 2.961872 16 C 3.609482 2.337200 3.598718 2.812355 3.200863 17 C 4.722304 1.343729 3.984426 4.133240 4.414766 18 C 5.646611 2.403810 3.560236 5.049294 5.359449 19 C 5.833042 3.575945 2.341465 4.851927 5.129975 20 C 5.126762 4.059439 1.354105 3.792130 4.070807 21 C 2.870049 4.869831 3.257626 2.401658 3.216929 22 C 1.744089 5.042032 4.683792 2.908115 3.875441 23 C 1.715412 6.065261 7.077021 4.513218 5.439960 24 C 2.543862 6.208373 6.676890 4.944738 5.919671 25 C 3.990067 7.230803 7.727482 6.398910 7.376420 26 C 4.707695 8.084680 9.060930 7.371264 8.335127 27 C 6.081495 9.172588 10.102883 8.701564 9.672019 28 C 6.769286 9.493779 9.994023 9.168731 10.147317 29 C 6.299595 8.785119 8.808386 8.415613 9.384817 30 C 4.983984 7.643345 7.597575 7.032081 8.000705 31 C 8.199165 10.752628 11.250078 10.594946 11.573449 32 H 7.348293 6.913493 5.481576 4.582500 3.630800 33 H 7.407087 7.256057 2.722782 4.920352 4.568578 34 H 3.018966 2.587717 4.474995 2.443319 2.843029 35 H 6.279885 2.671057 4.491476 6.024798 6.383419 36 H 3.735315 5.613922 3.060461 3.328284 4.062844 37 H 2.445410 6.676639 8.112286 5.281769 6.153006 38 H 4.433768 8.072208 9.397407 7.233155 8.164640 39 H 6.778373 9.919097 11.115777 9.496814 10.454674 40 H 7.123290 9.275347 8.949916 9.027825 9.979249 41 H 4.916615 7.243335 6.675423 6.577004 7.518375 42 H 5.273381 6.493374 2.225696 3.351816 3.510999 43 H 4.671597 6.974393 3.801269 2.604193 2.692956 6 7 8 9 10 6 N 0.000000 7 N 2.248004 0.000000 8 N 2.184721 1.355049 0.000000 9 N 8.203377 6.631987 6.149755 0.000000 10 N 15.705910 14.236571 13.662369 7.611571 0.000000 11 C 1.353357 1.319248 2.091343 7.835439 15.436856 12 C 1.320453 2.198062 1.340251 7.204693 14.605924 13 C 3.609113 2.433019 1.453473 4.887398 12.313832 14 C 4.484039 2.893510 2.443263 3.775365 11.367901 15 C 4.974067 3.807985 3.319611 3.611082 10.982800 16 C 5.599168 4.308764 4.240200 4.037072 11.148648 17 C 6.198080 5.269920 5.174655 4.841757 11.403661 18 C 6.475160 5.939082 5.545631 5.117096 11.272094 19 C 5.720303 5.425059 4.768261 5.065577 11.466751 20 C 4.817870 4.332919 3.561544 4.532464 11.479194 21 C 5.799713 4.359299 3.772990 2.408596 9.944041 22 C 7.094272 5.403939 5.045817 1.298886 8.870302 23 C 9.187032 7.245270 7.168333 2.302649 7.767994 24 C 9.313547 7.569934 7.251207 1.377488 6.861097 25 C 10.645624 8.982824 8.577716 2.458128 5.386656 26 C 11.820881 10.043180 9.749510 3.742776 4.826613 27 C 13.056423 11.343086 10.980763 4.877946 3.505862 28 C 13.239016 11.693827 11.180673 5.071965 2.591308 29 C 12.209169 10.805579 10.182813 4.218834 3.507075 30 C 10.881569 9.433924 8.844759 2.834653 4.828397 31 C 14.598757 13.098548 12.548471 6.472232 1.157322 32 H 2.149741 2.100067 3.132694 8.594985 16.203927 33 H 2.148073 3.227087 2.129524 7.349014 14.523660 34 H 5.898923 4.286054 4.496364 4.125200 11.235960 35 H 7.515031 7.022075 6.627684 5.553751 11.027675 36 H 6.057248 4.903734 4.051120 2.561343 9.696394 37 H 10.039068 8.014611 8.054816 3.345516 7.736198 38 H 11.859225 9.957895 9.806471 4.102645 5.627230 39 H 13.964179 12.180597 11.887466 5.843177 3.487070 40 H 12.529876 11.279812 10.551499 4.847623 3.489265 41 H 10.106929 8.806837 8.110513 2.454874 5.645765 42 H 3.933509 3.308623 2.067829 4.952356 12.116550 43 H 4.151395 2.776212 2.082901 5.064186 12.354554 11 12 13 14 15 11 C 0.000000 12 C 2.091728 0.000000 13 C 3.481590 2.539530 0.000000 14 C 4.073187 3.612081 1.516164 0.000000 15 C 4.733880 4.148397 2.692116 1.562798 0.000000 16 C 5.135443 5.062719 3.899769 2.590206 1.481176 17 C 5.873333 5.756833 4.988724 3.820904 2.452506 18 C 6.446981 5.898192 5.303717 4.366318 2.817748 19 C 5.908855 4.980178 4.497920 3.874423 2.430280 20 C 4.962153 3.929145 3.172670 2.669597 1.471202 21 C 5.507355 4.805580 2.594816 1.469420 1.578239 22 C 6.626142 6.180041 3.870021 2.618387 2.688007 23 C 8.501449 8.398472 6.064278 4.790687 4.901792 24 C 8.810894 8.385414 6.021018 4.834207 4.745755 25 C 10.214057 9.657912 7.295271 6.185318 5.980062 26 C 11.294258 10.884061 8.492254 7.339927 7.191216 27 C 12.587417 12.074354 9.688760 8.585269 8.365408 28 C 12.907228 12.178724 9.850772 8.844013 8.517388 29 C 11.982259 11.103894 8.846833 7.919584 7.529654 30 C 10.617999 9.800966 7.521568 6.551878 6.203203 31 C 14.304302 13.514292 11.206593 10.236478 9.873651 32 H 1.080538 3.135848 4.464262 4.895196 5.516742 33 H 3.149722 1.079865 2.881251 4.052950 4.429334 34 H 5.197863 5.478134 4.174148 2.767364 2.220292 35 H 7.509744 6.948077 6.340768 5.367473 3.807615 36 H 5.982686 4.912562 2.752881 2.177943 2.208629 37 H 9.265401 9.315591 7.003110 5.730344 5.880427 38 H 11.218153 11.004195 8.611683 7.405246 7.360554 39 H 13.435042 13.015383 10.612782 9.482987 9.299227 40 H 12.413953 11.378487 9.215718 8.391870 7.930453 41 H 9.946795 8.985419 6.790888 5.916711 5.504348 42 H 4.147585 2.668038 1.085381 2.173689 2.899325 43 H 3.891546 3.182364 1.092924 2.117916 3.552798 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412363 1.448722 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438096 2.726697 2.349249 1.330643 0.000000 21 C 2.640154 3.737813 4.070455 3.646702 2.647988 22 C 3.122340 4.173996 4.696513 4.618974 3.883262 23 C 4.786212 5.660592 6.399956 6.679851 6.159896 24 C 4.871981 5.629648 6.067503 6.226500 5.782663 25 C 6.121274 6.705921 6.956779 7.135499 6.839561 26 C 7.173881 7.732640 8.093580 8.394645 8.132269 27 C 8.379962 8.837819 9.065669 9.362211 9.189571 28 C 8.676072 9.047861 9.053194 9.244847 9.144837 29 C 7.835623 8.194493 8.058142 8.123375 8.022638 30 C 6.531888 6.990963 6.951376 6.992727 6.791979 31 C 10.036865 10.337483 10.259386 10.453258 10.421509 32 H 5.687624 6.360114 7.060218 6.670734 5.822075 33 H 5.510799 6.108003 5.998451 4.906478 3.911531 34 H 1.081342 2.107539 3.396086 3.843922 3.427137 35 H 3.305246 2.186173 1.088390 2.159200 3.324192 36 H 3.479325 4.391340 4.388013 3.711080 2.720444 37 H 5.619636 6.443268 7.270230 7.651839 7.172005 38 H 7.210778 7.831601 8.374879 8.754424 8.440999 39 H 9.229851 9.681098 9.979821 10.342236 10.178066 40 H 8.337794 8.617922 8.304539 8.276724 8.242273 41 H 6.000040 6.447125 6.264343 6.158373 5.942643 42 H 4.300107 5.231660 5.249855 4.237843 2.939456 43 H 4.683448 5.875089 6.284202 5.526966 4.200811 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889853 2.424516 0.000000 24 C 3.615090 2.219682 1.365124 0.000000 25 C 4.863219 3.588053 2.539525 1.474584 0.000000 26 C 6.102339 4.727548 3.025384 2.507903 1.399226 27 C 7.282121 5.975582 4.407745 3.777153 2.419863 28 C 7.445941 6.306960 5.213025 4.269806 2.795349 29 C 6.475919 5.511396 4.953723 3.761892 2.419786 30 C 5.117581 4.127294 3.772686 2.484007 1.398424 31 C 8.821644 7.723130 6.623452 5.703780 4.229335 32 H 6.339487 7.346283 9.049103 9.481742 10.915917 33 H 5.014348 6.460981 8.788454 8.611981 9.788707 34 H 2.960002 3.087671 4.335771 4.719809 6.058573 35 H 4.902201 5.340541 6.806755 6.389177 7.097598 36 H 1.084787 2.123876 4.473736 3.903862 4.933671 37 H 4.931773 3.482870 1.079503 2.208199 2.944525 38 H 6.307097 4.853334 2.725980 2.737203 2.160121 39 H 8.228263 6.870286 5.066914 4.650972 3.402260 40 H 6.929252 6.142958 5.894767 4.629056 3.402271 41 H 4.453718 3.723101 4.037300 2.672251 2.142747 42 H 2.761021 4.149894 6.478428 6.206913 7.348770 43 H 3.054072 4.067464 6.032212 6.075703 7.344266 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398294 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408415 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929683 13.252110 13.650169 12.783037 11.407911 33 H 11.075728 12.195929 12.177796 11.026653 9.779122 34 H 6.969142 8.247156 8.713455 8.012211 6.689717 35 H 8.171551 9.030325 8.948896 7.984332 7.003468 36 H 6.264248 7.322201 7.297120 6.197537 4.909135 37 H 2.913294 4.249068 5.290683 5.314704 4.315550 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386107 3.865358 3.391147 2.144575 1.082559 42 H 8.628231 9.735048 9.742216 8.635528 7.371016 43 H 8.468432 9.671502 9.894770 8.958847 7.647759 31 32 33 34 35 31 C 0.000000 32 H 15.061747 0.000000 33 H 13.464751 4.164850 0.000000 34 H 10.105006 5.615487 6.075194 0.000000 35 H 10.069750 8.092519 6.992921 4.187336 0.000000 36 H 8.611018 6.910840 4.891498 3.968946 5.151626 37 H 6.630393 9.733337 9.761084 5.043123 7.621709 38 H 4.579740 11.774687 11.296376 6.846364 8.505775 39 H 2.672691 14.056947 13.177973 9.017508 9.920690 40 H 2.673502 13.263440 11.200714 8.633231 8.174410 41 H 4.595033 10.788752 8.889248 6.303890 6.365291 42 H 11.044014 5.197639 2.576495 4.785604 6.232271 43 H 11.248656 4.794994 3.549567 4.771998 7.304074 36 37 38 39 40 36 H 0.000000 37 H 5.544786 0.000000 38 H 6.628235 2.245093 0.000000 39 H 8.326096 4.696560 2.451926 0.000000 40 H 6.506310 6.336507 4.950084 4.296197 0.000000 41 H 4.089947 4.788007 4.288778 4.949116 2.476871 42 H 2.499597 7.481391 8.878894 10.711940 8.881992 43 H 3.188500 6.905900 8.533085 10.555709 9.373170 41 42 43 41 H 0.000000 42 H 6.532697 0.000000 43 H 6.992762 1.775988 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193363 0.0637131 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8015253241 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000025 -0.000033 0.000021 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3435 1154. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2006 1919. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 5 cycles NFock= 5 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 -0.000001028 0.000000440 -0.000000409 2 9 0.000001637 0.000002509 -0.000000285 3 9 0.000001964 0.000000853 0.000000191 4 8 0.000000164 -0.000000144 -0.000000678 5 1 -0.000000808 -0.000000248 -0.000000665 6 7 0.000000344 -0.000000793 0.000001721 7 7 -0.000000099 -0.000000100 -0.000000523 8 7 -0.000001154 -0.000000185 0.000001821 9 7 -0.000000557 -0.000000179 -0.000001125 10 7 -0.000000456 0.000000016 0.000000435 11 6 0.000000063 -0.000000950 -0.000000518 12 6 0.000001747 -0.000000602 -0.000000532 13 6 0.000001643 -0.000001282 0.000000680 14 6 -0.000000756 -0.000000074 0.000000490 15 6 0.000000541 -0.000000840 0.000000481 16 6 0.000000109 0.000001374 -0.000000065 17 6 -0.000000302 0.000000713 -0.000000523 18 6 0.000001262 0.000001330 0.000000585 19 6 0.000001281 0.000000273 0.000000017 20 6 0.000000553 0.000000436 0.000000258 21 6 0.000000736 0.000000104 -0.000000534 22 6 -0.000000192 0.000000238 0.000000010 23 6 -0.000001226 -0.000000215 -0.000000469 24 6 -0.000000853 -0.000000223 0.000000281 25 6 -0.000000713 -0.000000357 -0.000000168 26 6 -0.000001266 0.000000193 -0.000000293 27 6 -0.000000882 -0.000000280 -0.000000611 28 6 -0.000000412 0.000000048 -0.000000041 29 6 0.000000008 -0.000000494 -0.000000407 30 6 0.000000054 0.000000281 0.000000385 31 6 -0.000000399 -0.000000347 -0.000000496 32 1 -0.000000157 -0.000000072 0.000000002 33 1 0.000001032 -0.000000732 0.000000870 34 1 -0.000000268 0.000000985 -0.000000060 35 1 0.000001681 0.000001456 -0.000000106 36 1 0.000000450 -0.000000745 0.000000519 37 1 -0.000001637 0.000000402 -0.000000444 38 1 -0.000001492 0.000000313 -0.000000608 39 1 -0.000001385 0.000000194 -0.000000493 40 1 0.000000368 -0.000000354 0.000000307 41 1 0.000000178 -0.000000416 0.000000175 42 1 0.000000405 -0.000001352 0.000000619 43 1 -0.000000181 -0.000001174 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002509 RMS 0.000000779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002077 RMS 0.000000352 Search for a local minimum. Step number 104 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 DE= 1.63D-10 DEPred=-3.06D-11 R=-5.33D+00 Trust test=-5.33D+00 RLast= 2.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 Eigenvalues --- 0.00156 0.00235 0.00420 0.00454 0.00715 Eigenvalues --- 0.00852 0.01405 0.01532 0.01660 0.01756 Eigenvalues --- 0.01834 0.01936 0.01993 0.02013 0.02049 Eigenvalues --- 0.02119 0.02132 0.02171 0.02181 0.02205 Eigenvalues --- 0.02223 0.02234 0.02268 0.02316 0.02395 Eigenvalues --- 0.02443 0.02535 0.02582 0.02588 0.02734 Eigenvalues --- 0.03476 0.03704 0.03941 0.04830 0.05509 Eigenvalues --- 0.05679 0.05979 0.06441 0.06675 0.07292 Eigenvalues --- 0.07442 0.08159 0.09063 0.10015 0.11806 Eigenvalues --- 0.12887 0.13446 0.15357 0.15635 0.15839 Eigenvalues --- 0.15899 0.15979 0.16001 0.16021 0.16056 Eigenvalues --- 0.16409 0.17090 0.18534 0.20106 0.20753 Eigenvalues --- 0.21942 0.22129 0.22298 0.22819 0.23190 Eigenvalues --- 0.23896 0.24120 0.24222 0.24493 0.24892 Eigenvalues --- 0.24998 0.25652 0.25896 0.26754 0.28293 Eigenvalues --- 0.28767 0.29774 0.30750 0.31304 0.32441 Eigenvalues --- 0.33071 0.33696 0.34374 0.34603 0.35021 Eigenvalues --- 0.35072 0.35292 0.35365 0.35440 0.35474 Eigenvalues --- 0.35519 0.35607 0.35624 0.35836 0.35900 Eigenvalues --- 0.36073 0.36165 0.36586 0.40253 0.40492 Eigenvalues --- 0.42443 0.42766 0.45225 0.45918 0.46186 Eigenvalues --- 0.46925 0.48095 0.48249 0.48801 0.49257 Eigenvalues --- 0.50404 0.51340 0.52170 0.52533 0.53554 Eigenvalues --- 0.54580 0.56251 0.58056 0.60061 0.60554 Eigenvalues --- 0.64770 0.67536 1.23096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-8.14118292D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55658927D-03 Quartic linear search produced a step of -0.90812. Iteration 1 RMS(Cart)= 0.00008237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 -0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 -0.00000 0.00000 1.85462 R6 2.60749 0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74667 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60307 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 -0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 -0.00000 0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00001 0.00001 2.95327 R22 2.77680 -0.00000 -0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 -0.00000 -0.00000 -0.00000 2.79901 R24 2.78017 0.00000 0.00000 -0.00000 0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 -0.00000 -0.00000 -0.00000 2.73768 R29 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 -0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 -0.00000 0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 -0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 -0.00000 -0.00000 0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 0.00000 -0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79564 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 -0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 0.00000 0.00000 -0.00000 0.00000 1.95535 A9 1.99863 -0.00000 -0.00000 -0.00000 -0.00000 1.99862 A10 2.15876 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 0.00000 -0.00000 -0.00000 -0.00000 2.14510 A15 1.93215 -0.00000 -0.00001 -0.00000 -0.00001 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 -0.00000 0.00000 1.90143 A18 1.95975 0.00000 -0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 0.00000 -0.00000 0.00000 1.90651 A21 1.97043 -0.00000 -0.00000 -0.00000 -0.00001 1.97043 A22 2.00848 -0.00000 0.00000 -0.00000 0.00000 2.00848 A23 2.00471 0.00000 0.00001 0.00000 0.00001 2.00472 A24 2.12810 0.00000 -0.00000 0.00000 0.00000 2.12810 A25 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 A26 2.03506 -0.00000 -0.00000 -0.00000 -0.00001 2.03505 A27 2.15078 0.00000 0.00000 -0.00000 0.00000 2.15078 A28 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A29 2.08161 0.00000 -0.00000 -0.00000 -0.00001 2.08160 A30 2.10303 0.00000 0.00001 0.00000 0.00001 2.10304 A31 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A32 2.08177 -0.00000 -0.00000 0.00000 -0.00000 2.08177 A33 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A34 2.10896 0.00000 0.00000 -0.00000 0.00000 2.10896 A35 2.07294 -0.00000 -0.00000 0.00000 0.00000 2.07294 A36 2.08495 -0.00000 -0.00000 -0.00000 -0.00000 2.08495 A37 2.02556 0.00000 0.00000 0.00000 0.00000 2.02557 A38 2.06505 -0.00000 -0.00000 -0.00000 -0.00000 2.06505 A39 2.17560 0.00000 -0.00000 -0.00000 -0.00000 2.17560 A40 2.14205 0.00000 0.00000 -0.00000 -0.00000 2.14205 A41 2.05648 0.00000 0.00000 -0.00000 0.00000 2.05648 A42 2.11906 -0.00000 -0.00000 -0.00000 -0.00000 2.11905 A43 2.09840 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0.00000 2.10898 A62 2.10098 -0.00000 -0.00000 0.00000 -0.00000 2.10098 A63 2.07323 -0.00000 0.00000 0.00000 0.00000 2.07323 A64 2.09079 -0.00000 -0.00000 0.00000 0.00000 2.09079 A65 2.09948 0.00000 0.00000 -0.00000 0.00000 2.09948 A66 2.09291 -0.00000 -0.00000 0.00000 -0.00000 2.09291 A67 2.09294 -0.00000 -0.00000 0.00000 -0.00000 2.09294 A68 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A69 2.09607 0.00000 0.00000 0.00000 0.00000 2.09607 A70 2.09108 0.00000 0.00000 0.00000 0.00000 2.09108 A71 2.09250 -0.00000 -0.00000 0.00000 -0.00000 2.09250 A72 2.09961 0.00000 0.00000 -0.00000 0.00000 2.09961 A73 2.10863 -0.00000 -0.00000 -0.00000 -0.00000 2.10863 A74 2.07541 -0.00000 -0.00000 0.00000 -0.00000 2.07541 A75 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A76 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A77 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.01023 -0.00000 -0.00001 -0.00000 -0.00001 0.01023 D2 3.12741 -0.00000 -0.00002 0.00000 -0.00001 3.12739 D3 -0.00898 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D40 -2.56500 0.00000 0.00001 0.00001 0.00002 -2.56498 D41 2.45231 -0.00000 0.00000 -0.00000 0.00000 2.45231 D42 -0.07058 -0.00000 0.00001 0.00000 0.00001 -0.07057 D43 0.09847 0.00000 -0.00000 -0.00000 -0.00000 0.09847 D44 2.66864 -0.00000 -0.00000 0.00000 -0.00000 2.66864 D45 -2.35731 0.00000 -0.00001 -0.00000 -0.00001 -2.35732 D46 0.21285 0.00000 -0.00001 -0.00000 -0.00001 0.21285 D47 -2.86662 -0.00000 0.00002 0.00001 0.00003 -2.86658 D48 0.28898 -0.00000 0.00002 0.00001 0.00003 0.28902 D49 -0.27286 0.00000 0.00002 0.00001 0.00002 -0.27284 D50 2.88273 0.00000 0.00002 0.00001 0.00003 2.88276 D51 2.30170 0.00000 0.00002 0.00002 0.00004 2.30174 D52 -0.82589 0.00000 0.00002 0.00002 0.00004 -0.82585 D53 0.05899 -0.00000 -0.00002 -0.00002 -0.00004 0.05895 D54 3.05696 -0.00000 -0.00002 -0.00002 -0.00004 3.05692 D55 -2.49212 -0.00000 -0.00002 -0.00001 -0.00003 -2.49215 D56 0.50585 -0.00000 -0.00002 -0.00001 -0.00003 0.50582 D57 1.22441 0.00000 -0.00002 -0.00002 -0.00004 1.22437 D58 -2.06081 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-0.00000 -0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D96 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D98 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D99 3.13995 -0.00000 -0.00001 -0.00000 -0.00001 3.13994 D100 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D105 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00026 D106 3.14150 -0.00000 -0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D110 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000451 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-1.290511D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704809 5.287711 7.303590 2 9 0 -1.133235 7.890901 3.766132 3 9 0 3.822571 9.715671 3.919591 4 8 0 3.136788 5.682798 4.877093 5 1 0 3.383883 5.429998 3.961545 6 7 0 5.344211 7.383692 0.976038 7 7 0 4.519352 5.987262 2.532667 8 7 0 5.005889 7.108947 3.116845 9 7 0 2.010137 7.549710 8.469479 10 7 0 -0.422606 9.362527 15.450273 11 6 0 4.742452 6.202944 1.250435 12 6 0 5.487678 7.927095 2.170912 13 6 0 4.928930 7.269576 4.559362 14 6 0 3.522466 6.995633 5.054914 15 6 0 2.376011 8.048007 4.911735 16 6 0 1.037597 7.525796 4.551429 17 6 0 0.081565 8.356546 4.102344 18 6 0 0.274771 9.788441 4.207895 19 6 0 1.550858 10.215973 4.186939 20 6 0 2.585935 9.400611 4.372444 21 6 0 3.025142 7.624238 6.286464 22 6 0 2.275314 6.935008 7.356410 23 6 0 1.066988 5.490198 8.883090 24 6 0 1.322297 6.746505 9.352209 25 6 0 0.939920 7.292741 10.667432 26 6 0 0.257076 6.517417 11.611059 27 6 0 -0.095540 7.044579 12.840443 28 6 0 0.233014 8.368270 13.148863 29 6 0 0.915297 9.152604 12.215228 30 6 0 1.262932 8.615097 10.987793 31 6 0 -0.129865 8.918745 14.422288 32 1 0 4.461237 5.483675 0.494701 33 1 0 5.921423 8.890542 2.393941 34 1 0 0.833446 6.470099 4.666000 35 1 0 -0.580750 10.406679 4.473337 36 1 0 3.628616 8.430201 6.690203 37 1 0 0.550507 4.677662 9.371310 38 1 0 -0.004320 5.489186 11.389735 39 1 0 -0.624327 6.436110 13.564791 40 1 0 1.169691 10.178632 12.454688 41 1 0 1.791252 9.216166 10.258734 42 1 0 5.264833 8.271462 4.807239 43 1 0 5.590754 6.540343 5.033378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229216 0.000000 3 F 5.961811 5.283308 0.000000 4 O 2.845091 4.933867 4.201331 0.000000 5 H 3.742833 5.147677 4.308272 0.981423 0.000000 6 N 7.594492 7.071011 4.051916 4.794162 4.071003 7 N 5.583254 6.090732 4.038576 2.738706 1.908278 8 N 5.634081 6.222690 2.973155 2.936991 2.482599 9 N 2.563038 5.667334 5.355164 4.202373 5.167381 10 N 9.354062 11.797874 12.292391 11.747418 12.725762 11 C 6.834150 6.610721 4.506643 4.000170 3.129421 12 C 6.900785 6.810472 3.004907 4.229299 3.723952 13 C 4.674775 6.145331 2.759841 2.414661 2.475601 14 C 3.358186 4.913045 2.962706 1.379821 1.914647 15 C 3.713585 3.694847 2.420328 2.484793 2.961864 16 C 3.609513 2.337200 3.598730 2.812348 3.200842 17 C 4.722356 1.343727 3.984438 4.133226 4.414727 18 C 5.646671 2.403808 3.560239 5.049284 5.359411 19 C 5.833093 3.575946 2.341465 4.851924 5.129945 20 C 5.126787 4.059441 1.354108 3.792129 4.070789 21 C 2.870049 4.869834 3.257618 2.401662 3.216929 22 C 1.744090 5.042026 4.683783 2.908123 3.875446 23 C 1.715412 6.065279 7.077018 4.513223 5.439966 24 C 2.543863 6.208344 6.676875 4.944746 5.919678 25 C 3.990067 7.230748 7.727460 6.398920 7.376428 26 C 4.707695 8.084696 9.060920 7.371270 8.335134 27 C 6.081495 9.172579 10.102868 8.701571 9.672026 28 C 6.769286 9.493690 9.993992 9.168743 10.147326 29 C 6.299596 8.784964 8.808341 8.415628 9.384827 30 C 4.983984 7.643197 7.597533 7.032096 8.000715 31 C 8.199164 10.752529 11.250044 10.594957 11.573457 32 H 7.348283 6.913400 5.481565 4.582485 3.630782 33 H 7.407083 7.256059 2.722798 4.920352 4.568573 34 H 3.018973 2.587716 4.475012 2.443315 2.843025 35 H 6.279963 2.671052 4.491476 6.024795 6.383384 36 H 3.735307 5.613935 3.060449 3.328287 4.062843 37 H 2.445412 6.676669 8.112286 5.281774 6.153014 38 H 4.433768 8.072298 9.397411 7.233156 8.164645 39 H 6.778373 9.919130 11.115769 9.496819 10.454680 40 H 7.123290 9.275138 8.949859 9.027842 9.979260 41 H 4.916615 7.243123 6.675365 6.577022 7.518386 42 H 5.273358 6.493382 2.225709 3.351812 3.510996 43 H 4.671565 6.974378 3.801277 2.604181 2.692949 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203370 6.631978 6.149756 0.000000 10 N 15.705906 14.236569 13.662381 7.611572 0.000000 11 C 1.353357 1.319247 2.091346 7.835428 15.436846 12 C 1.320452 2.198062 1.340252 7.204697 14.605936 13 C 3.609113 2.433017 1.453472 4.887417 12.313868 14 C 4.484036 2.893497 2.443256 3.775367 11.367905 15 C 4.974057 3.807958 3.319597 3.611054 10.982760 16 C 5.599156 4.308724 4.240181 4.037019 11.148569 17 C 6.198039 5.269853 5.174619 4.841719 11.403582 18 C 6.475102 5.939008 5.545589 5.117080 11.272036 19 C 5.720248 5.424995 4.768223 5.065574 11.466718 20 C 4.817845 4.332878 3.561521 4.532447 11.479158 21 C 5.799704 4.359282 3.772979 2.408598 9.944045 22 C 7.094265 5.403926 5.045811 1.298885 8.870302 23 C 9.187025 7.245257 7.168325 2.302650 7.767993 24 C 9.313542 7.569925 7.251206 1.377489 6.861096 25 C 10.645619 8.982818 8.577719 2.458129 5.386656 26 C 11.820874 10.043169 9.749503 3.742777 4.826613 27 C 13.056417 11.343077 10.980760 4.877947 3.505862 28 C 13.239011 11.693823 11.180681 5.071966 2.591308 29 C 12.209165 10.805580 10.182831 4.218835 3.507075 30 C 10.881565 9.433925 8.844775 2.834655 4.828397 31 C 14.598752 13.098545 12.548481 6.472233 1.157322 32 H 2.149742 2.100067 3.132697 8.594968 16.203905 33 H 2.148074 3.227087 2.129524 7.349024 14.523681 34 H 5.898939 4.286040 4.496364 4.125120 11.235852 35 H 7.514966 7.022000 6.627642 5.553747 11.027619 36 H 6.057239 4.903720 4.051109 2.561359 9.696415 37 H 10.039064 8.014600 8.054807 3.345516 7.736194 38 H 11.859217 9.957878 9.806454 4.102645 5.627229 39 H 13.964172 12.180585 11.887457 5.843177 3.487070 40 H 12.529873 11.279818 10.551526 4.847625 3.489265 41 H 10.106925 8.806841 8.110539 2.454876 5.645765 42 H 3.933515 3.308623 2.067831 4.952371 12.116583 43 H 4.151389 2.776212 2.082901 5.064231 12.354632 11 12 13 14 15 11 C 0.000000 12 C 2.091731 0.000000 13 C 3.481591 2.539532 0.000000 14 C 4.073179 3.612084 1.516165 0.000000 15 C 4.733859 4.148398 2.692121 1.562802 0.000000 16 C 5.135411 5.062719 3.899767 2.590202 1.481174 17 C 5.873267 5.756815 4.988719 3.820900 2.452507 18 C 6.446901 5.898162 5.303716 4.366319 2.817749 19 C 5.908784 4.980149 4.497924 3.874430 2.430284 20 C 4.962115 3.929136 3.172676 2.669602 1.471203 21 C 5.507342 4.805578 2.594817 1.469418 1.578237 22 C 6.626131 6.180041 3.870024 2.618386 2.688000 23 C 8.501439 8.398470 6.064273 4.790682 4.901795 24 C 8.810884 8.385418 6.021029 4.834207 4.745739 25 C 10.214047 9.657918 7.295291 6.185320 5.980037 26 C 11.294247 10.884060 8.492255 7.339925 7.191213 27 C 12.587407 12.074356 9.688768 8.585268 8.365396 28 C 12.907218 12.178734 9.850801 8.844017 8.517352 29 C 11.982249 11.103910 8.846882 7.919592 7.529597 30 C 10.617989 9.800981 7.521615 6.551886 6.203146 31 C 14.304292 13.514303 11.206626 10.236482 9.873612 32 H 1.080538 3.135851 4.464263 4.895186 5.516715 33 H 3.149725 1.079865 2.881254 4.052956 4.429345 34 H 5.197863 5.478155 4.174149 2.767358 2.220290 35 H 7.509658 6.948044 6.340771 5.367480 3.807618 36 H 5.982674 4.912558 2.752881 2.177940 2.208629 37 H 9.265393 9.315590 7.003103 5.730341 5.880434 38 H 11.218142 11.004188 8.611663 7.405239 7.360573 39 H 13.435031 13.015381 10.612780 9.482983 9.299228 40 H 12.413944 11.378510 9.215783 8.391882 7.930379 41 H 9.946786 8.985441 6.790956 5.916723 5.504266 42 H 4.147590 2.668046 1.085380 2.173690 2.899336 43 H 3.891544 3.182360 1.092924 2.117916 3.552805 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412360 1.448720 0.000000 19 C 2.762851 2.371381 1.345965 0.000000 20 C 2.438097 2.726700 2.349248 1.330643 0.000000 21 C 2.640147 3.737821 4.070474 3.646726 2.647995 22 C 3.122321 4.173997 4.696530 4.618995 3.883264 23 C 4.786210 5.660613 6.399995 6.679888 6.159907 24 C 4.871944 5.629630 6.067508 6.226513 5.782657 25 C 6.121222 6.705881 6.956763 7.135498 6.839544 26 C 7.173870 7.732658 8.093624 8.394686 8.132278 27 C 8.379936 8.837817 9.065693 9.362238 9.189571 28 C 8.676001 9.047794 9.053150 9.244826 9.144807 29 C 7.835513 8.194370 8.058035 8.123306 8.022580 30 C 6.531779 6.990843 6.951274 6.992662 6.791923 31 C 10.036789 10.337409 10.259333 10.453229 10.421474 32 H 5.687583 6.360031 7.060121 6.670649 5.822030 33 H 5.510812 6.108006 5.998444 4.906470 3.911538 34 H 1.081342 2.107539 3.396082 3.843924 3.427141 35 H 3.305243 2.186170 1.088390 2.159200 3.324190 36 H 3.479323 4.391357 4.388046 3.711117 2.720457 37 H 5.619642 6.443299 7.270278 7.651882 7.172020 38 H 7.210811 7.831679 8.374981 8.754505 8.441033 39 H 9.229849 9.681130 9.979880 10.342288 10.178080 40 H 8.337655 8.617753 8.304379 8.276615 8.242192 41 H 5.999890 6.446947 6.264173 6.158255 5.942555 42 H 4.300115 5.231672 5.249872 4.237866 2.939477 43 H 4.683442 5.875082 6.284205 5.526977 4.200822 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282123 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306960 5.213025 4.269805 2.795349 29 C 6.475923 5.511396 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723130 6.623451 5.703779 4.229334 32 H 6.339471 7.346269 9.049090 9.481726 10.915899 33 H 5.014350 6.460985 8.788455 8.611989 9.788719 34 H 2.959979 3.087625 4.335735 4.719739 6.058488 35 H 4.902230 5.340572 6.806815 6.389198 7.097595 36 H 1.084787 2.123879 4.473736 3.903872 4.933686 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307096 4.853333 2.725981 2.737202 2.160120 39 H 8.228264 6.870285 5.066915 4.650972 3.402260 40 H 6.929258 6.142959 5.894767 4.629056 3.402271 41 H 4.453723 3.723102 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478418 6.206919 7.348785 43 H 3.054082 4.067479 6.032209 6.075733 7.344313 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398294 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717406 2.452735 1.433986 2.453196 3.718580 32 H 11.929669 13.252093 13.650149 12.783014 11.407889 33 H 11.075731 12.195935 12.177813 11.026679 9.779147 34 H 6.969095 8.247095 8.713354 8.012077 6.689585 35 H 8.171620 9.030371 8.948858 7.984217 7.003361 36 H 6.264252 7.322209 7.297139 6.197569 4.909168 37 H 2.913292 4.249065 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386107 3.865358 3.391147 2.144575 1.082559 42 H 8.628226 9.735051 9.742242 8.635576 7.371062 43 H 8.468444 9.671529 9.894837 8.958949 7.647857 31 32 33 34 35 31 C 0.000000 32 H 15.061726 0.000000 33 H 13.464769 4.164853 0.000000 34 H 10.104900 5.615481 6.075221 0.000000 35 H 10.069700 8.092412 6.992912 4.187330 0.000000 36 H 8.611039 6.910826 4.891498 3.968926 5.151671 37 H 6.630389 9.733327 9.761085 5.043097 7.621779 38 H 4.579739 11.774676 11.296370 6.846361 8.505913 39 H 2.672690 14.056932 13.177974 9.017469 9.920779 40 H 2.673502 13.263415 11.200748 8.633073 8.174228 41 H 4.595033 10.788727 8.889281 6.303726 6.365103 42 H 11.044044 5.197644 2.576505 4.785609 6.232293 43 H 11.248729 4.794991 3.549564 4.771989 7.304085 36 37 38 39 40 36 H 0.000000 37 H 5.544785 0.000000 38 H 6.628227 2.245093 0.000000 39 H 8.326097 4.696558 2.451927 0.000000 40 H 6.506351 6.336504 4.950084 4.296197 0.000000 41 H 4.089995 4.788004 4.288778 4.949116 2.476871 42 H 2.499592 7.481378 8.878868 10.711931 8.882059 43 H 3.188514 6.905891 8.533057 10.555715 9.373302 41 42 43 41 H 0.000000 42 H 6.532766 0.000000 43 H 6.992896 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193393 0.0637134 0.0615755 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8034629242 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000045 -0.000030 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. B after Tr= -0.000007 0.000026 -0.000016 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1773 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2343 1823. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000000861 0.000000425 -0.000000397 2 9 0.000000216 0.000001850 -0.000000511 3 9 0.000000847 -0.000000494 0.000000805 4 8 -0.000000656 -0.000000311 0.000000421 5 1 -0.000000628 -0.000000386 -0.000000581 6 7 0.000000844 -0.000000605 0.000000420 7 7 -0.000000426 -0.000000686 0.000000318 8 7 0.000000281 -0.000000831 -0.000000292 9 7 -0.000000110 -0.000000285 0.000000016 10 7 -0.000000271 -0.000000360 -0.000000459 11 6 0.000000671 0.000000575 0.000000179 12 6 0.000000645 -0.000000914 0.000000240 13 6 -0.000000006 -0.000000768 0.000000761 14 6 -0.000000306 -0.000000026 0.000000046 15 6 0.000000833 0.000000031 -0.000000051 16 6 -0.000000191 0.000000904 -0.000000280 17 6 0.000001525 0.000001325 0.000000230 18 6 0.000001000 0.000001359 -0.000000287 19 6 0.000001193 0.000000671 0.000000734 20 6 0.000002224 0.000000229 0.000000001 21 6 -0.000000047 -0.000000213 0.000000308 22 6 -0.000000242 -0.000000216 -0.000000325 23 6 -0.000001260 0.000000059 -0.000000270 24 6 -0.000000767 0.000000117 -0.000000318 25 6 -0.000000669 0.000000002 -0.000000236 26 6 -0.000001085 0.000000055 -0.000000310 27 6 -0.000000985 -0.000000039 -0.000000490 28 6 -0.000000494 -0.000000165 -0.000000185 29 6 -0.000000026 -0.000000284 -0.000000057 30 6 -0.000000121 -0.000000208 -0.000000034 31 6 -0.000000530 0.000000119 0.000000494 32 1 -0.000000080 0.000000070 0.000000104 33 1 0.000001144 -0.000001057 0.000000615 34 1 -0.000000161 0.000001078 -0.000000458 35 1 0.000001621 0.000001596 0.000000104 36 1 0.000000293 -0.000000644 0.000000355 37 1 -0.000001618 0.000000293 -0.000000666 38 1 -0.000001462 0.000000242 -0.000000589 39 1 -0.000001346 0.000000142 -0.000000487 40 1 0.000000345 -0.000000348 0.000000242 41 1 0.000000201 -0.000000334 0.000000209 42 1 0.000000619 -0.000000827 0.000000359 43 1 -0.000000155 -0.000001139 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002224 RMS 0.000000673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000841 RMS 0.000000192 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 29 30 33 63 66 73 88 104 105 DE= -1.35D-10 DEPred=-1.29D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00067 0.00207 0.00236 0.00357 0.00764 Eigenvalues --- 0.00950 0.01314 0.01496 0.01645 0.01823 Eigenvalues --- 0.01848 0.01958 0.01991 0.02009 0.02054 Eigenvalues --- 0.02118 0.02132 0.02170 0.02183 0.02207 Eigenvalues --- 0.02221 0.02234 0.02264 0.02299 0.02362 Eigenvalues --- 0.02429 0.02519 0.02573 0.02584 0.02743 Eigenvalues --- 0.03018 0.03612 0.03898 0.04614 0.05483 Eigenvalues --- 0.05629 0.05833 0.06372 0.06676 0.07459 Eigenvalues --- 0.07873 0.08269 0.09240 0.10062 0.11193 Eigenvalues --- 0.12953 0.13685 0.15225 0.15671 0.15782 Eigenvalues --- 0.15915 0.15983 0.16000 0.16016 0.16056 Eigenvalues --- 0.16340 0.17145 0.18570 0.20434 0.20807 Eigenvalues --- 0.21922 0.22121 0.22263 0.22762 0.23220 Eigenvalues --- 0.23908 0.24101 0.24202 0.24547 0.24926 Eigenvalues --- 0.25009 0.25629 0.25910 0.26704 0.28262 Eigenvalues --- 0.29184 0.29831 0.30498 0.31662 0.32195 Eigenvalues --- 0.33032 0.33806 0.34364 0.34756 0.35048 Eigenvalues --- 0.35103 0.35284 0.35354 0.35456 0.35478 Eigenvalues --- 0.35514 0.35620 0.35688 0.35855 0.35980 Eigenvalues --- 0.36067 0.36315 0.36477 0.40077 0.41442 Eigenvalues --- 0.42432 0.42777 0.45678 0.45938 0.46202 Eigenvalues --- 0.47020 0.47464 0.48308 0.48801 0.49025 Eigenvalues --- 0.50343 0.51294 0.51684 0.52315 0.53879 Eigenvalues --- 0.54661 0.56211 0.58935 0.60128 0.64741 Eigenvalues --- 0.66108 0.67695 1.26471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.96653983D-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= 6.67903801D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00027119 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 0.00000 0.00000 3.29586 R2 3.24166 0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00001 -0.00001 2.53927 R4 2.55889 -0.00000 0.00000 0.00001 0.00001 2.55890 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56068 R10 2.49302 0.00000 0.00000 -0.00000 -0.00000 2.49301 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45453 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95327 -0.00000 0.00000 0.00001 0.00001 2.95328 R22 2.77680 -0.00000 0.00000 -0.00001 -0.00001 2.77679 R23 2.79901 0.00000 0.00000 -0.00000 -0.00000 2.79901 R24 2.78017 -0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98243 R26 2.53943 -0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73768 0.00000 0.00000 -0.00000 -0.00000 2.73768 R29 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54351 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 -0.00000 -0.00000 1.55304 A2 1.87018 0.00000 0.00000 -0.00000 -0.00000 1.87017 A3 1.79659 -0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28107 -0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99862 0.00000 0.00000 -0.00000 -0.00000 1.99862 A10 2.15877 -0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 0.00000 0.00000 2.12580 A12 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 -0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 -0.00001 -0.00001 1.93213 A16 1.88839 -0.00000 0.00000 0.00001 0.00001 1.88840 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90144 A18 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A19 1.87489 -0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90652 A21 1.97043 0.00000 0.00000 -0.00001 -0.00001 1.97042 A22 2.00848 0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 -0.00000 0.00000 0.00002 0.00002 2.00474 A24 2.12810 -0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A26 2.03505 0.00000 0.00000 -0.00001 -0.00001 2.03504 A27 2.15078 -0.00000 0.00000 0.00000 0.00000 2.15078 A28 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A29 2.08160 0.00000 0.00000 -0.00001 -0.00001 2.08159 A30 2.10304 -0.00000 0.00000 0.00002 0.00002 2.10306 A31 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A32 2.08177 0.00000 0.00000 -0.00000 -0.00000 2.08177 A33 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A34 2.10896 -0.00000 0.00000 0.00000 0.00000 2.10896 A35 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07294 A36 2.08495 0.00000 0.00000 -0.00000 -0.00000 2.08495 A37 2.02557 -0.00000 0.00000 0.00001 0.00001 2.02557 A38 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06504 A39 2.17560 0.00000 0.00000 -0.00000 -0.00000 2.17560 A40 2.14205 0.00000 0.00000 -0.00001 -0.00001 2.14204 A41 2.05648 -0.00000 0.00000 0.00000 0.00000 2.05648 A42 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11905 A43 2.09841 -0.00000 0.00000 0.00001 0.00001 2.09841 A44 2.18862 -0.00000 0.00000 -0.00000 -0.00000 2.18862 A45 2.02805 0.00000 0.00000 -0.00000 -0.00000 2.02805 A46 2.15007 0.00000 0.00000 -0.00002 -0.00002 2.15006 A47 1.93212 -0.00000 0.00000 0.00001 0.00001 1.93212 A48 1.93849 -0.00000 0.00000 0.00001 0.00001 1.93850 A49 1.98905 -0.00000 0.00000 0.00000 0.00000 1.98905 A50 2.19543 -0.00000 0.00000 -0.00001 -0.00001 2.19542 A51 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A52 1.93426 -0.00000 0.00000 0.00000 0.00000 1.93426 A53 2.10073 0.00000 0.00000 0.00000 0.00000 2.10074 A54 2.24818 0.00000 0.00000 -0.00001 -0.00001 2.24817 A55 1.99302 0.00000 0.00000 -0.00000 -0.00000 1.99301 A56 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A57 2.21294 -0.00000 0.00000 0.00000 0.00000 2.21294 A58 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A59 2.08830 -0.00000 0.00000 0.00000 0.00000 2.08830 A60 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A61 2.10898 0.00000 0.00000 0.00000 0.00000 2.10898 A62 2.10098 -0.00000 0.00000 -0.00000 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0.00000 -0.00003 -0.00003 3.13820 D5 -0.81038 -0.00000 0.00000 -0.00004 -0.00004 -0.81043 D6 1.74228 -0.00000 0.00000 -0.00006 -0.00006 1.74222 D7 2.96362 0.00000 0.00000 -0.00006 -0.00006 2.96356 D8 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D9 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D10 0.00822 0.00000 0.00000 -0.00001 -0.00001 0.00821 D11 -3.12906 -0.00000 0.00000 0.00001 0.00001 -3.12905 D12 0.00038 0.00000 0.00000 -0.00001 -0.00001 0.00038 D13 3.12704 0.00000 0.00000 0.00003 0.00003 3.12707 D14 0.00509 -0.00000 0.00000 0.00000 0.00000 0.00510 D15 -3.13706 0.00000 0.00000 0.00000 0.00000 -3.13706 D16 -0.00572 -0.00000 0.00000 0.00001 0.00001 -0.00571 D17 3.13175 0.00000 0.00000 -0.00001 -0.00001 3.13175 D18 -3.13026 -0.00000 0.00000 -0.00003 -0.00003 -3.13029 D19 0.00722 -0.00000 0.00000 -0.00005 -0.00005 0.00717 D20 -0.87587 0.00000 0.00000 0.00003 0.00003 -0.87584 D21 -3.03021 -0.00000 0.00000 0.00003 0.00003 -3.03017 D22 1.18212 0.00000 0.00000 0.00002 0.00002 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0.00000 0.00001 0.00001 2.45232 D42 -0.07057 -0.00000 0.00000 0.00002 0.00002 -0.07055 D43 0.09847 0.00000 0.00000 -0.00001 -0.00001 0.09846 D44 2.66864 0.00000 0.00000 -0.00000 -0.00000 2.66863 D45 -2.35732 0.00000 0.00000 -0.00002 -0.00002 -2.35734 D46 0.21285 0.00000 0.00000 -0.00001 -0.00001 0.21283 D47 -2.86658 0.00000 0.00000 0.00004 0.00004 -2.86654 D48 0.28902 -0.00000 0.00000 0.00005 0.00005 0.28907 D49 -0.27284 -0.00000 0.00000 0.00003 0.00003 -0.27281 D50 2.88276 -0.00000 0.00000 0.00004 0.00004 2.88280 D51 2.30174 -0.00000 0.00000 0.00005 0.00005 2.30179 D52 -0.82585 -0.00000 0.00000 0.00006 0.00006 -0.82579 D53 0.05895 0.00000 0.00000 -0.00006 -0.00006 0.05889 D54 3.05692 0.00000 0.00000 -0.00005 -0.00005 3.05686 D55 -2.49215 -0.00000 0.00000 -0.00004 -0.00004 -2.49219 D56 0.50582 0.00000 0.00000 -0.00004 -0.00004 0.50578 D57 1.22437 -0.00000 0.00000 -0.00005 -0.00005 1.22432 D58 -2.06084 -0.00000 0.00000 -0.00005 -0.00005 -2.06089 D59 -0.20590 0.00000 0.00000 -0.00001 -0.00001 -0.20591 D60 -2.56108 0.00000 0.00000 -0.00001 -0.00001 -2.56110 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 0.00000 0.00000 0.00001 0.00001 -0.03896 D63 3.13520 -0.00000 0.00000 -0.00001 -0.00001 3.13519 D64 -0.20196 -0.00000 0.00000 -0.00002 -0.00002 -0.20198 D65 -0.02055 -0.00000 0.00000 -0.00001 -0.00001 -0.02056 D66 2.92548 -0.00000 0.00000 -0.00002 -0.00002 2.92545 D67 -2.83982 -0.00000 0.00000 -0.00000 -0.00000 -2.83983 D68 0.48938 0.00000 0.00000 -0.00002 -0.00002 0.48936 D69 0.49329 -0.00000 0.00000 0.00001 0.00001 0.49330 D70 -2.46069 0.00000 0.00000 -0.00001 -0.00001 -2.46070 D71 -0.26551 0.00000 0.00000 -0.00001 -0.00001 -0.26552 D72 2.67514 0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74839 -0.00000 0.00000 0.00003 0.00003 2.74842 D74 -0.24434 -0.00000 0.00000 0.00003 0.00003 -0.24431 D75 -0.10659 0.00000 0.00000 0.00015 0.00015 -0.10644 D76 3.00917 -0.00000 0.00000 0.00012 0.00012 3.00929 D77 1.22914 0.00000 0.00000 0.00015 0.00015 1.22929 D78 -1.93828 0.00000 0.00000 0.00012 0.00012 -1.93816 D79 -2.70130 0.00000 0.00000 0.00015 0.00015 -2.70115 D80 0.41446 0.00000 0.00000 0.00012 0.00012 0.41458 D81 0.00641 -0.00000 0.00000 0.00001 0.00001 0.00642 D82 -3.13551 0.00000 0.00000 -0.00000 -0.00000 -3.13551 D83 -3.14139 -0.00000 0.00000 0.00004 0.00004 -3.14135 D84 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00009 D85 -3.12580 0.00000 0.00000 0.00035 0.00035 -3.12545 D86 0.01585 0.00000 0.00000 0.00034 0.00034 0.01619 D87 0.01614 0.00000 0.00000 0.00036 0.00036 0.01649 D88 -3.12540 0.00000 0.00000 0.00035 0.00035 -3.12505 D89 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D90 0.00181 -0.00000 0.00000 0.00003 0.00003 0.00185 D91 0.00068 -0.00000 0.00000 0.00001 0.00001 0.00069 D92 -3.13983 0.00000 0.00000 0.00004 0.00004 -3.13979 D93 3.14124 0.00000 0.00000 -0.00001 -0.00001 3.14123 D94 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D95 -0.00030 -0.00000 0.00000 -0.00001 -0.00001 -0.00032 D96 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00003 -0.00003 3.13991 D100 -0.00104 -0.00000 0.00000 -0.00002 -0.00002 -0.00106 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14101 D103 3.14109 -0.00000 0.00000 -0.00001 -0.00001 3.14108 D104 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D109 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00015 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001571 0.000006 NO RMS Displacement 0.000271 0.000004 NO Predicted change in Energy=-2.810180D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704913 5.287646 7.303630 2 9 0 -1.133179 7.891157 3.766251 3 9 0 3.822752 9.715643 3.919687 4 8 0 3.136714 5.682773 4.877040 5 1 0 3.383731 5.430019 3.961458 6 7 0 5.344147 7.383669 0.976001 7 7 0 4.519147 5.987276 2.532585 8 7 0 5.005831 7.108878 3.116802 9 7 0 2.010140 7.549684 8.469471 10 7 0 -0.422813 9.362575 15.450176 11 6 0 4.742248 6.202982 1.250357 12 6 0 5.487708 7.927004 2.170894 13 6 0 4.928951 7.269435 4.559331 14 6 0 3.522482 6.995574 5.054914 15 6 0 2.376093 8.048037 4.911799 16 6 0 1.037638 7.525917 4.551524 17 6 0 0.081653 8.356725 4.102442 18 6 0 0.274952 9.788604 4.207990 19 6 0 1.551065 10.216064 4.187019 20 6 0 2.586092 9.400638 4.372525 21 6 0 3.025233 7.624174 6.286492 22 6 0 2.275366 6.934963 7.356426 23 6 0 1.067059 5.490146 8.883115 24 6 0 1.322319 6.746472 9.352212 25 6 0 0.939900 7.292723 10.667417 26 6 0 0.257440 6.517265 11.611211 27 6 0 -0.095225 7.044444 12.840574 28 6 0 0.232895 8.368286 13.148804 29 6 0 0.914800 9.152752 12.215004 30 6 0 1.262489 8.615227 10.987593 31 6 0 -0.130034 8.918778 14.422206 32 1 0 4.460927 5.483780 0.494600 33 1 0 5.921570 8.890391 2.393958 34 1 0 0.833415 6.470236 4.666121 35 1 0 -0.580530 10.406895 4.473430 36 1 0 3.628780 8.430076 6.690246 37 1 0 0.550572 4.677616 9.371338 38 1 0 -0.003592 5.488908 11.390045 39 1 0 -0.623707 6.435867 13.565055 40 1 0 1.168860 10.178898 12.454318 41 1 0 1.790523 9.216397 10.258409 42 1 0 5.264940 8.271281 4.807251 43 1 0 5.590736 6.540123 5.033281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229348 0.000000 3 F 5.961834 5.283326 0.000000 4 O 2.845087 4.933841 4.201334 0.000000 5 H 3.742836 5.147599 4.308254 0.981424 0.000000 6 N 7.594486 7.070982 4.051917 4.794153 4.070986 7 N 5.583213 6.090606 4.038532 2.738670 1.908240 8 N 5.634046 6.222634 2.973133 2.936972 2.482583 9 N 2.563038 5.667215 5.355135 4.202391 5.167390 10 N 9.354062 11.797618 12.292341 11.747442 12.725778 11 C 6.834132 6.610620 4.506615 4.000147 3.129393 12 C 6.900778 6.810476 3.004927 4.229299 3.723945 13 C 4.674729 6.145318 2.759847 2.414653 2.475602 14 C 3.358169 4.913033 2.962714 1.379819 1.914644 15 C 3.713637 3.694845 2.420334 2.484799 2.961841 16 C 3.609598 2.337199 3.598746 2.812340 3.200800 17 C 4.722480 1.343724 3.984454 4.133209 4.414658 18 C 5.646804 2.403803 3.560242 5.049272 5.359342 19 C 5.833202 3.575948 2.341463 4.851921 5.129890 20 C 5.126846 4.059442 1.354111 3.792128 4.070751 21 C 2.870049 4.869834 3.257613 2.401671 3.216928 22 C 1.744092 5.042007 4.683776 2.908136 3.875453 23 C 1.715412 6.065327 7.077025 4.513227 5.439972 24 C 2.543863 6.208280 6.676861 4.944761 5.919688 25 C 3.990068 7.230620 7.727434 6.398937 7.376440 26 C 4.707695 8.084849 9.060938 7.371272 8.335138 27 C 6.081495 9.172655 10.102874 8.701578 9.672032 28 C 6.769286 9.493477 9.993950 9.168764 10.147340 29 C 6.299597 8.784490 8.808252 8.415662 9.384849 30 C 4.983987 7.642728 7.597444 7.032131 8.000738 31 C 8.199163 10.752287 11.249996 10.594979 11.573471 32 H 7.348263 6.913261 5.481528 4.582458 3.630750 33 H 7.407081 7.256111 2.722853 4.920359 4.568573 34 H 3.019020 2.587715 4.475037 2.443311 2.843012 35 H 6.280127 2.671041 4.491475 6.024793 6.383320 36 H 3.735288 5.613949 3.060441 3.328291 4.062841 37 H 2.445415 6.676740 8.112297 5.281779 6.153024 38 H 4.433766 8.072731 9.397470 7.233142 8.164639 39 H 6.778371 9.919374 11.115801 9.496816 10.454682 40 H 7.123292 9.274462 8.949730 9.027886 9.979288 41 H 4.916618 7.242403 6.675223 6.577071 7.518415 42 H 5.273308 6.493388 2.225726 3.351804 3.510994 43 H 4.671489 6.974359 3.801287 2.604166 2.692954 6 7 8 9 10 6 N 0.000000 7 N 2.247997 0.000000 8 N 2.184719 1.355051 0.000000 9 N 8.203369 6.631957 6.149759 0.000000 10 N 15.705911 14.236565 13.662409 7.611575 0.000000 11 C 1.353357 1.319246 2.091349 7.835409 15.436831 12 C 1.320451 2.198061 1.340253 7.204716 14.605974 13 C 3.609112 2.433016 1.453470 4.887453 12.313941 14 C 4.484039 2.893467 2.443243 3.775370 11.367916 15 C 4.974056 3.807897 3.319571 3.610998 10.982681 16 C 5.599162 4.308647 4.240154 4.036909 11.148401 17 C 6.198008 5.269733 5.174566 4.841624 11.403390 18 C 6.475044 5.938877 5.545523 5.117017 11.271874 19 C 5.720189 5.424879 4.768163 5.065544 11.466619 20 C 4.817822 4.332796 3.561480 4.532408 11.479082 21 C 5.799700 4.359247 3.772960 2.408601 9.944052 22 C 7.094263 5.403897 5.045799 1.298883 8.870303 23 C 9.187021 7.245225 7.168304 2.302650 7.767993 24 C 9.313540 7.569902 7.251202 1.377490 6.861096 25 C 10.645619 8.982800 8.577725 2.458131 5.386656 26 C 11.820868 10.043131 9.749471 3.742776 4.826613 27 C 13.056413 11.343045 10.980740 4.877947 3.505862 28 C 13.239014 11.693813 11.180701 5.071968 2.591308 29 C 12.209174 10.805591 10.182888 4.218840 3.507075 30 C 10.881573 9.433934 8.844831 2.834661 4.828397 31 C 14.598755 13.098537 12.548506 6.472234 1.157324 32 H 2.149744 2.100067 3.132700 8.594934 16.203865 33 H 2.148076 3.227086 2.129524 7.349058 14.523739 34 H 5.898987 4.286006 4.496366 4.124968 11.235639 35 H 7.514898 7.021867 6.627577 5.553699 11.027441 36 H 6.057231 4.903690 4.051090 2.561392 9.696460 37 H 10.039062 8.014571 8.054786 3.345516 7.736187 38 H 11.859204 9.957818 9.806383 4.102641 5.627230 39 H 13.964164 12.180541 11.887414 5.843176 3.487070 40 H 12.529888 11.279845 10.551614 4.847631 3.489265 41 H 10.106940 8.806871 8.110634 2.454886 5.645765 42 H 3.933523 3.308624 2.067833 4.952402 12.116654 43 H 4.151372 2.776224 2.082903 5.064315 12.354785 11 12 13 14 15 11 C 0.000000 12 C 2.091733 0.000000 13 C 3.481592 2.539535 0.000000 14 C 4.073166 3.612097 1.516166 0.000000 15 C 4.733822 4.148416 2.692126 1.562808 0.000000 16 C 5.135367 5.062746 3.899764 2.590196 1.481172 17 C 5.873171 5.756819 4.988712 3.820895 2.452509 18 C 6.446783 5.898147 5.303712 4.366319 2.817749 19 C 5.908677 4.980132 4.497928 3.874440 2.430292 20 C 4.962050 3.929142 3.172682 2.669609 1.471205 21 C 5.507321 4.805584 2.594816 1.469415 1.578235 22 C 6.626113 6.180051 3.870029 2.618383 2.687988 23 C 8.501420 8.398472 6.064255 4.790672 4.901809 24 C 8.810866 8.385431 6.021047 4.834206 4.745712 25 C 10.214029 9.657939 7.295327 6.185323 5.979991 26 C 11.294227 10.884055 8.492219 7.339912 7.191250 27 C 12.587387 12.074358 9.688754 8.585260 8.365410 28 C 12.907201 12.178764 9.850861 8.844025 8.517283 29 C 11.982235 11.103967 8.847012 7.919615 7.529447 30 C 10.617976 9.801037 7.521746 6.551910 6.202991 31 C 14.304275 13.514337 11.206693 10.236491 9.873535 32 H 1.080538 3.135854 4.464263 4.895167 5.516665 33 H 3.149729 1.079866 2.881255 4.052980 4.429390 34 H 5.197869 5.478209 4.174151 2.767349 2.220286 35 H 7.509531 6.948025 6.340774 5.367490 3.807624 36 H 5.982654 4.912560 2.752878 2.177937 2.208631 37 H 9.265377 9.315591 7.003081 5.730331 5.880455 38 H 11.218117 11.004155 8.611557 7.405209 7.360687 39 H 13.435009 13.015367 10.612724 9.482966 9.299286 40 H 12.413933 11.378589 9.215969 8.391917 7.930168 41 H 9.946776 8.985523 6.791163 5.916764 5.504016 42 H 4.147597 2.668058 1.085380 2.173689 2.899345 43 H 3.891543 3.182344 1.092924 2.117918 3.552814 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412355 1.448718 0.000000 19 C 2.762854 2.371385 1.345967 0.000000 20 C 2.438099 2.726704 2.349246 1.330644 0.000000 21 C 2.640134 3.737830 4.070501 3.646760 2.648007 22 C 3.122286 4.173990 4.696549 4.619024 3.883268 23 C 4.786221 5.660665 6.400076 6.679961 6.159937 24 C 4.871877 5.629588 6.067501 6.226526 5.782647 25 C 6.121118 6.705788 6.956708 7.135475 6.839512 26 C 7.173930 7.732795 8.093803 8.394832 8.132345 27 C 8.379949 8.837891 9.065812 9.362343 9.189611 28 C 8.675853 9.047634 9.053023 9.244753 9.144745 29 C 7.835216 8.193989 8.057666 8.123054 8.022414 30 C 6.531473 6.990458 6.950904 6.992408 6.791754 31 C 10.036627 10.337226 10.259183 10.453139 10.421402 32 H 5.687518 6.359904 7.059969 6.670515 5.821948 33 H 5.510869 6.108056 5.998483 4.906505 3.911585 34 H 1.081342 2.107538 3.396075 3.843929 3.427145 35 H 3.305239 2.186165 1.088390 2.159200 3.324189 36 H 3.479318 4.391380 4.388092 3.711172 2.720481 37 H 5.619667 6.443368 7.270373 7.651964 7.172057 38 H 7.211028 7.832036 8.375374 8.754802 8.441189 39 H 9.229952 9.681336 9.980135 10.342489 10.178176 40 H 8.337247 8.617202 8.303814 8.276213 8.241942 41 H 5.999425 6.446333 6.263541 6.157796 5.942265 42 H 4.300122 5.231684 5.249891 4.237893 2.939500 43 H 4.683437 5.875074 6.284209 5.526992 4.200836 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889855 2.424516 0.000000 24 C 3.615096 2.219683 1.365124 0.000000 25 C 4.863227 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727546 3.025386 2.507903 1.399226 27 C 7.282124 5.975581 4.407746 3.777153 2.419863 28 C 7.445950 6.306960 5.213024 4.269805 2.795348 29 C 6.475934 5.511398 4.953721 3.761892 2.419786 30 C 5.117597 4.127298 3.772685 2.484008 1.398426 31 C 8.821652 7.723129 6.623449 5.703777 4.229332 32 H 6.339442 7.346241 9.049065 9.481696 10.915865 33 H 5.014369 6.461006 8.788464 8.612016 9.788754 34 H 2.959940 3.087545 4.335690 4.719617 6.058332 35 H 4.902271 5.340611 6.806930 6.389214 7.097553 36 H 1.084787 2.123885 4.473732 3.903889 4.933714 37 H 4.931777 3.482872 1.079503 2.208195 2.944517 38 H 6.307091 4.853329 2.725984 2.737200 2.160120 39 H 8.228263 6.870283 5.066916 4.650971 3.402260 40 H 6.929272 6.142962 5.894764 4.629056 3.402270 41 H 4.453741 3.723107 4.037298 2.672253 2.142748 42 H 2.761012 4.149890 6.478393 6.206930 7.348816 43 H 3.054097 4.067502 6.032191 6.075783 7.344397 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406465 1.398294 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384325 0.000000 31 C 3.717404 2.452733 1.433984 2.453195 3.718579 32 H 11.929645 13.252066 13.650110 12.782967 11.407843 33 H 11.075733 12.195947 12.177863 11.026764 9.779229 34 H 6.969091 8.247046 8.713158 8.011751 6.689253 35 H 8.171863 9.030543 8.948727 7.983787 7.002937 36 H 6.264238 7.322207 7.297179 6.197652 4.909257 37 H 2.913291 4.249062 5.290672 5.314691 4.315541 38 H 1.083776 2.128879 3.382304 3.866233 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401750 2.153290 1.083878 2.145953 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628180 9.735028 9.742299 8.635711 7.371197 43 H 8.468396 9.671521 9.894966 8.959204 7.648112 31 32 33 34 35 31 C 0.000000 32 H 15.061685 0.000000 33 H 13.464824 4.164857 0.000000 34 H 10.104691 5.615472 6.075294 0.000000 35 H 10.069538 8.092245 6.992946 4.187321 0.000000 36 H 8.611081 6.910800 4.891510 3.968894 5.151735 37 H 6.630381 9.733307 9.761093 5.043070 7.621912 38 H 4.579738 11.774662 11.296336 6.846513 8.506411 39 H 2.672689 14.056912 13.177964 9.017506 9.921118 40 H 2.673502 13.263359 11.200864 8.632654 8.173551 41 H 4.595032 10.788673 8.889400 6.303264 6.364367 42 H 11.044109 5.197649 2.576518 4.785613 6.232319 43 H 11.248872 4.794992 3.549540 4.771980 7.304100 36 37 38 39 40 36 H 0.000000 37 H 5.544779 0.000000 38 H 6.628175 2.245099 0.000000 39 H 8.326074 4.696556 2.451927 0.000000 40 H 6.506467 6.336493 4.950084 4.296197 0.000000 41 H 4.090144 4.787996 4.288778 4.949116 2.476871 42 H 2.499581 7.481349 8.878750 10.711864 8.882258 43 H 3.188531 6.905862 8.532878 10.555630 9.373658 41 42 43 41 H 0.000000 42 H 6.532989 0.000000 43 H 6.993285 1.775990 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193448 0.0637141 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8068819866 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000164 0.000162 -0.000104 Rot= 1.000000 -0.000003 0.000002 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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1743. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2231 2146. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1743. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2537 1758. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512379 A.U. after 5 cycles NFock= 5 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 -0.000000780 0.000000609 -0.000000522 2 9 -0.000001742 0.000000901 -0.000000799 3 9 -0.000000438 -0.000002594 0.000001741 4 8 -0.000002535 -0.000000227 0.000002822 5 1 0.000000040 -0.000000717 -0.000000684 6 7 0.000001432 -0.000000372 -0.000001938 7 7 -0.000000067 -0.000000946 0.000001312 8 7 0.000002740 -0.000002177 -0.000003444 9 7 0.000000741 -0.000000566 0.000002027 10 7 0.000000593 -0.000001928 -0.000004110 11 6 0.000000950 0.000002323 0.000001212 12 6 -0.000001078 -0.000001117 0.000002442 13 6 -0.000002630 0.000000216 0.000000318 14 6 0.000001010 -0.000000367 -0.000001043 15 6 0.000001135 0.000001944 -0.000000538 16 6 -0.000000126 -0.000000338 -0.000000439 17 6 0.000003386 0.000002463 0.000001208 18 6 0.000001213 0.000001604 -0.000001624 19 6 0.000001458 0.000000233 0.000001777 20 6 0.000003672 0.000000728 -0.000000560 21 6 -0.000001649 -0.000000857 0.000001576 22 6 -0.000000134 -0.000001016 -0.000000718 23 6 -0.000001169 0.000000498 0.000000330 24 6 -0.000000842 0.000000601 -0.000001455 25 6 -0.000000613 0.000000449 -0.000000279 26 6 -0.000000779 0.000000022 -0.000000382 27 6 -0.000001259 -0.000000098 -0.000000798 28 6 -0.000000597 -0.000000592 -0.000000705 29 6 0.000000248 0.000000022 0.000000134 30 6 -0.000000291 -0.000001053 -0.000000742 31 6 -0.000001573 0.000002263 0.000005148 32 1 0.000000031 0.000000207 -0.000000008 33 1 0.000001389 -0.000001392 0.000000090 34 1 -0.000000085 0.000001061 -0.000001014 35 1 0.000001309 0.000001913 0.000000461 36 1 0.000000087 -0.000000309 0.000000093 37 1 -0.000001604 0.000000123 -0.000001002 38 1 -0.000001609 0.000000146 -0.000000671 39 1 -0.000001591 0.000000133 -0.000000422 40 1 0.000000490 -0.000000265 0.000000323 41 1 0.000000424 -0.000000263 0.000000338 42 1 0.000001087 -0.000000094 0.000000005 43 1 -0.000000246 -0.000001174 0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005148 RMS 0.000001376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005530 RMS 0.000000895 Search for a local minimum. Step number 106 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 DE= 6.62D-10 DEPred=-2.81D-10 R=-2.35D+00 Trust test=-2.35D+00 RLast= 8.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00169 0.00232 0.00305 0.00316 0.00795 Eigenvalues --- 0.00997 0.01280 0.01487 0.01652 0.01815 Eigenvalues --- 0.01865 0.01969 0.01991 0.02012 0.02050 Eigenvalues --- 0.02117 0.02147 0.02171 0.02183 0.02206 Eigenvalues --- 0.02221 0.02234 0.02244 0.02315 0.02404 Eigenvalues --- 0.02430 0.02504 0.02586 0.02588 0.02692 Eigenvalues --- 0.03242 0.03471 0.03738 0.04732 0.05465 Eigenvalues --- 0.05528 0.05849 0.06375 0.06660 0.07442 Eigenvalues --- 0.07848 0.08615 0.09194 0.09999 0.11208 Eigenvalues --- 0.12874 0.13299 0.15186 0.15726 0.15798 Eigenvalues --- 0.15901 0.15990 0.16000 0.16015 0.16065 Eigenvalues --- 0.16385 0.17268 0.18583 0.20258 0.20587 Eigenvalues --- 0.21929 0.22037 0.22434 0.22820 0.23216 Eigenvalues --- 0.23917 0.24104 0.24162 0.24490 0.24952 Eigenvalues --- 0.24991 0.25850 0.25947 0.26828 0.28286 Eigenvalues --- 0.28734 0.29741 0.30503 0.31013 0.32233 Eigenvalues --- 0.32582 0.33198 0.34327 0.34446 0.35008 Eigenvalues --- 0.35032 0.35284 0.35362 0.35434 0.35473 Eigenvalues --- 0.35515 0.35590 0.35626 0.35831 0.35898 Eigenvalues --- 0.36055 0.36130 0.36374 0.40244 0.41394 Eigenvalues --- 0.42555 0.42766 0.43107 0.45803 0.46166 Eigenvalues --- 0.46556 0.47252 0.48191 0.48695 0.49175 Eigenvalues --- 0.50469 0.51153 0.51748 0.52241 0.53568 Eigenvalues --- 0.54653 0.56117 0.57518 0.59216 0.60004 Eigenvalues --- 0.64728 0.66663 1.25456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.08107147D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41995 0.58005 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016949 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 3.29586 -0.00000 -0.00000 -0.00000 -0.00001 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53927 0.00000 0.00000 0.00000 0.00001 2.53928 R4 2.55890 -0.00000 -0.00000 -0.00001 -0.00001 2.55889 R5 1.85462 0.00000 -0.00000 0.00000 -0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00001 0.00001 2.60749 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 0.00000 2.49529 R9 2.56068 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49301 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00001 2.74667 R13 2.45453 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 -0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 -0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95328 -0.00000 -0.00001 -0.00001 -0.00002 2.95326 R22 2.77679 0.00000 0.00000 0.00000 0.00001 2.77680 R23 2.79901 0.00000 0.00000 0.00000 0.00001 2.79902 R24 2.78017 -0.00000 -0.00000 0.00000 -0.00000 2.78017 R25 2.98243 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73768 0.00000 0.00000 0.00000 0.00001 2.73769 R29 2.54351 0.00000 -0.00000 -0.00000 -0.00001 2.54350 R30 2.05676 0.00000 0.00000 -0.00000 0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 -0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 -0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 -0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 -0.00000 -0.00000 0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 -0.00000 0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 -0.00000 0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55304 -0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87017 0.00000 0.00000 0.00000 0.00001 1.87018 A3 1.79659 -0.00000 -0.00000 -0.00000 -0.00001 1.79659 A4 1.79565 -0.00000 -0.00000 -0.00000 -0.00001 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00001 2.09478 A7 2.28107 -0.00000 -0.00000 -0.00001 -0.00001 2.28106 A8 1.95535 -0.00000 -0.00000 -0.00000 -0.00000 1.95535 A9 1.99862 0.00000 0.00000 0.00001 0.00001 1.99863 A10 2.15877 -0.00000 -0.00000 -0.00000 -0.00000 2.15877 A11 2.12580 -0.00000 -0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 -0.00000 -0.00000 -0.00001 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93213 0.00001 0.00001 0.00001 0.00002 1.93214 A16 1.88840 -0.00000 -0.00000 -0.00001 -0.00001 1.88839 A17 1.90144 -0.00000 -0.00000 0.00000 -0.00000 1.90143 A18 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 -0.00000 -0.00000 -0.00000 1.87489 A20 1.90652 0.00000 -0.00000 -0.00000 -0.00000 1.90651 A21 1.97042 0.00000 0.00001 0.00000 0.00001 1.97043 A22 2.00848 0.00000 -0.00000 -0.00000 -0.00000 2.00848 A23 2.00474 -0.00000 -0.00001 -0.00001 -0.00002 2.00471 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 -0.00000 -0.00000 0.00000 0.00000 2.10669 A26 2.03504 0.00000 0.00001 0.00001 0.00002 2.03506 A27 2.15078 -0.00000 -0.00000 -0.00001 -0.00001 2.15078 A28 1.94326 0.00000 -0.00000 -0.00000 -0.00000 1.94326 A29 2.08159 -0.00000 0.00001 0.00001 0.00002 2.08161 A30 2.10306 -0.00000 -0.00001 -0.00001 -0.00002 2.10304 A31 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10157 A32 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A33 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A34 2.10896 -0.00000 -0.00000 -0.00000 -0.00000 2.10896 A35 2.07294 0.00000 -0.00000 -0.00000 -0.00000 2.07294 A36 2.08495 0.00000 0.00000 0.00000 0.00001 2.08495 A37 2.02557 -0.00000 -0.00000 -0.00001 -0.00001 2.02556 A38 2.06504 0.00000 0.00000 0.00000 0.00000 2.06505 A39 2.17560 0.00000 0.00000 0.00000 0.00000 2.17560 A40 2.14204 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0.00003 0.00003 0.00006 3.05692 D55 -2.49219 0.00000 0.00002 0.00002 0.00004 -2.49215 D56 0.50578 0.00000 0.00002 0.00002 0.00004 0.50582 D57 1.22432 -0.00000 0.00003 0.00003 0.00006 1.22437 D58 -2.06089 0.00000 0.00003 0.00003 0.00005 -2.06084 D59 -0.20591 0.00000 0.00001 0.00002 0.00002 -0.20588 D60 -2.56110 0.00000 0.00001 0.00001 0.00002 -2.56108 D61 2.31623 0.00000 -0.00000 0.00001 0.00000 2.31623 D62 -0.03896 0.00000 -0.00000 0.00000 -0.00000 -0.03896 D63 3.13519 0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20198 0.00000 0.00001 0.00001 0.00002 -0.20196 D65 -0.02056 0.00000 0.00001 0.00001 0.00001 -0.02055 D66 2.92545 0.00000 0.00001 0.00001 0.00002 2.92548 D67 -2.83983 -0.00000 0.00000 0.00000 0.00000 -2.83982 D68 0.48936 0.00000 0.00001 0.00002 0.00003 0.48939 D69 0.49330 -0.00000 -0.00000 -0.00000 -0.00001 0.49329 D70 -2.46070 0.00000 0.00000 0.00001 0.00002 -2.46068 D71 -0.26552 0.00000 0.00001 0.00001 0.00002 -0.26551 D72 2.67514 -0.00000 -0.00000 -0.00001 -0.00001 2.67513 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-0.00001 0.00183 D91 0.00069 0.00000 -0.00001 0.00000 -0.00000 0.00069 D92 -3.13979 -0.00000 -0.00002 0.00001 -0.00002 -3.13981 D93 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D95 -0.00032 0.00000 0.00001 -0.00000 0.00001 -0.00031 D96 3.14155 -0.00000 0.00001 -0.00000 0.00000 3.14155 D97 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D99 3.13991 0.00000 0.00002 -0.00001 0.00001 3.13992 D100 -0.00106 0.00000 0.00001 -0.00000 0.00001 -0.00105 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D103 3.14108 0.00000 0.00001 -0.00000 0.00001 3.14108 D104 -0.00004 0.00000 0.00001 -0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 0.00000 0.00000 0.00026 D106 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D107 3.14138 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00056 D109 -0.00015 -0.00000 -0.00000 -0.00000 -0.00001 -0.00016 D110 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000932 0.000006 NO RMS Displacement 0.000169 0.000004 NO Predicted change in Energy=-6.760283D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704767 5.287717 7.303579 2 9 0 -1.133225 7.891012 3.766102 3 9 0 3.822624 9.715653 3.919607 4 8 0 3.136741 5.682792 4.877091 5 1 0 3.383805 5.429995 3.961533 6 7 0 5.344275 7.383655 0.976050 7 7 0 4.519291 5.987262 2.532650 8 7 0 5.005881 7.108914 3.116846 9 7 0 2.010123 7.549706 8.469478 10 7 0 -0.422603 9.362520 15.450280 11 6 0 4.742439 6.202942 1.250425 12 6 0 5.487744 7.927040 2.170932 13 6 0 4.928918 7.269534 4.559366 14 6 0 3.522447 6.995622 5.054912 15 6 0 2.376017 8.048017 4.911732 16 6 0 1.037591 7.525844 4.551412 17 6 0 0.081584 8.356623 4.102329 18 6 0 0.274824 9.788512 4.207897 19 6 0 1.550922 10.216008 4.186955 20 6 0 2.585980 9.400621 4.372453 21 6 0 3.025131 7.624230 6.286464 22 6 0 2.275289 6.935006 7.356404 23 6 0 1.066951 5.490202 8.883082 24 6 0 1.322278 6.746503 9.352207 25 6 0 0.939909 7.292736 10.667434 26 6 0 0.257259 6.517343 11.611144 27 6 0 -0.095356 7.044503 12.840529 28 6 0 0.233008 8.368260 13.148867 29 6 0 0.915104 9.152661 12.215150 30 6 0 1.262738 8.615156 10.987715 31 6 0 -0.129867 8.918734 14.422295 32 1 0 4.461197 5.483697 0.494680 33 1 0 5.921542 8.890459 2.393978 34 1 0 0.833413 6.470151 4.665971 35 1 0 -0.580681 10.406768 4.473348 36 1 0 3.628618 8.430180 6.690210 37 1 0 0.550448 4.677675 9.371294 38 1 0 -0.003974 5.489056 11.389889 39 1 0 -0.623990 6.435979 13.564943 40 1 0 1.169353 10.178741 12.454547 41 1 0 1.790916 9.216276 10.258595 42 1 0 5.264845 8.271412 4.807247 43 1 0 5.590723 6.540284 5.033382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229253 0.000000 3 F 5.961812 5.283306 0.000000 4 O 2.845080 4.933877 4.201330 0.000000 5 H 3.742817 5.147655 4.308269 0.981424 0.000000 6 N 7.594511 7.071054 4.051933 4.794190 4.071037 7 N 5.583249 6.090699 4.038551 2.738713 1.908293 8 N 5.634079 6.222687 2.973148 2.937000 2.482619 9 N 2.563037 5.667351 5.355166 4.202366 5.167373 10 N 9.354062 11.797895 12.292399 11.747411 12.725754 11 C 6.834161 6.610721 4.506632 4.000190 3.129447 12 C 6.900797 6.810513 3.004933 4.229321 3.723982 13 C 4.674768 6.145330 2.759832 2.414664 2.475618 14 C 3.358184 4.913047 2.962700 1.379823 1.914651 15 C 3.713592 3.694848 2.420329 2.484792 2.961850 16 C 3.609537 2.337200 3.598729 2.812354 3.200821 17 C 4.722384 1.343727 3.984436 4.133233 4.414707 18 C 5.646693 2.403808 3.560240 5.049290 5.359396 19 C 5.833101 3.575943 2.341466 4.851923 5.129931 20 C 5.126794 4.059442 1.354106 3.792130 4.070780 21 C 2.870048 4.869838 3.257615 2.401661 3.216927 22 C 1.744089 5.042042 4.683782 2.908115 3.875437 23 C 1.715412 6.065323 7.077023 4.513212 5.439952 24 C 2.543861 6.208378 6.676879 4.944737 5.919666 25 C 3.990066 7.230781 7.727466 6.398911 7.376417 26 C 4.707693 8.084868 9.060946 7.371252 8.335116 27 C 6.081493 9.172729 10.102893 8.701555 9.672009 28 C 6.769285 9.493715 9.994000 9.168734 10.147316 29 C 6.299594 8.784863 8.808329 8.415627 9.384823 30 C 4.983984 7.643083 7.597516 7.032096 8.000713 31 C 8.199163 10.752552 11.250053 10.594950 11.573449 32 H 7.348294 6.913387 5.481547 4.582504 3.630803 33 H 7.407099 7.256125 2.722855 4.920375 4.568605 34 H 3.019004 2.587716 4.475011 2.443322 2.843001 35 H 6.279981 2.671055 4.491477 6.024797 6.383367 36 H 3.735304 5.613934 3.060444 3.328286 4.062846 37 H 2.445414 6.676711 8.112290 5.281764 6.153000 38 H 4.433764 8.072591 9.397451 7.233130 8.164619 39 H 6.778370 9.919361 11.115806 9.496798 10.454660 40 H 7.123290 9.274947 8.949832 9.027847 9.979262 41 H 4.916617 7.242886 6.675326 6.577032 7.518391 42 H 5.273355 6.493381 2.225699 3.351815 3.511011 43 H 4.671550 6.974378 3.801267 2.604179 2.692971 6 7 8 9 10 6 N 0.000000 7 N 2.248003 0.000000 8 N 2.184720 1.355049 0.000000 9 N 8.203390 6.631974 6.149758 0.000000 10 N 15.705927 14.236567 13.662385 7.611574 0.000000 11 C 1.353356 1.319248 2.091343 7.835435 15.436854 12 C 1.320452 2.198062 1.340252 7.204714 14.605954 13 C 3.609113 2.433021 1.453473 4.887416 12.313870 14 C 4.484054 2.893491 2.443258 3.775366 11.367907 15 C 4.974085 3.807935 3.319596 3.611059 10.982768 16 C 5.599193 4.308697 4.240181 4.037031 11.148581 17 C 6.198081 5.269821 5.174617 4.841732 11.403597 18 C 6.475145 5.938978 5.545587 5.117088 11.272048 19 C 5.720285 5.424964 4.768218 5.065573 11.466723 20 C 4.817873 4.332850 3.561515 4.532451 11.479167 21 C 5.799724 4.359277 3.772983 2.408598 9.944046 22 C 7.094285 5.403921 5.045813 1.298885 8.870303 23 C 9.187046 7.245254 7.168324 2.302650 7.767993 24 C 9.313561 7.569920 7.251206 1.377489 6.861097 25 C 10.645638 8.982813 8.577720 2.458130 5.386657 26 C 11.820890 10.043154 9.749485 3.742776 4.826615 27 C 13.056434 11.343063 10.980745 4.877946 3.505866 28 C 13.239032 11.693820 11.180684 5.071967 2.591309 29 C 12.209189 10.805587 10.182852 4.218837 3.507075 30 C 10.881589 9.433932 8.844798 2.834658 4.828397 31 C 14.598773 13.098543 12.548486 6.472235 1.157322 32 H 2.149741 2.100066 3.132694 8.594973 16.203912 33 H 2.148073 3.227087 2.129525 7.349048 14.523706 34 H 5.898973 4.286016 4.496364 4.125136 11.235867 35 H 7.515012 7.021970 6.627640 5.553749 11.027624 36 H 6.057253 4.903718 4.051114 2.561358 9.696416 37 H 10.039085 8.014598 8.054807 3.345517 7.736193 38 H 11.859229 9.957852 9.806418 4.102642 5.627233 39 H 13.964187 12.180565 11.887431 5.843176 3.487075 40 H 12.529899 11.279832 10.551561 4.847628 3.489263 41 H 10.106953 8.806860 8.110583 2.454883 5.645764 42 H 3.933509 3.308623 2.067829 4.952374 12.116590 43 H 4.151380 2.776231 2.082904 5.064226 12.354630 11 12 13 14 15 11 C 0.000000 12 C 2.091728 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073186 3.612101 1.516165 0.000000 15 C 4.733859 4.148429 2.692118 1.562798 0.000000 16 C 5.135414 5.062756 3.899767 2.590203 1.481175 17 C 5.873267 5.756857 4.988717 3.820900 2.452508 18 C 6.446901 5.898206 5.303713 4.366317 2.817751 19 C 5.908780 4.980190 4.497917 3.874422 2.430281 20 C 4.962109 3.929169 3.172669 2.669595 1.471205 21 C 5.507349 4.805597 2.594819 1.469419 1.578237 22 C 6.626139 6.180058 3.870023 2.618385 2.688003 23 C 8.501450 8.398485 6.064267 4.790682 4.901805 24 C 8.810892 8.385432 6.021025 4.834206 4.745748 25 C 10.214055 9.657934 7.295288 6.185319 5.980046 26 C 11.294254 10.884062 8.492218 7.339917 7.191260 27 C 12.587414 12.074360 9.688737 8.585261 8.365437 28 C 12.907226 12.178751 9.850802 8.844017 8.517360 29 C 11.982258 11.103940 8.846914 7.919599 7.529569 30 C 10.617999 9.801012 7.521652 6.551895 6.203112 31 C 14.304301 13.514322 11.206629 10.236484 9.873621 32 H 1.080538 3.135848 4.464264 4.895190 5.516708 33 H 3.149722 1.079865 2.881250 4.052978 4.429395 34 H 5.197868 5.478187 4.174151 2.767362 2.220290 35 H 7.509660 6.948089 6.340766 5.367475 3.807617 36 H 5.982679 4.912573 2.752885 2.177941 2.208628 37 H 9.265405 9.315604 7.003098 5.730341 5.880442 38 H 11.218146 11.004177 8.611595 7.405223 7.360649 39 H 13.435037 13.015377 10.612729 9.482973 9.299289 40 H 12.413954 11.378550 9.215840 8.391895 7.930326 41 H 9.946798 8.985486 6.791029 5.916741 5.504191 42 H 4.147585 2.668039 1.085381 2.173691 2.899336 43 H 3.891548 3.182344 1.092924 2.117915 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762847 2.371377 1.345964 0.000000 20 C 2.438098 2.726701 2.349251 1.330643 0.000000 21 C 2.640151 3.737822 4.070472 3.646716 2.647991 22 C 3.122333 4.174008 4.696537 4.618993 3.883265 23 C 4.786236 5.660646 6.400023 6.679901 6.159919 24 C 4.871965 5.629656 6.067529 6.226521 5.782666 25 C 6.121241 6.705906 6.956785 7.135507 6.839555 26 C 7.173967 7.732795 8.093758 8.394776 8.132335 27 C 8.380018 8.837935 9.065812 9.362319 9.189622 28 C 8.676015 9.047812 9.053166 9.244833 9.144817 29 C 7.835458 8.194284 8.057938 8.123231 8.022543 30 C 6.531713 6.990744 6.951163 6.992576 6.791878 31 C 10.036803 10.337426 10.259347 10.453236 10.421485 32 H 5.687576 6.360020 7.060109 6.670634 5.822015 33 H 5.510868 6.108073 5.998518 4.906542 3.911598 34 H 1.081341 2.107538 3.396082 3.843920 3.427141 35 H 3.305242 2.186171 1.088390 2.159199 3.324192 36 H 3.479324 4.391354 4.388038 3.711103 2.720450 37 H 5.619665 6.443329 7.270302 7.651892 7.172030 38 H 7.210973 7.831909 8.375206 8.754658 8.441126 39 H 9.229972 9.681310 9.980063 10.342414 10.178157 40 H 8.337551 8.617593 8.304198 8.276477 8.242120 41 H 5.999749 6.446738 6.263940 6.158074 5.942456 42 H 4.300117 5.231670 5.249869 4.237858 2.939469 43 H 4.683442 5.875080 6.284202 5.526968 4.200813 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889855 2.424518 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102338 4.727547 3.025383 2.507903 1.399227 27 C 7.282121 5.975581 4.407743 3.777153 2.419863 28 C 7.445945 6.306961 5.213023 4.269805 2.795348 29 C 6.475927 5.511398 4.953720 3.761892 2.419786 30 C 5.117589 4.127297 3.772685 2.484008 1.398425 31 C 8.821649 7.723132 6.623450 5.703780 4.229335 32 H 6.339474 7.346274 9.049101 9.481734 10.915906 33 H 5.014377 6.461008 8.788473 8.612010 9.788741 34 H 2.959987 3.087641 4.335766 4.719764 6.058510 35 H 4.902222 5.340572 6.806840 6.389214 7.097612 36 H 1.084787 2.123878 4.473734 3.903869 4.933684 37 H 4.931776 3.482872 1.079503 2.208198 2.944521 38 H 6.307091 4.853330 2.725980 2.737201 2.160120 39 H 8.228261 6.870284 5.066913 4.650971 3.402260 40 H 6.929263 6.142961 5.894765 4.629056 3.402270 41 H 4.453731 3.723107 4.037300 2.672254 2.142748 42 H 2.761023 4.149895 6.478416 6.206919 7.348787 43 H 3.054082 4.067473 6.032195 6.075722 7.344303 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782533 2.420012 1.397271 0.000000 30 C 2.408417 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433987 2.453197 3.718581 32 H 11.929681 13.252105 13.650155 12.783015 11.407890 33 H 11.075736 12.195943 12.177838 11.026721 9.779190 34 H 6.969190 8.247175 8.713371 8.012031 6.689530 35 H 8.171775 9.030509 8.948868 7.984088 7.003217 36 H 6.264231 7.322192 7.297140 6.197588 4.909191 37 H 2.913291 4.249062 5.290676 5.314696 4.315545 38 H 1.083776 2.128878 3.382304 3.866234 3.396882 39 H 2.144890 1.083758 2.154362 3.401634 3.866608 40 H 3.866404 3.401752 2.153291 1.083879 2.145953 41 H 3.386109 3.865359 3.391147 2.144574 1.082559 42 H 8.628192 9.735023 9.742247 8.635616 7.371106 43 H 8.468371 9.671467 9.894832 8.959002 7.647917 31 32 33 34 35 31 C 0.000000 32 H 15.061733 0.000000 33 H 13.464796 4.164850 0.000000 34 H 10.104916 5.615476 6.075269 0.000000 35 H 10.069708 8.092401 6.992987 4.187329 0.000000 36 H 8.611041 6.910828 4.891520 3.968932 5.151657 37 H 6.630386 9.733340 9.761103 5.043125 7.621800 38 H 4.579741 11.774692 11.296358 6.846521 8.506176 39 H 2.672692 14.056947 13.177971 9.017588 9.920995 40 H 2.673503 13.263412 11.200804 8.632984 8.173993 41 H 4.595033 10.788725 8.889343 6.303607 6.364812 42 H 11.044052 5.197638 2.576497 4.785613 6.232288 43 H 11.248726 4.795000 3.549537 4.771992 7.304078 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628191 2.245095 0.000000 39 H 8.326072 4.696556 2.451927 0.000000 40 H 6.506384 6.336499 4.950085 4.296199 0.000000 41 H 4.090045 4.788002 4.288779 4.949117 2.476870 42 H 2.499599 7.481378 8.878803 10.711883 8.882126 43 H 3.188517 6.905879 8.532930 10.555618 9.373397 41 42 43 41 H 0.000000 42 H 6.532852 0.000000 43 H 6.993019 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193386 0.0637134 0.0615752 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8021734567 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000025 -0.000058 0.000036 Rot= 1.000000 0.000001 -0.000002 -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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3333 3226. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2012 765. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 5 cycles NFock= 5 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 -0.000001346 -0.000000214 -0.000000516 2 9 0.000000483 0.000001844 -0.000000363 3 9 0.000001303 -0.000000003 0.000000233 4 8 -0.000000343 0.000000644 -0.000000782 5 1 -0.000000388 0.000000222 0.000000283 6 7 0.000000481 -0.000000558 0.000000335 7 7 0.000000402 0.000000085 -0.000000346 8 7 0.000000451 -0.000000270 0.000001123 9 7 -0.000000494 -0.000000133 0.000000012 10 7 -0.000000072 -0.000000949 -0.000001379 11 6 -0.000000457 -0.000001137 -0.000000201 12 6 0.000000838 -0.000000735 0.000001110 13 6 -0.000000010 -0.000000702 0.000000010 14 6 -0.000000154 -0.000001786 -0.000000001 15 6 0.000000418 0.000000932 -0.000000034 16 6 0.000000424 0.000000794 -0.000000087 17 6 0.000000641 0.000001330 -0.000000122 18 6 0.000001543 0.000000926 0.000000349 19 6 0.000001827 0.000001462 0.000000123 20 6 0.000000556 -0.000000343 0.000000535 21 6 0.000000350 -0.000000211 0.000000005 22 6 -0.000000393 -0.000000306 0.000000253 23 6 -0.000000842 0.000000518 -0.000000797 24 6 -0.000000641 0.000000029 -0.000000110 25 6 -0.000000488 0.000000102 -0.000000154 26 6 -0.000000977 0.000000327 -0.000000784 27 6 -0.000000934 0.000000571 -0.000000046 28 6 -0.000000742 -0.000000329 0.000000235 29 6 -0.000000255 -0.000000206 0.000000535 30 6 -0.000000149 -0.000000840 -0.000000094 31 6 -0.000000533 0.000000627 0.000000696 32 1 -0.000000042 -0.000000142 -0.000000201 33 1 0.000001217 -0.000000801 0.000000833 34 1 -0.000000208 0.000000759 -0.000000365 35 1 0.000001505 0.000001619 -0.000000082 36 1 0.000000456 -0.000000422 0.000000436 37 1 -0.000001591 0.000000283 -0.000000697 38 1 -0.000001537 0.000000186 -0.000000656 39 1 -0.000001374 0.000000281 -0.000000576 40 1 0.000000336 -0.000000537 0.000000285 41 1 0.000000293 -0.000000321 0.000000039 42 1 0.000000409 -0.000001200 0.000000678 43 1 0.000000037 -0.000001396 0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001844 RMS 0.000000719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001529 RMS 0.000000230 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 29 33 35 62 66 73 88 104 105 106 107 DE= -6.01D-10 DEPred=-6.76D-10 R= 8.89D-01 Trust test= 8.89D-01 RLast= 5.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00169 0.00250 0.00273 0.00341 0.00841 Eigenvalues --- 0.01133 0.01296 0.01507 0.01649 0.01829 Eigenvalues --- 0.01844 0.01962 0.01993 0.02010 0.02112 Eigenvalues --- 0.02125 0.02150 0.02173 0.02181 0.02208 Eigenvalues --- 0.02221 0.02234 0.02261 0.02312 0.02393 Eigenvalues --- 0.02447 0.02543 0.02575 0.02593 0.02788 Eigenvalues --- 0.03108 0.03460 0.03793 0.04913 0.05521 Eigenvalues --- 0.05588 0.05841 0.06413 0.06667 0.07455 Eigenvalues --- 0.07973 0.08607 0.09220 0.10493 0.11032 Eigenvalues --- 0.12765 0.13259 0.15197 0.15729 0.15786 Eigenvalues --- 0.15901 0.15984 0.15999 0.16019 0.16112 Eigenvalues --- 0.16446 0.17343 0.18611 0.20483 0.20739 Eigenvalues --- 0.21909 0.22051 0.22313 0.22740 0.23195 Eigenvalues --- 0.23900 0.24101 0.24333 0.24557 0.24964 Eigenvalues --- 0.24995 0.25911 0.26065 0.26933 0.27960 Eigenvalues --- 0.28818 0.29754 0.30939 0.31792 0.32343 Eigenvalues --- 0.32868 0.33645 0.34407 0.34667 0.34982 Eigenvalues --- 0.35043 0.35326 0.35371 0.35392 0.35472 Eigenvalues --- 0.35522 0.35580 0.35668 0.35857 0.35977 Eigenvalues --- 0.36068 0.36264 0.36377 0.40260 0.41888 Eigenvalues --- 0.42555 0.42782 0.44041 0.46116 0.46271 Eigenvalues --- 0.46647 0.47408 0.48198 0.48732 0.49940 Eigenvalues --- 0.50609 0.51465 0.51922 0.53083 0.53613 Eigenvalues --- 0.54503 0.56348 0.57064 0.59137 0.60254 Eigenvalues --- 0.64752 0.67506 1.29337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.36831357D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69444416D-03 Quartic linear search produced a step of -0.07419. 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 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 -0.00000 -0.00000 2.60749 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74667 -0.00000 -0.00000 -0.00000 -0.00000 2.74667 R13 2.45454 0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 -0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 0.00000 -0.00000 2.79902 R24 2.78017 0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 -0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 -0.00000 0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 -0.00000 0.00000 0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 -0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 0.00000 -0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 -0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 -0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 0.00000 -0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 -0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 -0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 -0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 -0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28106 A8 1.95535 -0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 -0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 -0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 -0.00000 0.00000 2.21142 A14 2.14510 -0.00000 -0.00000 0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 -0.00000 0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95976 -0.00000 -0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 -0.00000 -0.00000 0.00000 0.00000 1.97043 A22 2.00848 0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00471 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 -0.00000 -0.00000 -0.00000 2.12810 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-0.00000 -0.00000 0.00000 0.00000 -0.00009 D95 -0.00031 -0.00000 -0.00000 0.00000 0.00000 -0.00031 D96 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14156 D97 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13992 0.00000 -0.00000 0.00000 0.00000 3.13993 D100 -0.00105 0.00000 -0.00000 0.00000 0.00000 -0.00105 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D103 3.14108 0.00000 -0.00000 0.00000 0.00000 3.14109 D104 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D107 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 -0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.739534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704794 5.287707 7.303583 2 9 0 -1.133232 7.891021 3.766159 3 9 0 3.822621 9.715655 3.919594 4 8 0 3.136747 5.682791 4.877080 5 1 0 3.383824 5.429994 3.961526 6 7 0 5.344241 7.383654 0.976037 7 7 0 4.519310 5.987246 2.532650 8 7 0 5.005882 7.108911 3.116838 9 7 0 2.010131 7.549703 8.469474 10 7 0 -0.422639 9.362528 15.450259 11 6 0 4.742435 6.202928 1.250422 12 6 0 5.487714 7.927045 2.170916 13 6 0 4.928924 7.269534 4.559357 14 6 0 3.522455 6.995618 5.054908 15 6 0 2.376027 8.048019 4.911739 16 6 0 1.037596 7.525847 4.551435 17 6 0 0.081583 8.356630 4.102369 18 6 0 0.274827 9.788518 4.207938 19 6 0 1.550925 10.216015 4.186979 20 6 0 2.585983 9.400623 4.372460 21 6 0 3.025149 7.624224 6.286465 22 6 0 2.275307 6.935000 7.356405 23 6 0 1.066973 5.490194 8.883083 24 6 0 1.322289 6.746499 9.352204 25 6 0 0.939911 7.292735 10.667427 26 6 0 0.257242 6.517348 11.611129 27 6 0 -0.095382 7.044512 12.840511 28 6 0 0.232992 8.368266 13.148853 29 6 0 0.915106 9.152660 12.215143 30 6 0 1.262748 8.615151 10.987712 31 6 0 -0.129893 8.918743 14.422276 32 1 0 4.461200 5.483675 0.494681 33 1 0 5.921493 8.890475 2.393954 34 1 0 0.833420 6.470154 4.665992 35 1 0 -0.580674 10.406775 4.473398 36 1 0 3.628643 8.430170 6.690210 37 1 0 0.550476 4.677664 9.371296 38 1 0 -0.004000 5.489064 11.389871 39 1 0 -0.624031 6.435993 13.564918 40 1 0 1.169361 10.178737 12.454544 41 1 0 1.790939 9.216267 10.258598 42 1 0 5.264847 8.271413 4.807236 43 1 0 5.590736 6.540288 5.033371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229245 0.000000 3 F 5.961819 5.283304 0.000000 4 O 2.845083 4.933877 4.201332 0.000000 5 H 3.742823 5.147681 4.308270 0.981423 0.000000 6 N 7.594498 7.071058 4.051924 4.794174 4.071016 7 N 5.583247 6.090742 4.038567 2.738708 1.908284 8 N 5.634074 6.222703 2.973153 2.936994 2.482606 9 N 2.563037 5.667310 5.355173 4.202371 5.167378 10 N 9.354062 11.797816 12.292402 11.747417 12.725760 11 C 6.834153 6.610753 4.506639 4.000178 3.129431 12 C 6.900787 6.810508 3.004919 4.229308 3.723964 13 C 4.674765 6.145335 2.759839 2.414663 2.475610 14 C 3.358182 4.913048 2.962708 1.379822 1.914649 15 C 3.713596 3.694848 2.420329 2.484794 2.961860 16 C 3.609535 2.337200 3.598728 2.812354 3.200841 17 C 4.722379 1.343728 3.984435 4.133233 4.414729 18 C 5.646691 2.403808 3.560238 5.049290 5.359414 19 C 5.833104 3.575945 2.341464 4.851926 5.129946 20 C 5.126797 4.059441 1.354107 3.792131 4.070788 21 C 2.870048 4.869831 3.257624 2.401662 3.216929 22 C 1.744090 5.042021 4.683790 2.908119 3.875442 23 C 1.715412 6.065293 7.077028 4.513216 5.439958 24 C 2.543862 6.208334 6.676885 4.944742 5.919672 25 C 3.990067 7.230724 7.727471 6.398916 7.376423 26 C 4.707694 8.084797 9.060949 7.371259 8.335123 27 C 6.081494 9.172653 10.102895 8.701561 9.672017 28 C 6.769286 9.493643 9.994003 9.168740 10.147322 29 C 6.299595 8.784802 8.808333 8.415632 9.384829 30 C 4.983984 7.643030 7.597522 7.032100 8.000718 31 C 8.199164 10.752475 11.250055 10.594956 11.573455 32 H 7.348287 6.913433 5.481557 4.582493 3.630790 33 H 7.407087 7.256100 2.722822 4.920361 4.568586 34 H 3.018999 2.587717 4.475009 2.443321 2.843021 35 H 6.279982 2.671053 4.491476 6.024799 6.383386 36 H 3.735303 5.613929 3.060459 3.328286 4.062845 37 H 2.445413 6.676682 8.112295 5.281767 6.153005 38 H 4.433766 8.072517 9.397453 7.233137 8.164628 39 H 6.778371 9.919278 11.115807 9.496805 10.454668 40 H 7.123290 9.274891 8.949837 9.027851 9.979266 41 H 4.916617 7.242846 6.675334 6.577035 7.518395 42 H 5.273350 6.493378 2.225704 3.351813 3.511003 43 H 4.671548 6.974385 3.801274 2.604187 2.692965 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203382 6.631978 6.149759 0.000000 10 N 15.705921 14.236573 13.662390 7.611574 0.000000 11 C 1.353356 1.319247 2.091344 7.835433 15.436853 12 C 1.320452 2.198062 1.340252 7.204707 14.605952 13 C 3.609113 2.433020 1.453473 4.887419 12.313878 14 C 4.484046 2.893496 2.443257 3.775367 11.367909 15 C 4.974075 3.807953 3.319598 3.611050 10.982753 16 C 5.599186 4.308726 4.240189 4.037007 11.148544 17 C 6.198081 5.269860 5.174630 4.841698 11.403537 18 C 6.475146 5.939015 5.545600 5.117056 11.271987 19 C 5.720285 5.424997 4.768231 5.065555 11.466685 20 C 4.817867 4.332874 3.561523 4.532443 11.479150 21 C 5.799716 4.359281 3.772981 2.408599 9.944047 22 C 7.094275 5.403924 5.045811 1.298885 8.870303 23 C 9.187034 7.245253 7.168321 2.302650 7.767993 24 C 9.313552 7.569922 7.251206 1.377489 6.861097 25 C 10.645630 8.982816 8.577722 2.458129 5.386656 26 C 11.820881 10.043157 9.749488 3.742776 4.826614 27 C 13.056426 11.343067 10.980749 4.877946 3.505864 28 C 13.239025 11.693825 11.180688 5.071967 2.591308 29 C 12.209183 10.805591 10.182854 4.218837 3.507075 30 C 10.881582 9.433936 8.844799 2.834658 4.828398 31 C 14.598767 13.098548 12.548490 6.472234 1.157322 32 H 2.149741 2.100067 3.132695 8.594972 16.203910 33 H 2.148073 3.227087 2.129524 7.349038 14.523702 34 H 5.898963 4.286040 4.496369 4.125113 11.235832 35 H 7.515013 7.022007 6.627653 5.553716 11.027552 36 H 6.057248 4.903720 4.051111 2.561363 9.696424 37 H 10.039071 8.014595 8.054803 3.345517 7.736193 38 H 11.859220 9.957855 9.806421 4.102642 5.627231 39 H 13.964178 12.180569 11.887435 5.843176 3.487072 40 H 12.529894 11.279837 10.551563 4.847628 3.489265 41 H 10.106947 8.806864 8.110582 2.454882 5.645765 42 H 3.933511 3.308623 2.067830 4.952376 12.116599 43 H 4.151384 2.776223 2.082903 5.064233 12.354646 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612092 1.516165 0.000000 15 C 4.733866 4.148414 2.692118 1.562800 0.000000 16 C 5.135429 5.062744 3.899769 2.590203 1.481175 17 C 5.873294 5.756849 4.988721 3.820901 2.452508 18 C 6.446928 5.898198 5.303716 4.366319 2.817750 19 C 5.908804 4.980181 4.497921 3.874427 2.430282 20 C 4.962123 3.929157 3.172672 2.669600 1.471204 21 C 5.507348 4.805587 2.594815 1.469419 1.578237 22 C 6.626136 6.180049 3.870023 2.618385 2.688001 23 C 8.501442 8.398475 6.064266 4.790680 4.901802 24 C 8.810888 8.385425 6.021027 4.834206 4.745741 25 C 10.214052 9.657928 7.295292 6.185320 5.980036 26 C 11.294250 10.884058 8.492225 7.339918 7.191247 27 C 12.587410 12.074356 9.688746 8.585263 8.365424 28 C 12.907224 12.178747 9.850809 8.844019 8.517347 29 C 11.982257 11.103936 8.846919 7.919601 7.529558 30 C 10.617997 9.801007 7.521655 6.551895 6.203103 31 C 14.304299 13.514318 11.206636 10.236486 9.873607 32 H 1.080538 3.135849 4.464263 4.895190 5.516721 33 H 3.149723 1.079865 2.881252 4.052967 4.429367 34 H 5.197878 5.478174 4.174151 2.767360 2.220290 35 H 7.509687 6.948080 6.340769 5.367478 3.807618 36 H 5.982678 4.912566 2.752879 2.177941 2.208630 37 H 9.265395 9.315593 7.003096 5.730338 5.880441 38 H 11.218141 11.004172 8.611605 7.405225 7.360637 39 H 13.435033 13.015374 10.612739 9.482974 9.299274 40 H 12.413954 11.378545 9.215843 8.391895 7.930316 41 H 9.946798 8.985480 6.791029 5.916741 5.504184 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891546 3.182351 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640146 3.737817 4.070468 3.646718 2.647994 22 C 3.122320 4.173991 4.696523 4.618987 3.883264 23 C 4.786222 5.660624 6.400004 6.679893 6.159916 24 C 4.871942 5.629621 6.067498 6.226505 5.782659 25 C 6.121212 6.705862 6.956742 7.135482 6.839544 26 C 7.173932 7.732741 8.093707 8.394745 8.132321 27 C 8.379982 8.837877 9.065756 9.362284 9.189606 28 C 8.675981 9.047758 9.053111 9.244798 9.144802 29 C 7.835429 8.194237 8.057891 8.123202 8.022531 30 C 6.531687 6.990703 6.951123 6.992551 6.791868 31 C 10.036767 10.337367 10.259288 10.453198 10.421467 32 H 5.687599 6.360058 7.060147 6.670668 5.822035 33 H 5.510842 6.108046 5.998488 4.906511 3.911567 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391351 4.388036 3.711107 2.720457 37 H 5.619652 6.443309 7.270286 7.651886 7.172028 38 H 7.210937 7.831854 8.375154 8.754627 8.441111 39 H 9.229933 9.681248 9.980002 10.342375 10.178139 40 H 8.337524 8.617549 8.304153 8.276449 8.242109 41 H 5.999730 6.446707 6.263909 6.158056 5.942449 42 H 4.300111 5.231666 5.249864 4.237854 2.939466 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615093 2.219683 1.365124 0.000000 25 C 4.863223 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445946 6.306961 5.213024 4.269805 2.795349 29 C 6.475927 5.511398 4.953721 3.761892 2.419786 30 C 5.117590 4.127297 3.772685 2.484008 1.398425 31 C 8.821649 7.723131 6.623450 5.703780 4.229335 32 H 6.339476 7.346273 9.049094 9.481730 10.915903 33 H 5.014363 6.460996 8.788462 8.612000 9.788732 34 H 2.959981 3.087627 4.335749 4.719740 6.058482 35 H 4.902221 5.340560 6.806823 6.389182 7.097565 36 H 1.084787 2.123880 4.473734 3.903873 4.933689 37 H 4.931775 3.482872 1.079503 2.208198 2.944522 38 H 6.307092 4.853331 2.725981 2.737201 2.160120 39 H 8.228262 6.870284 5.066914 4.650971 3.402260 40 H 6.929263 6.142961 5.894765 4.629056 3.402270 41 H 4.453731 3.723106 4.037300 2.672253 2.142747 42 H 2.761017 4.149893 6.478415 6.206921 7.348791 43 H 3.054078 4.067475 6.032198 6.075729 7.344313 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929676 13.252100 13.650153 12.783015 11.407890 33 H 11.075729 12.195938 12.177832 11.026713 9.779181 34 H 6.969156 8.247139 8.713338 8.012003 6.689505 35 H 8.171717 9.030443 8.948804 7.984033 7.003172 36 H 6.264237 7.322199 7.297146 6.197593 4.909196 37 H 2.913293 4.249064 5.290678 5.314697 4.315546 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401634 3.866608 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144574 1.082559 42 H 8.628199 9.735032 9.742254 8.635620 7.371108 43 H 8.468387 9.671484 9.894845 8.959010 7.647922 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464790 4.164851 0.000000 34 H 10.104881 5.615494 6.075245 0.000000 35 H 10.069639 8.092441 6.992956 4.187331 0.000000 36 H 8.611047 6.910829 4.891509 3.968928 5.151658 37 H 6.630388 9.733330 9.761091 5.043110 7.621786 38 H 4.579740 11.774685 11.296352 6.846485 8.506117 39 H 2.672691 14.056941 13.177966 9.017550 9.920924 40 H 2.673503 13.263413 11.200796 8.632959 8.173941 41 H 4.595033 10.788726 8.889333 6.303588 6.364779 42 H 11.044059 5.197641 2.576500 4.785607 6.232282 43 H 11.248741 4.794996 3.549549 4.771996 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628198 2.245097 0.000000 39 H 8.326078 4.696558 2.451926 0.000000 40 H 6.506389 6.336500 4.950084 4.296198 0.000000 41 H 4.090048 4.788003 4.288779 4.949116 2.476870 42 H 2.499592 7.481375 8.878812 10.711893 8.882128 43 H 3.188507 6.905880 8.532950 10.555638 9.373402 41 42 43 41 H 0.000000 42 H 6.532850 0.000000 43 H 6.993019 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193393 0.0637136 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8030681774 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000016 -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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1161 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 1163 227. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001100 0.000000112 -0.000000459 2 9 0.000000644 0.000001972 -0.000000350 3 9 0.000001494 -0.000000263 0.000000451 4 8 -0.000000608 0.000000007 -0.000000191 5 1 -0.000000467 -0.000000043 -0.000000129 6 7 0.000000702 -0.000000509 0.000000565 7 7 -0.000000095 -0.000000263 0.000000004 8 7 0.000000467 -0.000000595 0.000000540 9 7 -0.000000198 -0.000000188 0.000000042 10 7 -0.000000194 -0.000000518 -0.000000742 11 6 0.000000094 -0.000000320 -0.000000042 12 6 0.000000745 -0.000000756 0.000000408 13 6 0.000000068 -0.000000774 0.000000155 14 6 -0.000000086 -0.000000428 0.000000025 15 6 0.000000507 0.000000192 0.000000198 16 6 0.000000315 0.000000841 -0.000000195 17 6 0.000000583 0.000001062 -0.000000220 18 6 0.000001504 0.000001512 0.000000069 19 6 0.000001506 0.000000551 0.000000335 20 6 0.000000920 0.000000259 0.000000409 21 6 -0.000000025 -0.000000212 0.000000112 22 6 -0.000000270 -0.000000233 -0.000000003 23 6 -0.000001119 0.000000255 -0.000000534 24 6 -0.000000684 0.000000025 -0.000000255 25 6 -0.000000591 -0.000000042 -0.000000206 26 6 -0.000001082 0.000000193 -0.000000468 27 6 -0.000001016 0.000000183 -0.000000359 28 6 -0.000000565 -0.000000132 -0.000000009 29 6 -0.000000069 -0.000000308 0.000000158 30 6 -0.000000093 -0.000000350 0.000000015 31 6 -0.000000564 0.000000189 0.000000466 32 1 -0.000000084 -0.000000068 -0.000000059 33 1 0.000001187 -0.000000940 0.000000743 34 1 -0.000000214 0.000000922 -0.000000383 35 1 0.000001515 0.000001547 0.000000081 36 1 0.000000350 -0.000000535 0.000000408 37 1 -0.000001615 0.000000331 -0.000000640 38 1 -0.000001527 0.000000229 -0.000000662 39 1 -0.000001399 0.000000234 -0.000000537 40 1 0.000000374 -0.000000443 0.000000288 41 1 0.000000282 -0.000000368 0.000000136 42 1 0.000000591 -0.000001021 0.000000537 43 1 -0.000000183 -0.000001306 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001972 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000766 RMS 0.000000072 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 29 33 88 104 106 108 DE= -1.82D-11 DEPred=-3.74D-11 R= 4.86D-01 Trust test= 4.86D-01 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00098 0.00245 0.00273 0.00384 0.00829 Eigenvalues --- 0.00996 0.01348 0.01512 0.01650 0.01815 Eigenvalues --- 0.01849 0.01969 0.02007 0.02014 0.02084 Eigenvalues --- 0.02117 0.02165 0.02175 0.02191 0.02206 Eigenvalues --- 0.02222 0.02234 0.02262 0.02313 0.02396 Eigenvalues --- 0.02445 0.02542 0.02584 0.02598 0.02771 Eigenvalues --- 0.03059 0.03528 0.03783 0.04924 0.05547 Eigenvalues --- 0.05570 0.05826 0.06428 0.06667 0.07457 Eigenvalues --- 0.07967 0.08576 0.09196 0.10310 0.11490 Eigenvalues --- 0.12785 0.13302 0.15289 0.15717 0.15778 Eigenvalues --- 0.15909 0.15978 0.15999 0.16014 0.16104 Eigenvalues --- 0.16429 0.17316 0.18730 0.20481 0.20671 Eigenvalues --- 0.21938 0.22171 0.22285 0.22769 0.23252 Eigenvalues --- 0.23793 0.24078 0.24351 0.24487 0.24953 Eigenvalues --- 0.24987 0.25861 0.25994 0.26746 0.27688 Eigenvalues --- 0.28735 0.29774 0.30733 0.31691 0.32367 Eigenvalues --- 0.32922 0.33587 0.34288 0.34415 0.34989 Eigenvalues --- 0.35054 0.35326 0.35390 0.35408 0.35470 Eigenvalues --- 0.35493 0.35569 0.35639 0.35863 0.35926 Eigenvalues --- 0.36060 0.36231 0.36340 0.40083 0.41920 Eigenvalues --- 0.42550 0.42779 0.43112 0.46132 0.46312 Eigenvalues --- 0.46654 0.47524 0.48206 0.48708 0.49324 Eigenvalues --- 0.50580 0.51193 0.51695 0.52688 0.53391 Eigenvalues --- 0.54489 0.56163 0.56594 0.59069 0.60052 Eigenvalues --- 0.64687 0.67810 1.29077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.83084054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.76982820D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74667 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98243 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95975 -0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 -0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 -0.00000 0.00000 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2.10098 A63 2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 A64 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A65 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A66 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A67 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A69 2.09607 0.00000 0.00000 0.00000 0.00000 2.09607 A70 2.09108 0.00000 0.00000 0.00000 0.00000 2.09108 A71 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A72 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A73 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A74 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A75 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A76 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 A77 3.14197 -0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.01023 0.00000 0.00000 0.00000 0.00000 0.01023 D2 3.12738 0.00000 0.00000 0.00000 0.00000 3.12739 D3 -0.00897 -0.00000 0.00000 0.00000 0.00000 -0.00897 D4 3.13821 -0.00000 0.00000 0.00001 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0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13993 0.00000 0.00000 0.00001 0.00001 3.13993 D100 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.272023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704783 5.287714 7.303581 2 9 0 -1.133236 7.890974 3.766130 3 9 0 3.822595 9.715658 3.919581 4 8 0 3.136758 5.682794 4.877085 5 1 0 3.383841 5.429996 3.961534 6 7 0 5.344256 7.383665 0.976046 7 7 0 4.519323 5.987258 2.532659 8 7 0 5.005888 7.108926 3.116847 9 7 0 2.010128 7.549707 8.469476 10 7 0 -0.422607 9.362522 15.450274 11 6 0 4.742452 6.202937 1.250431 12 6 0 5.487721 7.927059 2.170924 13 6 0 4.928921 7.269552 4.559364 14 6 0 3.522452 6.995626 5.054910 15 6 0 2.376014 8.048014 4.911731 16 6 0 1.037591 7.525826 4.551421 17 6 0 0.081571 8.356596 4.102346 18 6 0 0.274799 9.788488 4.207911 19 6 0 1.550893 10.215996 4.186956 20 6 0 2.585959 9.400617 4.372446 21 6 0 3.025134 7.624233 6.286462 22 6 0 2.275298 6.935006 7.356404 23 6 0 1.066967 5.490199 8.883083 24 6 0 1.322286 6.746503 9.352206 25 6 0 0.939914 7.292737 10.667431 26 6 0 0.257186 6.517373 11.611108 27 6 0 -0.095430 7.044535 12.840493 28 6 0 0.233011 8.368265 13.148863 29 6 0 0.915182 9.152638 12.215178 30 6 0 1.262816 8.615131 10.987744 31 6 0 -0.129866 8.918740 14.422289 32 1 0 4.461224 5.483681 0.494691 33 1 0 5.921495 8.890492 2.393964 34 1 0 0.833425 6.470131 4.665980 35 1 0 -0.580710 10.406736 4.473365 36 1 0 3.628617 8.430187 6.690207 37 1 0 0.550474 4.677668 9.371299 38 1 0 -0.004114 5.489108 11.389826 39 1 0 -0.624126 6.436034 13.564881 40 1 0 1.169489 10.178697 12.454600 41 1 0 1.791052 9.216230 10.258648 42 1 0 5.264835 8.271435 4.807243 43 1 0 5.590736 6.540312 5.033384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229233 0.000000 3 F 5.961818 5.283303 0.000000 4 O 2.845087 4.933875 4.201330 0.000000 5 H 3.742828 5.147677 4.308266 0.981423 0.000000 6 N 7.594503 7.071056 4.051918 4.794175 4.071017 7 N 5.583251 6.090731 4.038557 2.738708 1.908282 8 N 5.634079 6.222702 2.973149 2.936995 2.482607 9 N 2.563037 5.667333 5.355178 4.202371 5.167379 10 N 9.354062 11.797868 12.292410 11.747417 12.725760 11 C 6.834156 6.610743 4.506629 4.000178 3.129431 12 C 6.900792 6.810511 3.004917 4.229310 3.723965 13 C 4.674770 6.145335 2.759839 2.414663 2.475609 14 C 3.358185 4.913047 2.962707 1.379822 1.914648 15 C 3.713590 3.694848 2.420330 2.484793 2.961859 16 C 3.609526 2.337200 3.598727 2.812353 3.200838 17 C 4.722368 1.343727 3.984434 4.133232 4.414726 18 C 5.646680 2.403808 3.560238 5.049289 5.359411 19 C 5.833095 3.575944 2.341465 4.851923 5.129942 20 C 5.126793 4.059441 1.354107 3.792130 4.070786 21 C 2.870049 4.869832 3.257626 2.401663 3.216929 22 C 1.744090 5.042028 4.683792 2.908121 3.875444 23 C 1.715412 6.065297 7.077030 4.513219 5.439961 24 C 2.543862 6.208353 6.676889 4.944743 5.919674 25 C 3.990067 7.230754 7.727476 6.398917 7.376425 26 C 4.707695 8.084785 9.060948 7.371263 8.335128 27 C 6.081495 9.172653 10.102895 8.701565 9.672020 28 C 6.769286 9.493689 9.994010 9.168741 10.147324 29 C 6.299595 8.784887 8.808347 8.415629 9.384827 30 C 4.983984 7.643113 7.597536 7.032098 8.000716 31 C 8.199165 10.752524 11.250063 10.594956 11.573455 32 H 7.348289 6.913418 5.481546 4.582493 3.630790 33 H 7.407092 7.256109 2.722827 4.920364 4.568587 34 H 3.018992 2.587717 4.475008 2.443319 2.843018 35 H 6.279968 2.671054 4.491476 6.024797 6.383383 36 H 3.735305 5.613931 3.060463 3.328287 4.062845 37 H 2.445413 6.676686 8.112297 5.281771 6.153010 38 H 4.433767 8.072461 9.397446 7.233144 8.164635 39 H 6.778373 9.919253 11.115803 9.496810 10.454673 40 H 7.123290 9.275006 8.949857 9.027847 9.979263 41 H 4.916615 7.242966 6.675355 6.577028 7.518390 42 H 5.273354 6.493380 2.225708 3.351813 3.511002 43 H 4.671555 6.974383 3.801276 2.604184 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631976 6.149757 0.000000 10 N 15.705918 14.236568 13.662382 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204707 14.605946 13 C 3.609113 2.433019 1.453472 4.887414 12.313866 14 C 4.484046 2.893494 2.443258 3.775367 11.367906 15 C 4.974076 3.807949 3.319599 3.611056 10.982764 16 C 5.599186 4.308718 4.240188 4.037023 11.148571 17 C 6.198080 5.269850 5.174629 4.841717 11.403577 18 C 6.475145 5.939006 5.545600 5.117074 11.272026 19 C 5.720283 5.424988 4.768229 5.065567 11.466711 20 C 4.817865 4.332866 3.561521 4.532451 11.479164 21 C 5.799716 4.359280 3.772981 2.408598 9.944045 22 C 7.094277 5.403923 5.045812 1.298885 8.870303 23 C 9.187037 7.245255 7.168323 2.302650 7.767993 24 C 9.313553 7.569922 7.251205 1.377489 6.861097 25 C 10.645630 8.982815 8.577719 2.458129 5.386656 26 C 11.820884 10.043161 9.749492 3.742776 4.826613 27 C 13.056427 11.343069 10.980751 4.877946 3.505862 28 C 13.239023 11.693821 11.180682 5.071967 2.591308 29 C 12.209179 10.805584 10.182842 4.218836 3.507076 30 C 10.881578 9.433929 8.844787 2.834656 4.828398 31 C 14.598764 13.098544 12.548483 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203910 33 H 2.148074 3.227087 2.129524 7.349037 14.523694 34 H 5.898962 4.286032 4.496368 4.125130 11.235860 35 H 7.515013 7.021998 6.627652 5.553734 11.027598 36 H 6.057248 4.903719 4.051112 2.561357 9.696414 37 H 10.039075 8.014598 8.054806 3.345516 7.736193 38 H 11.859225 9.957863 9.806432 4.102643 5.627230 39 H 13.964181 12.180574 11.887441 5.843177 3.487070 40 H 12.529887 11.279826 10.551545 4.847626 3.489266 41 H 10.106940 8.806851 8.110562 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952369 12.116583 43 H 4.151384 2.776224 2.082902 5.064223 12.354625 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612094 1.516165 0.000000 15 C 4.733863 4.148418 2.692118 1.562799 0.000000 16 C 5.135423 5.062748 3.899768 2.590203 1.481176 17 C 5.873285 5.756852 4.988721 3.820901 2.452508 18 C 6.446921 5.898202 5.303716 4.366318 2.817750 19 C 5.908796 4.980183 4.497921 3.874425 2.430281 20 C 4.962116 3.929159 3.172672 2.669599 1.471204 21 C 5.507347 4.805589 2.594816 1.469419 1.578237 22 C 6.626136 6.180051 3.870022 2.618386 2.688002 23 C 8.501445 8.398478 6.064267 4.790682 4.901802 24 C 8.810889 8.385426 6.021024 4.834206 4.745744 25 C 10.214052 9.657926 7.295286 6.185319 5.980043 26 C 11.294252 10.884061 8.492230 7.339920 7.191241 27 C 12.587412 12.074358 9.688747 8.585265 8.365421 28 C 12.907223 12.178743 9.850799 8.844018 8.517357 29 C 11.982254 11.103927 8.846898 7.919596 7.529579 30 C 10.617995 9.800998 7.521633 6.551891 6.203125 31 C 14.304297 13.514313 11.206624 10.236483 9.873617 32 H 1.080538 3.135850 4.464264 4.895188 5.516716 33 H 3.149724 1.079865 2.881251 4.052969 4.429375 34 H 5.197871 5.478177 4.174151 2.767360 2.220291 35 H 7.509680 6.948085 6.340769 5.367477 3.807618 36 H 5.982678 4.912567 2.752881 2.177942 2.208629 37 H 9.265400 9.315597 7.003098 5.730340 5.880440 38 H 11.218145 11.004181 8.611621 7.405230 7.360619 39 H 13.435036 13.015379 10.612748 9.482978 9.299264 40 H 12.413950 11.378532 9.215813 8.391889 7.930346 41 H 9.946792 8.985466 6.790995 5.916732 5.504219 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891548 3.182351 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448722 0.000000 19 C 2.762847 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737818 4.070469 3.646717 2.647994 22 C 3.122326 4.173997 4.696527 4.618989 3.883266 23 C 4.786224 5.660626 6.400004 6.679891 6.159916 24 C 4.871954 5.629637 6.067510 6.226512 5.782664 25 C 6.121230 6.705885 6.956764 7.135496 6.839552 26 C 7.173925 7.732729 8.093691 8.394732 8.132314 27 C 8.379981 8.837876 9.065750 9.362278 9.189603 28 C 8.676005 9.047792 9.053144 9.244820 9.144814 29 C 7.835475 8.194305 8.057960 8.123251 8.022558 30 C 6.531735 6.990772 6.951193 6.992601 6.791897 31 C 10.036792 10.337405 10.259324 10.453223 10.421481 32 H 5.687590 6.360045 7.060136 6.670656 5.822027 33 H 5.510849 6.108055 5.998498 4.906521 3.911575 34 H 1.081342 2.107538 3.396083 3.843921 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391352 4.388037 3.711107 2.720457 37 H 5.619654 6.443311 7.270286 7.651884 7.172028 38 H 7.210905 7.831807 8.375104 8.754590 8.441090 39 H 9.229919 9.681226 9.979975 10.342355 10.178127 40 H 8.337587 8.617643 8.304253 8.276521 8.242149 41 H 5.999800 6.446809 6.264018 6.158137 5.942495 42 H 4.300113 5.231668 5.249867 4.237857 2.939468 43 H 4.683445 5.875084 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025385 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269806 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346273 9.049097 9.481731 10.915904 33 H 5.014365 6.460998 8.788465 8.612001 9.788730 34 H 2.959984 3.087635 4.335755 4.719754 6.058501 35 H 4.902219 5.340562 6.806820 6.389194 7.097587 36 H 1.084787 2.123878 4.473733 3.903869 4.933683 37 H 4.931776 3.482871 1.079503 2.208197 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402270 41 H 4.453726 3.723103 4.037299 2.672252 2.142747 42 H 2.761017 4.149891 6.478414 6.206915 7.348782 43 H 3.054079 4.067472 6.032198 6.075722 7.344302 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929677 13.252101 13.650154 12.783015 11.407890 33 H 11.075733 12.195939 12.177826 11.026702 9.779170 34 H 6.969153 8.247143 8.713364 8.012048 6.689552 35 H 8.171695 9.030433 8.948842 7.984117 7.003254 36 H 6.264238 7.322197 7.297138 6.197578 4.909179 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628202 9.735031 9.742241 8.635595 7.371083 43 H 8.468396 9.671487 9.894828 8.958974 7.647886 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464783 4.164852 0.000000 34 H 10.104909 5.615484 6.075250 0.000000 35 H 10.069681 8.092430 6.992966 4.187330 0.000000 36 H 8.611038 6.910828 4.891511 3.968931 5.151656 37 H 6.630389 9.733334 9.761094 5.043116 7.621782 38 H 4.579740 11.774686 11.296362 6.846458 8.506055 39 H 2.672690 14.056942 13.177971 9.017542 9.920888 40 H 2.673502 13.263413 11.200779 8.633018 8.174063 41 H 4.595034 10.788725 8.889315 6.303653 6.364908 42 H 11.044044 5.197641 2.576500 4.785608 6.232285 43 H 11.248722 4.794998 3.549547 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628205 2.245095 0.000000 39 H 8.326080 4.696559 2.451927 0.000000 40 H 6.506368 6.336501 4.950084 4.296197 0.000000 41 H 4.090022 4.788002 4.288778 4.949116 2.476871 42 H 2.499593 7.481375 8.878827 10.711899 8.882093 43 H 3.188510 6.905881 8.532979 10.555653 9.373351 41 42 43 41 H 0.000000 42 H 6.532811 0.000000 43 H 6.992962 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193386 0.0637134 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8026353796 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000036 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3437 2663. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1162 226. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 4 cycles NFock= 4 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 -0.000001035 0.000000182 -0.000000415 2 9 0.000000415 0.000001841 -0.000000431 3 9 0.000001100 -0.000000364 0.000000658 4 8 -0.000000652 -0.000000139 -0.000000041 5 1 -0.000000549 -0.000000081 -0.000000181 6 7 0.000000687 -0.000000503 0.000000079 7 7 -0.000000030 -0.000000337 0.000000155 8 7 0.000000217 -0.000000812 0.000000054 9 7 -0.000000237 -0.000000155 0.000000033 10 7 -0.000000408 -0.000000133 0.000000029 11 6 0.000000158 -0.000000189 0.000000269 12 6 0.000000768 -0.000000721 0.000000822 13 6 0.000000152 -0.000000853 0.000000377 14 6 0.000000195 -0.000000314 0.000000063 15 6 0.000000409 0.000000341 -0.000000118 16 6 0.000000297 0.000000780 -0.000000148 17 6 0.000000833 0.000001730 -0.000000062 18 6 0.000001218 0.000000863 0.000000057 19 6 0.000001568 0.000000908 0.000000339 20 6 0.000001379 0.000000171 0.000000294 21 6 0.000000097 -0.000000397 0.000000295 22 6 -0.000000379 -0.000000131 -0.000000159 23 6 -0.000001219 0.000000155 -0.000000413 24 6 -0.000000671 0.000000001 -0.000000289 25 6 -0.000000654 -0.000000013 -0.000000201 26 6 -0.000001115 0.000000074 -0.000000383 27 6 -0.000001042 0.000000055 -0.000000446 28 6 -0.000000474 -0.000000150 -0.000000220 29 6 -0.000000003 -0.000000272 0.000000070 30 6 -0.000000094 -0.000000199 0.000000033 31 6 -0.000000391 -0.000000168 -0.000000147 32 1 -0.000000043 0.000000024 -0.000000018 33 1 0.000001182 -0.000000929 0.000000639 34 1 -0.000000176 0.000000883 -0.000000344 35 1 0.000001574 0.000001636 0.000000047 36 1 0.000000422 -0.000000618 0.000000247 37 1 -0.000001595 0.000000301 -0.000000706 38 1 -0.000001519 0.000000260 -0.000000588 39 1 -0.000001400 0.000000166 -0.000000555 40 1 0.000000399 -0.000000397 0.000000248 41 1 0.000000258 -0.000000334 0.000000241 42 1 0.000000588 -0.000001018 0.000000509 43 1 -0.000000229 -0.000001145 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001841 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000049 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 29 33 88 104 106 109 DE= -3.77D-11 DEPred=-1.27D-11 R= 2.97D+00 Trust test= 2.97D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00105 0.00249 0.00267 0.00356 0.00784 Eigenvalues --- 0.01053 0.01340 0.01525 0.01647 0.01814 Eigenvalues --- 0.01850 0.01963 0.01993 0.02007 0.02085 Eigenvalues --- 0.02117 0.02166 0.02174 0.02189 0.02208 Eigenvalues --- 0.02222 0.02234 0.02256 0.02316 0.02394 Eigenvalues --- 0.02454 0.02546 0.02578 0.02600 0.02759 Eigenvalues --- 0.03011 0.03506 0.03804 0.04943 0.05576 Eigenvalues --- 0.05587 0.05806 0.06453 0.06695 0.07461 Eigenvalues --- 0.07955 0.08574 0.09184 0.10195 0.11352 Eigenvalues --- 0.12798 0.13093 0.15310 0.15723 0.15793 Eigenvalues --- 0.15898 0.15978 0.15999 0.16013 0.16111 Eigenvalues --- 0.16373 0.17255 0.18799 0.20474 0.20811 Eigenvalues --- 0.21951 0.22233 0.22284 0.22767 0.23251 Eigenvalues --- 0.23803 0.24070 0.24348 0.24490 0.24951 Eigenvalues --- 0.24983 0.25824 0.25991 0.26810 0.27459 Eigenvalues --- 0.28706 0.29804 0.30616 0.31696 0.32367 Eigenvalues --- 0.32978 0.33593 0.34373 0.34495 0.34985 Eigenvalues --- 0.35059 0.35318 0.35385 0.35426 0.35469 Eigenvalues --- 0.35496 0.35571 0.35638 0.35868 0.35933 Eigenvalues --- 0.36055 0.36228 0.36345 0.40122 0.42097 Eigenvalues --- 0.42468 0.42759 0.43340 0.46135 0.46318 Eigenvalues --- 0.46667 0.47589 0.48230 0.48820 0.49360 Eigenvalues --- 0.50591 0.51082 0.51718 0.52728 0.53387 Eigenvalues --- 0.54530 0.56244 0.56503 0.59025 0.60061 Eigenvalues --- 0.64659 0.67936 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.71363883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04551038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98243 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 -0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28107 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 -0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 -0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 A26 2.03505 0.00000 0.00000 0.00000 0.00000 2.03505 A27 2.15078 -0.00000 0.00000 0.00000 0.00000 2.15078 A28 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A29 2.08160 -0.00000 0.00000 -0.00000 -0.00000 2.08160 A30 2.10304 0.00000 0.00000 -0.00000 -0.00000 2.10304 A31 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A32 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A33 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A34 2.10896 -0.00000 0.00000 -0.00000 -0.00000 2.10896 A35 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A36 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A37 2.02556 0.00000 0.00000 0.00000 0.00000 2.02556 A38 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 A39 2.17560 -0.00000 0.00000 -0.00000 -0.00000 2.17560 A40 2.14205 -0.00000 0.00000 -0.00000 -0.00000 2.14205 A41 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 A42 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A43 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A44 2.18862 -0.00000 0.00000 0.00000 0.00000 2.18862 A45 2.02806 -0.00000 0.00000 -0.00000 -0.00000 2.02805 A46 2.15008 -0.00000 0.00000 -0.00000 -0.00000 2.15008 A47 1.93212 -0.00000 0.00000 -0.00000 -0.00000 1.93212 A48 1.93849 0.00000 0.00000 0.00000 0.00000 1.93849 A49 1.98904 0.00000 0.00000 0.00000 0.00000 1.98904 A50 2.19543 -0.00000 0.00000 -0.00000 -0.00000 2.19543 A51 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A52 1.93426 -0.00000 0.00000 -0.00000 -0.00000 1.93426 A53 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A54 2.24818 0.00000 0.00000 0.00000 0.00000 2.24818 A55 1.99302 0.00000 0.00000 0.00000 0.00000 1.99302 A56 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A57 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A58 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A59 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A60 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A61 2.10898 -0.00000 0.00000 -0.00000 -0.00000 2.10898 A62 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A63 2.07323 -0.00000 0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A66 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A68 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 -0.00000 0.00000 -0.00000 -0.00000 2.09607 A70 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A71 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A74 2.07541 0.00000 0.00000 0.00000 0.00000 2.07542 A75 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A76 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A77 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.01023 0.00000 0.00000 0.00000 0.00000 0.01023 D2 3.12739 0.00000 0.00000 0.00000 0.00000 3.12739 D3 -0.00897 -0.00000 0.00000 0.00000 0.00000 -0.00897 D4 3.13821 -0.00000 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-2.56499 D41 2.45232 0.00000 0.00000 0.00000 0.00000 2.45232 D42 -0.07057 -0.00000 0.00000 -0.00000 -0.00000 -0.07057 D43 0.09847 -0.00000 0.00000 -0.00000 -0.00000 0.09847 D44 2.66864 0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35732 -0.00000 0.00000 -0.00000 -0.00000 -2.35732 D46 0.21285 -0.00000 0.00000 -0.00000 -0.00000 0.21285 D47 -2.86659 -0.00000 0.00000 -0.00000 -0.00000 -2.86660 D48 0.28901 -0.00000 0.00000 -0.00000 -0.00000 0.28901 D49 -0.27285 -0.00000 0.00000 -0.00000 -0.00000 -0.27285 D50 2.88275 0.00000 0.00000 0.00000 0.00000 2.88275 D51 2.30172 0.00000 0.00000 -0.00000 -0.00000 2.30172 D52 -0.82586 0.00000 0.00000 -0.00000 -0.00000 -0.82586 D53 0.05896 0.00000 0.00000 0.00000 0.00000 0.05896 D54 3.05693 0.00000 0.00000 0.00000 0.00000 3.05693 D55 -2.49214 -0.00000 0.00000 -0.00000 -0.00000 -2.49214 D56 0.50583 -0.00000 0.00000 -0.00000 -0.00000 0.50583 D57 1.22439 -0.00000 0.00000 0.00000 0.00000 1.22439 D58 -2.06083 0.00000 0.00000 0.00000 0.00000 -2.06083 D59 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0.00000 0.00000 0.00000 1.22915 D78 -1.93829 0.00000 0.00000 0.00001 0.00001 -1.93828 D79 -2.70129 -0.00000 0.00000 0.00000 0.00000 -2.70129 D80 0.41446 0.00000 0.00000 0.00000 0.00000 0.41447 D81 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D82 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13551 D83 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D84 -0.00012 -0.00000 0.00000 0.00000 0.00000 -0.00012 D85 -3.12569 -0.00000 0.00000 0.00000 0.00000 -3.12568 D86 0.01596 -0.00000 0.00000 0.00000 0.00000 0.01596 D87 0.01625 0.00000 0.00000 0.00000 0.00000 0.01625 D88 -3.12529 0.00000 0.00000 0.00000 0.00000 -3.12529 D89 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D90 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D91 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D92 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D100 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.475679D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704792 5.287711 7.303582 2 9 0 -1.133237 7.890982 3.766149 3 9 0 3.822599 9.715659 3.919584 4 8 0 3.136760 5.682794 4.877086 5 1 0 3.383844 5.429994 3.961534 6 7 0 5.344243 7.383663 0.976039 7 7 0 4.519325 5.987252 2.532658 8 7 0 5.005887 7.108923 3.116842 9 7 0 2.010132 7.549706 8.469476 10 7 0 -0.422622 9.362525 15.450267 11 6 0 4.742448 6.202931 1.250428 12 6 0 5.487710 7.927058 2.170917 13 6 0 4.928924 7.269551 4.559360 14 6 0 3.522457 6.995624 5.054909 15 6 0 2.376019 8.048014 4.911733 16 6 0 1.037594 7.525829 4.551428 17 6 0 0.081573 8.356602 4.102360 18 6 0 0.274804 9.788492 4.207927 19 6 0 1.550899 10.216000 4.186968 20 6 0 2.585964 9.400619 4.372451 21 6 0 3.025143 7.624231 6.286463 22 6 0 2.275305 6.935004 7.356405 23 6 0 1.066973 5.490197 8.883083 24 6 0 1.322290 6.746502 9.352205 25 6 0 0.939914 7.292737 10.667429 26 6 0 0.257188 6.517371 11.611107 27 6 0 -0.095431 7.044534 12.840490 28 6 0 0.233003 8.368266 13.148858 29 6 0 0.915172 9.152641 12.215173 30 6 0 1.262810 8.615133 10.987740 31 6 0 -0.129878 8.918742 14.422282 32 1 0 4.461220 5.483673 0.494690 33 1 0 5.921480 8.890494 2.393952 34 1 0 0.833427 6.470134 4.665986 35 1 0 -0.580703 10.406743 4.473383 36 1 0 3.628627 8.430184 6.690206 37 1 0 0.550479 4.677666 9.371298 38 1 0 -0.004106 5.489105 11.389826 39 1 0 -0.624125 6.436031 13.564878 40 1 0 1.169474 10.178702 12.454593 41 1 0 1.791043 9.216233 10.258643 42 1 0 5.264838 8.271434 4.807236 43 1 0 5.590741 6.540312 5.033378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229230 0.000000 3 F 5.961817 5.283303 0.000000 4 O 2.845085 4.933878 4.201331 0.000000 5 H 3.742825 5.147684 4.308270 0.981423 0.000000 6 N 7.594498 7.071056 4.051921 4.794173 4.071015 7 N 5.583249 6.090743 4.038566 2.738708 1.908283 8 N 5.634077 6.222705 2.973153 2.936994 2.482606 9 N 2.563037 5.667320 5.355175 4.202371 5.167378 10 N 9.354062 11.797839 12.292406 11.747416 12.725759 11 C 6.834153 6.610751 4.506636 4.000177 3.129430 12 C 6.900788 6.810507 3.004917 4.229307 3.723962 13 C 4.674769 6.145336 2.759840 2.414663 2.475608 14 C 3.358184 4.913049 2.962708 1.379822 1.914649 15 C 3.713591 3.694848 2.420329 2.484793 2.961860 16 C 3.609525 2.337200 3.598727 2.812354 3.200842 17 C 4.722367 1.343727 3.984434 4.133233 4.414732 18 C 5.646678 2.403808 3.560237 5.049290 5.359416 19 C 5.833095 3.575945 2.341464 4.851926 5.129947 20 C 5.126792 4.059441 1.354107 3.792131 4.070789 21 C 2.870049 4.869831 3.257626 2.401662 3.216929 22 C 1.744090 5.042022 4.683791 2.908119 3.875443 23 C 1.715412 6.065286 7.077028 4.513217 5.439959 24 C 2.543862 6.208338 6.676886 4.944742 5.919673 25 C 3.990067 7.230734 7.727473 6.398916 7.376424 26 C 4.707695 8.084766 9.060945 7.371261 8.335125 27 C 6.081495 9.172631 10.102892 8.701563 9.672018 28 C 6.769286 9.493663 9.994007 9.168740 10.147323 29 C 6.299595 8.784859 8.808343 8.415629 9.384827 30 C 4.983984 7.643088 7.597533 7.032098 8.000716 31 C 8.199164 10.752497 11.250059 10.594955 11.573455 32 H 7.348286 6.913431 5.481555 4.582492 3.630790 33 H 7.407088 7.256099 2.722820 4.920361 4.568585 34 H 3.018992 2.587717 4.475008 2.443320 2.843021 35 H 6.279967 2.671053 4.491476 6.024799 6.383388 36 H 3.735305 5.613928 3.060461 3.328287 4.062845 37 H 2.445412 6.676675 8.112294 5.281768 6.153006 38 H 4.433766 8.072447 9.397444 7.233142 8.164632 39 H 6.778372 9.919232 11.115800 9.496808 10.454671 40 H 7.123290 9.274976 8.949853 9.027847 9.979263 41 H 4.916616 7.242940 6.675352 6.577029 7.518391 42 H 5.273355 6.493378 2.225705 3.351813 3.511001 43 H 4.671556 6.974386 3.801275 2.604187 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631977 6.149758 0.000000 10 N 15.705919 14.236571 13.662386 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436852 12 C 1.320452 2.198062 1.340252 7.204706 14.605948 13 C 3.609113 2.433019 1.453472 4.887416 12.313872 14 C 4.484045 2.893495 2.443257 3.775367 11.367908 15 C 4.974073 3.807953 3.319598 3.611054 10.982760 16 C 5.599182 4.308725 4.240188 4.037016 11.148559 17 C 6.198079 5.269861 5.174632 4.841706 11.403555 18 C 6.475145 5.939016 5.545602 5.117062 11.272003 19 C 5.720285 5.424999 4.768233 5.065559 11.466695 20 C 4.817865 4.332874 3.561524 4.532446 11.479157 21 C 5.799715 4.359282 3.772981 2.408598 9.944046 22 C 7.094275 5.403924 5.045812 1.298885 8.870303 23 C 9.187034 7.245254 7.168323 2.302650 7.767993 24 C 9.313551 7.569922 7.251206 1.377489 6.861097 25 C 10.645629 8.982816 8.577720 2.458129 5.386656 26 C 11.820881 10.043161 9.749492 3.742776 4.826613 27 C 13.056425 11.343070 10.980752 4.877946 3.505863 28 C 13.239023 11.693823 11.180685 5.071967 2.591308 29 C 12.209180 10.805587 10.182846 4.218837 3.507076 30 C 10.881579 9.433932 8.844791 2.834657 4.828398 31 C 14.598764 13.098546 12.548486 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594971 16.203910 33 H 2.148073 3.227087 2.129524 7.349036 14.523698 34 H 5.898958 4.286037 4.496367 4.125124 11.235849 35 H 7.515012 7.022008 6.627654 5.553723 11.027572 36 H 6.057248 4.903720 4.051112 2.561360 9.696419 37 H 10.039071 8.014596 8.054805 3.345517 7.736194 38 H 11.859222 9.957862 9.806432 4.102643 5.627230 39 H 13.964179 12.180574 11.887442 5.843176 3.487071 40 H 12.529889 11.279830 10.551550 4.847627 3.489266 41 H 10.106942 8.806856 8.110568 2.454880 5.645766 42 H 3.933511 3.308623 2.067830 4.952373 12.116591 43 H 4.151385 2.776223 2.082903 5.064228 12.354634 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612091 1.516165 0.000000 15 C 4.733864 4.148413 2.692118 1.562800 0.000000 16 C 5.135426 5.062742 3.899769 2.590204 1.481175 17 C 5.873292 5.756848 4.988721 3.820902 2.452507 18 C 6.446928 5.898197 5.303716 4.366319 2.817749 19 C 5.908805 4.980181 4.497921 3.874427 2.430282 20 C 4.962122 3.929156 3.172672 2.669600 1.471204 21 C 5.507347 4.805587 2.594816 1.469419 1.578238 22 C 6.626135 6.180049 3.870023 2.618385 2.688002 23 C 8.501442 8.398475 6.064268 4.790681 4.901800 24 C 8.810888 8.385424 6.021026 4.834206 4.745742 25 C 10.214051 9.657926 7.295290 6.185320 5.980040 26 C 11.294250 10.884060 8.492233 7.339920 7.191239 27 C 12.587410 12.074357 9.688751 8.585265 8.365418 28 C 12.907223 12.178744 9.850804 8.844018 8.517353 29 C 11.982255 11.103929 8.846904 7.919597 7.529575 30 C 10.617996 9.801000 7.521639 6.551892 6.203121 31 C 14.304298 13.514315 11.206630 10.236484 9.873613 32 H 1.080538 3.135850 4.464263 4.895189 5.516719 33 H 3.149723 1.079865 2.881252 4.052966 4.429366 34 H 5.197872 5.478171 4.174151 2.767360 2.220290 35 H 7.509687 6.948080 6.340769 5.367478 3.807618 36 H 5.982678 4.912566 2.752880 2.177941 2.208630 37 H 9.265395 9.315593 7.003099 5.730339 5.880438 38 H 11.218142 11.004179 8.611623 7.405229 7.360618 39 H 13.435033 13.015377 10.612751 9.482977 9.299262 40 H 12.413952 11.378535 9.215820 8.391891 7.930341 41 H 9.946795 8.985468 6.791002 5.916734 5.504215 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891547 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349249 1.330643 0.000000 21 C 2.640147 3.737816 4.070467 3.646717 2.647994 22 C 3.122322 4.173992 4.696521 4.618986 3.883264 23 C 4.786219 5.660618 6.399996 6.679887 6.159913 24 C 4.871946 5.629624 6.067498 6.226504 5.782660 25 C 6.121220 6.705869 6.956748 7.135485 6.839546 26 C 7.173917 7.732715 8.093678 8.394723 8.132309 27 C 8.379972 8.837859 9.065734 9.362267 9.189597 28 C 8.675994 9.047772 9.053123 9.244806 9.144807 29 C 7.835463 8.194284 8.057938 8.123235 8.022550 30 C 6.531723 6.990751 6.951172 6.992586 6.791890 31 C 10.036780 10.337384 10.259303 10.453208 10.421473 32 H 5.687596 6.360056 7.060147 6.670668 5.822034 33 H 5.510840 6.108044 5.998487 4.906511 3.911566 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391349 4.388034 3.711104 2.720456 37 H 5.619649 6.443302 7.270278 7.651879 7.172025 38 H 7.210899 7.831797 8.375094 8.754584 8.441087 39 H 9.229911 9.681211 9.979961 10.342345 10.178122 40 H 8.337574 8.617619 8.304228 8.276503 8.242140 41 H 5.999788 6.446788 6.263995 6.158120 5.942487 42 H 4.300111 5.231666 5.249864 4.237854 2.939466 43 H 4.683446 5.875086 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346272 9.049094 9.481730 10.915903 33 H 5.014362 6.460995 8.788462 8.611999 9.788730 34 H 2.959983 3.087632 4.335750 4.719747 6.058493 35 H 4.902219 5.340558 6.806813 6.389182 7.097570 36 H 1.084787 2.123879 4.473734 3.903871 4.933686 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307093 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929261 6.142960 5.894766 4.629056 3.402270 41 H 4.453728 3.723105 4.037300 2.672253 2.142747 42 H 2.761018 4.149893 6.478416 6.206919 7.348787 43 H 3.054079 4.067474 6.032201 6.075727 7.344308 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252099 13.650153 12.783016 11.407890 33 H 11.075732 12.195939 12.177828 11.026704 9.779172 34 H 6.969145 8.247134 8.713354 8.012037 6.689541 35 H 8.171681 9.030415 8.948819 7.984091 7.003231 36 H 6.264241 7.322201 7.297142 6.197583 4.909184 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628206 9.735036 9.742248 8.635603 7.371091 43 H 8.468401 9.671493 9.894836 8.958983 7.647894 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464786 4.164851 0.000000 34 H 10.104898 5.615488 6.075242 0.000000 35 H 10.069656 8.092441 6.992955 4.187332 0.000000 36 H 8.611042 6.910829 4.891509 3.968930 5.151654 37 H 6.630389 9.733330 9.761091 5.043110 7.621775 38 H 4.579740 11.774683 11.296360 6.846452 8.506045 39 H 2.672691 14.056939 13.177971 9.017533 9.920872 40 H 2.673502 13.263415 11.200783 8.633006 8.174034 41 H 4.595033 10.788728 8.889318 6.303643 6.364882 42 H 11.044052 5.197641 2.576500 4.785607 6.232282 43 H 11.248730 4.794997 3.549550 4.771996 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628206 2.245096 0.000000 39 H 8.326083 4.696558 2.451927 0.000000 40 H 6.506374 6.336502 4.950084 4.296198 0.000000 41 H 4.090028 4.788003 4.288779 4.949116 2.476871 42 H 2.499593 7.481377 8.878830 10.711904 8.882102 43 H 3.188508 6.905884 8.532982 10.555659 9.373362 41 42 43 41 H 0.000000 42 H 6.532820 0.000000 43 H 6.992972 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193391 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8030077697 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000001 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 3332 3225. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3332 3225. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 Conv=0.40D-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 -0.000001075 0.000000143 -0.000000401 2 9 0.000000636 0.000001976 -0.000000388 3 9 0.000001474 -0.000000223 0.000000504 4 8 -0.000000533 -0.000000093 -0.000000197 5 1 -0.000000552 -0.000000096 -0.000000174 6 7 0.000000744 -0.000000507 0.000000562 7 7 -0.000000217 -0.000000332 0.000000013 8 7 0.000000361 -0.000000629 0.000000417 9 7 -0.000000204 -0.000000193 -0.000000031 10 7 -0.000000290 -0.000000279 -0.000000279 11 6 0.000000144 -0.000000304 0.000000046 12 6 0.000000806 -0.000000667 0.000000360 13 6 0.000000169 -0.000000827 0.000000294 14 6 -0.000000100 -0.000000284 0.000000088 15 6 0.000000497 0.000000119 0.000000280 16 6 0.000000245 0.000000919 -0.000000167 17 6 0.000000680 0.000001112 -0.000000232 18 6 0.000001422 0.000001519 0.000000073 19 6 0.000001398 0.000000461 0.000000319 20 6 0.000001037 0.000000278 0.000000341 21 6 0.000000076 -0.000000202 0.000000002 22 6 -0.000000324 -0.000000120 -0.000000068 23 6 -0.000001164 0.000000189 -0.000000477 24 6 -0.000000729 -0.000000005 -0.000000221 25 6 -0.000000629 -0.000000066 -0.000000221 26 6 -0.000001076 0.000000145 -0.000000472 27 6 -0.000001050 0.000000029 -0.000000382 28 6 -0.000000487 -0.000000114 -0.000000139 29 6 0.000000012 -0.000000247 0.000000029 30 6 -0.000000101 -0.000000280 0.000000020 31 6 -0.000000526 -0.000000034 0.000000186 32 1 -0.000000073 -0.000000039 -0.000000013 33 1 0.000001184 -0.000000960 0.000000738 34 1 -0.000000198 0.000000949 -0.000000357 35 1 0.000001553 0.000001538 0.000000078 36 1 0.000000379 -0.000000600 0.000000380 37 1 -0.000001608 0.000000334 -0.000000632 38 1 -0.000001546 0.000000259 -0.000000637 39 1 -0.000001420 0.000000214 -0.000000540 40 1 0.000000410 -0.000000422 0.000000296 41 1 0.000000287 -0.000000368 0.000000194 42 1 0.000000586 -0.000001037 0.000000517 43 1 -0.000000201 -0.000001252 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001976 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000046 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 29 33 88 104 106 110 DE= -3.27D-11 DEPred=-3.48D-12 R= 9.42D+00 Trust test= 9.42D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00107 0.00234 0.00266 0.00382 0.00808 Eigenvalues --- 0.01036 0.01372 0.01526 0.01651 0.01825 Eigenvalues --- 0.01862 0.01968 0.02003 0.02010 0.02094 Eigenvalues --- 0.02118 0.02165 0.02174 0.02191 0.02209 Eigenvalues --- 0.02224 0.02234 0.02261 0.02320 0.02403 Eigenvalues --- 0.02450 0.02544 0.02582 0.02600 0.02765 Eigenvalues --- 0.03161 0.03610 0.03794 0.04964 0.05601 Eigenvalues --- 0.05630 0.05832 0.06444 0.06708 0.07471 Eigenvalues --- 0.08036 0.08576 0.09207 0.10214 0.11786 Eigenvalues --- 0.12761 0.13177 0.15313 0.15727 0.15816 Eigenvalues --- 0.15901 0.15976 0.15999 0.16013 0.16110 Eigenvalues --- 0.16402 0.17414 0.18893 0.20461 0.20866 Eigenvalues --- 0.21962 0.22276 0.22337 0.22796 0.23286 Eigenvalues --- 0.23768 0.24058 0.24368 0.24490 0.24945 Eigenvalues --- 0.24978 0.25869 0.26000 0.26558 0.27636 Eigenvalues --- 0.28757 0.29835 0.30725 0.31680 0.32354 Eigenvalues --- 0.33083 0.33812 0.34324 0.34471 0.34986 Eigenvalues --- 0.35083 0.35323 0.35384 0.35417 0.35469 Eigenvalues --- 0.35495 0.35579 0.35635 0.35867 0.35937 Eigenvalues --- 0.36060 0.36218 0.36429 0.40086 0.42330 Eigenvalues --- 0.42638 0.42864 0.43875 0.46152 0.46357 Eigenvalues --- 0.46742 0.47786 0.48291 0.48795 0.49239 Eigenvalues --- 0.50650 0.51161 0.51722 0.52782 0.53452 Eigenvalues --- 0.54576 0.56268 0.57087 0.59136 0.60090 Eigenvalues --- 0.64648 0.68020 1.26766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.95252809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07287794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 -0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 -0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95975 0.00000 0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 -0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 -0.00000 0.00000 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3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13993 -0.00000 0.00000 0.00001 0.00001 3.13994 D100 -0.00104 0.00000 0.00000 0.00001 0.00001 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000393 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.913933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704775 5.287723 7.303579 2 9 0 -1.133244 7.890905 3.766101 3 9 0 3.822557 9.715665 3.919565 4 8 0 3.136779 5.682798 4.877098 5 1 0 3.383867 5.429998 3.961549 6 7 0 5.344273 7.383675 0.976055 7 7 0 4.519345 5.987269 2.532672 8 7 0 5.005895 7.108946 3.116855 9 7 0 2.010122 7.549715 8.469476 10 7 0 -0.422561 9.362512 15.450297 11 6 0 4.742480 6.202942 1.250444 12 6 0 5.487725 7.927079 2.170930 13 6 0 4.928918 7.269583 4.559371 14 6 0 3.522452 6.995637 5.054913 15 6 0 2.375998 8.048006 4.911720 16 6 0 1.037584 7.525796 4.551405 17 6 0 0.081554 8.356548 4.102321 18 6 0 0.274759 9.788443 4.207880 19 6 0 1.550847 10.215971 4.186929 20 6 0 2.585925 9.400609 4.372427 21 6 0 3.025118 7.624246 6.286457 22 6 0 2.275289 6.935015 7.356402 23 6 0 1.066962 5.490207 8.883083 24 6 0 1.322281 6.746511 9.352206 25 6 0 0.939916 7.292743 10.667435 26 6 0 0.257095 6.517410 11.611071 27 6 0 -0.095509 7.044569 12.840461 28 6 0 0.233035 8.368263 13.148876 29 6 0 0.915296 9.152605 12.215230 30 6 0 1.262918 8.615101 10.987791 31 6 0 -0.129830 8.918734 14.422308 32 1 0 4.461264 5.483678 0.494707 33 1 0 5.921488 8.890517 2.393966 34 1 0 0.833434 6.470098 4.665967 35 1 0 -0.580760 10.406680 4.473327 36 1 0 3.628585 8.430213 6.690199 37 1 0 0.550478 4.677673 9.371302 38 1 0 -0.004291 5.489176 11.389751 39 1 0 -0.624278 6.436093 13.564817 40 1 0 1.169682 10.178636 12.454687 41 1 0 1.791222 9.216176 10.258724 42 1 0 5.264814 8.271473 4.807243 43 1 0 5.590743 6.540358 5.033400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229212 0.000000 3 F 5.961814 5.283301 0.000000 4 O 2.845089 4.933877 4.201331 0.000000 5 H 3.742828 5.147674 4.308266 0.981423 0.000000 6 N 7.594507 7.071059 4.051919 4.794179 4.071022 7 N 5.583254 6.090726 4.038554 2.738709 1.908285 8 N 5.634084 6.222701 2.973149 2.936997 2.482610 9 N 2.563037 5.667353 5.355180 4.202370 5.167377 10 N 9.354062 11.797929 12.292418 11.747414 12.725758 11 C 6.834159 6.610740 4.506627 4.000181 3.129435 12 C 6.900796 6.810514 3.004921 4.229313 3.723969 13 C 4.674777 6.145334 2.759839 2.414663 2.475611 14 C 3.358187 4.913048 2.962707 1.379822 1.914648 15 C 3.713582 3.694848 2.420329 2.484793 2.961856 16 C 3.609512 2.337200 3.598726 2.812353 3.200834 17 C 4.722350 1.343727 3.984432 4.133233 4.414723 18 C 5.646662 2.403809 3.560238 5.049290 5.359410 19 C 5.833081 3.575944 2.341465 4.851924 5.129941 20 C 5.126784 4.059440 1.354107 3.792130 4.070785 21 C 2.870049 4.869833 3.257626 2.401662 3.216928 22 C 1.744089 5.042032 4.683792 2.908120 3.875442 23 C 1.715412 6.065291 7.077028 4.513219 5.439961 24 C 2.543862 6.208366 6.676890 4.944742 5.919673 25 C 3.990067 7.230781 7.727479 6.398916 7.376423 26 C 4.707695 8.084744 9.060940 7.371265 8.335128 27 C 6.081495 9.172632 10.102890 8.701566 9.672020 28 C 6.769287 9.493737 9.994016 9.168738 10.147321 29 C 6.299595 8.784998 8.808364 8.415624 9.384823 30 C 4.983984 7.643222 7.597553 7.032092 8.000712 31 C 8.199165 10.752581 11.250070 10.594953 11.573453 32 H 7.348291 6.913413 5.481543 4.582495 3.630793 33 H 7.407098 7.256116 2.722835 4.920367 4.568592 34 H 3.018981 2.587716 4.475006 2.443320 2.843012 35 H 6.279946 2.671055 4.491476 6.024798 6.383381 36 H 3.735308 5.613931 3.060462 3.328287 4.062845 37 H 2.445412 6.676680 8.112294 5.281770 6.153009 38 H 4.433767 8.072353 9.397429 7.233150 8.164638 39 H 6.778373 9.919192 11.115792 9.496813 10.454674 40 H 7.123290 9.275166 8.949883 9.027839 9.979257 41 H 4.916615 7.243135 6.675385 6.577019 7.518383 42 H 5.273361 6.493378 2.225706 3.351813 3.511003 43 H 4.671569 6.974384 3.801274 2.604185 2.692967 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355049 0.000000 9 N 8.203383 6.631974 6.149755 0.000000 10 N 15.705918 14.236564 13.662375 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835433 15.436851 12 C 1.320452 2.198062 1.340252 7.204707 14.605942 13 C 3.609113 2.433020 1.453472 4.887409 12.313852 14 C 4.484048 2.893493 2.443258 3.775366 11.367904 15 C 4.974078 3.807945 3.319598 3.611064 10.982781 16 C 5.599187 4.308713 4.240187 4.037038 11.148605 17 C 6.198083 5.269846 5.174629 4.841734 11.403625 18 C 6.475150 5.939003 5.545601 5.117088 11.272073 19 C 5.720288 5.424985 4.768230 5.065576 11.466743 20 C 4.817868 4.332863 3.561522 4.532457 11.479183 21 C 5.799718 4.359279 3.772982 2.408597 9.944045 22 C 7.094279 5.403923 5.045812 1.298885 8.870303 23 C 9.187040 7.245256 7.168326 2.302650 7.767994 24 C 9.313555 7.569922 7.251205 1.377489 6.861097 25 C 10.645632 8.982813 8.577716 2.458129 5.386656 26 C 11.820887 10.043165 9.749499 3.742777 4.826613 27 C 13.056430 11.343071 10.980755 4.877947 3.505863 28 C 13.239024 11.693818 11.180676 5.071967 2.591308 29 C 12.209178 10.805575 10.182827 4.218836 3.507076 30 C 10.881577 9.433920 8.844773 2.834655 4.828398 31 C 14.598765 13.098540 12.548476 6.472234 1.157322 32 H 2.149742 2.100067 3.132695 8.594972 16.203913 33 H 2.148074 3.227087 2.129524 7.349038 14.523689 34 H 5.898961 4.286025 4.496366 4.125148 11.235896 35 H 7.515018 7.021995 6.627653 5.553749 11.027656 36 H 6.057249 4.903718 4.051113 2.561353 9.696406 37 H 10.039079 8.014600 8.054809 3.345516 7.736195 38 H 11.859230 9.957873 9.806449 4.102644 5.627230 39 H 13.964185 12.180580 11.887451 5.843177 3.487070 40 H 12.529885 11.279813 10.551523 4.847625 3.489266 41 H 10.106938 8.806837 8.110539 2.454877 5.645767 42 H 3.933510 3.308622 2.067829 4.952364 12.116568 43 H 4.151383 2.776228 2.082903 5.064214 12.354599 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612096 1.516165 0.000000 15 C 4.733861 4.148421 2.692117 1.562799 0.000000 16 C 5.135420 5.062750 3.899768 2.590203 1.481176 17 C 5.873283 5.756856 4.988720 3.820901 2.452508 18 C 6.446920 5.898207 5.303716 4.366318 2.817750 19 C 5.908796 4.980189 4.497920 3.874425 2.430281 20 C 4.962115 3.929163 3.172671 2.669599 1.471204 21 C 5.507347 4.805591 2.594816 1.469419 1.578237 22 C 6.626137 6.180053 3.870021 2.618386 2.688003 23 C 8.501447 8.398481 6.064270 4.790683 4.901799 24 C 8.810890 8.385427 6.021022 4.834206 4.745748 25 C 10.214053 9.657926 7.295280 6.185319 5.980050 26 C 11.294254 10.884067 8.492242 7.339923 7.191229 27 C 12.587413 12.074361 9.688754 8.585266 8.365415 28 C 12.907223 12.178740 9.850787 8.844016 8.517370 29 C 11.982253 11.103917 8.846870 7.919591 7.529611 30 C 10.617994 9.800989 7.521606 6.551885 6.203159 31 C 14.304297 13.514309 11.206612 10.236481 9.873632 32 H 1.080538 3.135849 4.464264 4.895188 5.516713 33 H 3.149723 1.079865 2.881250 4.052972 4.429380 34 H 5.197866 5.478177 4.174150 2.767361 2.220291 35 H 7.509679 6.948091 6.340768 5.367477 3.807618 36 H 5.982677 4.912569 2.752881 2.177942 2.208630 37 H 9.265402 9.315600 7.003100 5.730341 5.880437 38 H 11.218149 11.004193 8.611649 7.405236 7.360589 39 H 13.435038 13.015386 10.612763 9.482981 9.299248 40 H 12.413947 11.378517 9.215772 8.391881 7.930393 41 H 9.946790 8.985450 6.790949 5.916723 5.504275 42 H 4.147586 2.668041 1.085381 2.173689 2.899329 43 H 3.891550 3.182348 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448722 0.000000 19 C 2.762847 2.371377 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640149 3.737818 4.070468 3.646715 2.647993 22 C 3.122330 4.173999 4.696527 4.618988 3.883266 23 C 4.786221 5.660620 6.399996 6.679884 6.159912 24 C 4.871963 5.629646 6.067516 6.226515 5.782667 25 C 6.121247 6.705906 6.956781 7.135506 6.839559 26 C 7.173903 7.732695 8.093653 8.394702 8.132297 27 C 8.379971 8.837858 9.065727 9.362259 9.189592 28 C 8.676033 9.047830 9.053180 9.244844 9.144828 29 C 7.835539 8.194396 8.058055 8.123318 8.022597 30 C 6.531800 6.990862 6.951286 6.992668 6.791937 31 C 10.036824 10.337449 10.259368 10.453252 10.421498 32 H 5.687586 6.360041 7.060133 6.670654 5.822024 33 H 5.510855 6.108062 5.998508 4.906531 3.911584 34 H 1.081342 2.107538 3.396083 3.843920 3.427140 35 H 3.305243 2.186172 1.088390 2.159200 3.324192 36 H 3.479324 4.391351 4.388035 3.711103 2.720455 37 H 5.619651 6.443305 7.270277 7.651876 7.172024 38 H 7.210846 7.831719 8.375014 8.754524 8.441052 39 H 9.229888 9.681177 9.979920 10.342313 10.178104 40 H 8.337678 8.617774 8.304394 8.276623 8.242208 41 H 5.999904 6.446954 6.264174 6.158252 5.942564 42 H 4.300111 5.231666 5.249865 4.237854 2.939466 43 H 4.683445 5.875084 6.284204 5.526971 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863221 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269806 2.795349 29 C 6.475923 5.511397 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339473 7.346273 9.049099 9.481733 10.915906 33 H 5.014369 6.461001 8.788468 8.612002 9.788730 34 H 2.959987 3.087642 4.335757 4.719769 6.058523 35 H 4.902218 5.340562 6.806809 6.389200 7.097608 36 H 1.084787 2.123877 4.473733 3.903867 4.933679 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870286 5.066915 4.650972 3.402261 40 H 6.929257 6.142959 5.894766 4.629056 3.402271 41 H 4.453723 3.723102 4.037300 2.672251 2.142747 42 H 2.761017 4.149891 6.478416 6.206913 7.348776 43 H 3.054079 4.067472 6.032203 6.075718 7.344292 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929677 13.252102 13.650156 12.783019 11.407894 33 H 11.075740 12.195943 12.177822 11.026690 9.779159 34 H 6.969138 8.247139 8.713395 8.012111 6.689615 35 H 8.171647 9.030404 8.948886 7.984232 7.003366 36 H 6.264243 7.322200 7.297130 6.197561 4.909161 37 H 2.913293 4.249066 5.290680 5.314700 4.315548 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386107 3.865358 3.391147 2.144575 1.082559 42 H 8.628213 9.735037 9.742228 8.635565 7.371053 43 H 8.468417 9.671499 9.894808 8.958924 7.647836 31 32 33 34 35 31 C 0.000000 32 H 15.061733 0.000000 33 H 13.464778 4.164851 0.000000 34 H 10.104943 5.615477 6.075254 0.000000 35 H 10.069734 8.092427 6.992977 4.187331 0.000000 36 H 8.611030 6.910828 4.891513 3.968934 5.151654 37 H 6.630390 9.733336 9.761098 5.043117 7.621771 38 H 4.579740 11.774685 11.296377 6.846405 8.505945 39 H 2.672691 14.056942 13.177980 9.017517 9.920820 40 H 2.673503 13.263418 11.200760 8.633104 8.174238 41 H 4.595034 10.788730 8.889296 6.303748 6.365094 42 H 11.044030 5.197640 2.576498 4.785607 6.232282 43 H 11.248698 4.795001 3.549543 4.771994 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628219 2.245093 0.000000 39 H 8.326088 4.696559 2.451927 0.000000 40 H 6.506344 6.336503 4.950084 4.296197 0.000000 41 H 4.089990 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481377 8.878855 10.711915 8.882048 43 H 3.188510 6.905886 8.533029 10.555682 9.373278 41 42 43 41 H 0.000000 42 H 6.532760 0.000000 43 H 6.992881 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193378 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8021511272 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000056 -0.000049 0.000031 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3435 1154. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2467 2402. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001044 0.000000221 -0.000000390 2 9 0.000000553 0.000001941 -0.000000418 3 9 0.000001390 -0.000000172 0.000000522 4 8 -0.000000606 -0.000000048 -0.000000140 5 1 -0.000000519 -0.000000108 -0.000000229 6 7 0.000000584 -0.000000517 0.000000541 7 7 -0.000000083 -0.000000363 -0.000000011 8 7 0.000000235 -0.000000554 0.000000398 9 7 -0.000000260 -0.000000203 -0.000000139 10 7 -0.000000351 -0.000000168 -0.000000083 11 6 0.000000138 -0.000000437 0.000000011 12 6 0.000000877 -0.000000625 0.000000545 13 6 0.000000287 -0.000000883 0.000000374 14 6 0.000000035 -0.000000298 0.000000090 15 6 0.000000360 0.000000139 -0.000000002 16 6 0.000000393 0.000000800 -0.000000126 17 6 0.000000657 0.000001534 -0.000000123 18 6 0.000001258 0.000000993 0.000000147 19 6 0.000001541 0.000000851 0.000000274 20 6 0.000001088 0.000000152 0.000000377 21 6 0.000000142 -0.000000329 0.000000136 22 6 -0.000000322 -0.000000025 -0.000000097 23 6 -0.000001220 0.000000113 -0.000000407 24 6 -0.000000701 -0.000000051 -0.000000249 25 6 -0.000000661 -0.000000089 -0.000000200 26 6 -0.000001138 0.000000119 -0.000000328 27 6 -0.000000985 0.000000099 -0.000000462 28 6 -0.000000475 -0.000000056 -0.000000126 29 6 -0.000000058 -0.000000385 0.000000060 30 6 -0.000000078 -0.000000091 0.000000116 31 6 -0.000000420 -0.000000229 -0.000000192 32 1 -0.000000065 -0.000000017 -0.000000039 33 1 0.000001152 -0.000000942 0.000000679 34 1 -0.000000186 0.000000938 -0.000000310 35 1 0.000001571 0.000001612 0.000000035 36 1 0.000000437 -0.000000624 0.000000290 37 1 -0.000001613 0.000000313 -0.000000662 38 1 -0.000001520 0.000000246 -0.000000601 39 1 -0.000001386 0.000000174 -0.000000559 40 1 0.000000390 -0.000000403 0.000000248 41 1 0.000000244 -0.000000347 0.000000215 42 1 0.000000591 -0.000001081 0.000000535 43 1 -0.000000233 -0.000001199 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 RMS 0.000000634 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 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 29 33 88 106 111 DE= 1.32D-11 DEPred=-2.91D-11 R=-4.53D-01 Trust test=-4.53D-01 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00120 0.00249 0.00289 0.00421 0.00803 Eigenvalues --- 0.01062 0.01337 0.01537 0.01650 0.01816 Eigenvalues --- 0.01854 0.01965 0.01999 0.02007 0.02099 Eigenvalues --- 0.02118 0.02166 0.02174 0.02195 0.02210 Eigenvalues --- 0.02225 0.02234 0.02263 0.02323 0.02400 Eigenvalues --- 0.02449 0.02545 0.02580 0.02600 0.02758 Eigenvalues --- 0.03048 0.03537 0.03844 0.04966 0.05599 Eigenvalues --- 0.05642 0.05835 0.06451 0.06703 0.07487 Eigenvalues --- 0.08024 0.08591 0.09212 0.10169 0.11587 Eigenvalues --- 0.12810 0.13411 0.15318 0.15729 0.15819 Eigenvalues --- 0.15912 0.15978 0.15999 0.16014 0.16112 Eigenvalues --- 0.16383 0.17334 0.18931 0.20521 0.20967 Eigenvalues --- 0.21963 0.22259 0.22334 0.22812 0.23277 Eigenvalues --- 0.23813 0.24063 0.24373 0.24484 0.24952 Eigenvalues --- 0.24989 0.25844 0.25968 0.26877 0.27512 Eigenvalues --- 0.28879 0.29854 0.30699 0.31733 0.32372 Eigenvalues --- 0.33060 0.33692 0.34321 0.34525 0.35007 Eigenvalues --- 0.35079 0.35323 0.35384 0.35448 0.35467 Eigenvalues --- 0.35496 0.35612 0.35634 0.35871 0.35962 Eigenvalues --- 0.36063 0.36305 0.36404 0.40098 0.42371 Eigenvalues --- 0.42535 0.42817 0.43621 0.46154 0.46294 Eigenvalues --- 0.46710 0.47762 0.48311 0.48863 0.49396 Eigenvalues --- 0.50638 0.51198 0.51692 0.52794 0.53572 Eigenvalues --- 0.54686 0.56288 0.57508 0.59102 0.60024 Eigenvalues --- 0.64741 0.68256 1.27382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.27407374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19741614D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60749 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28106 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 -0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 -0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 A26 2.03505 -0.00000 0.00000 -0.00000 -0.00000 2.03505 A27 2.15078 0.00000 0.00000 0.00000 0.00000 2.15078 A28 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A29 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08160 A30 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A31 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A32 2.08177 -0.00000 0.00000 -0.00000 -0.00000 2.08177 A33 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A34 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A35 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07294 A36 2.08495 0.00000 0.00000 -0.00000 -0.00000 2.08495 A37 2.02556 0.00000 0.00000 0.00000 0.00000 2.02556 A38 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 A39 2.17560 -0.00000 0.00000 -0.00000 -0.00000 2.17560 A40 2.14205 -0.00000 0.00000 -0.00000 -0.00000 2.14205 A41 2.05648 0.00000 0.00000 -0.00000 -0.00000 2.05648 A42 2.11906 -0.00000 0.00000 -0.00000 -0.00000 2.11906 A43 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A44 2.18862 -0.00000 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0.00000 2.45232 D42 -0.07057 -0.00000 0.00000 -0.00000 -0.00000 -0.07057 D43 0.09847 -0.00000 0.00000 -0.00000 -0.00000 0.09847 D44 2.66864 0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35732 0.00000 0.00000 -0.00000 -0.00000 -2.35732 D46 0.21285 0.00000 0.00000 -0.00000 -0.00000 0.21285 D47 -2.86659 -0.00000 0.00000 0.00000 0.00000 -2.86659 D48 0.28901 -0.00000 0.00000 0.00000 0.00000 0.28901 D49 -0.27285 0.00000 0.00000 0.00000 0.00000 -0.27285 D50 2.88275 0.00000 0.00000 0.00000 0.00000 2.88275 D51 2.30172 -0.00000 0.00000 0.00000 0.00000 2.30172 D52 -0.82586 0.00000 0.00000 0.00000 0.00000 -0.82586 D53 0.05896 0.00000 0.00000 -0.00000 -0.00000 0.05896 D54 3.05693 0.00000 0.00000 -0.00000 -0.00000 3.05693 D55 -2.49214 -0.00000 0.00000 -0.00001 -0.00001 -2.49214 D56 0.50583 -0.00000 0.00000 -0.00000 -0.00000 0.50583 D57 1.22439 0.00000 0.00000 -0.00000 -0.00000 1.22438 D58 -2.06083 0.00000 0.00000 -0.00000 -0.00000 -2.06083 D59 -0.20589 0.00000 0.00000 -0.00000 -0.00000 -0.20589 D60 -2.56108 0.00000 0.00000 -0.00000 -0.00000 -2.56108 D61 2.31623 0.00000 0.00000 -0.00000 -0.00000 2.31623 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 0.00000 0.00000 -0.00000 -0.00000 -0.20196 D65 -0.02054 -0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 0.00000 0.00000 -0.00000 -0.00000 -2.83982 D68 0.48939 -0.00000 0.00000 -0.00000 -0.00000 0.48938 D69 0.49329 0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46068 -0.00000 0.00000 -0.00000 -0.00000 -2.46069 D71 -0.26550 -0.00000 0.00000 -0.00000 -0.00000 -0.26551 D72 2.67514 0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74837 0.00000 0.00000 0.00000 0.00000 2.74838 D74 -0.24435 0.00000 0.00000 0.00000 0.00000 -0.24435 D75 -0.10660 0.00000 0.00000 0.00001 0.00001 -0.10659 D76 3.00915 0.00000 0.00000 0.00001 0.00001 3.00916 D77 1.22913 0.00000 0.00000 0.00001 0.00001 1.22914 D78 -1.93830 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-0.00000 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.530792D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704786 5.287717 7.303582 2 9 0 -1.133239 7.890939 3.766122 3 9 0 3.822579 9.715665 3.919579 4 8 0 3.136771 5.682797 4.877092 5 1 0 3.383859 5.429996 3.961543 6 7 0 5.344251 7.383671 0.976047 7 7 0 4.519339 5.987259 2.532666 8 7 0 5.005890 7.108936 3.116849 9 7 0 2.010127 7.549711 8.469476 10 7 0 -0.422589 9.362518 15.450283 11 6 0 4.742464 6.202936 1.250437 12 6 0 5.487711 7.927072 2.170923 13 6 0 4.928922 7.269567 4.559366 14 6 0 3.522455 6.995632 5.054912 15 6 0 2.376009 8.048011 4.911727 16 6 0 1.037590 7.525811 4.551417 17 6 0 0.081565 8.356573 4.102339 18 6 0 0.274781 9.788465 4.207899 19 6 0 1.550872 10.215985 4.186945 20 6 0 2.585944 9.400614 4.372440 21 6 0 3.025131 7.624239 6.286461 22 6 0 2.275298 6.935010 7.356404 23 6 0 1.066969 5.490202 8.883084 24 6 0 1.322285 6.746507 9.352206 25 6 0 0.939914 7.292740 10.667432 26 6 0 0.257134 6.517393 11.611086 27 6 0 -0.095477 7.044553 12.840472 28 6 0 0.233019 8.368264 13.148867 29 6 0 0.915241 9.152620 12.215205 30 6 0 1.262870 8.615115 10.987768 31 6 0 -0.129853 8.918737 14.422296 32 1 0 4.461245 5.483673 0.494700 33 1 0 5.921472 8.890511 2.393957 34 1 0 0.833432 6.470115 4.665979 35 1 0 -0.580733 10.406708 4.473347 36 1 0 3.628607 8.430199 6.690203 37 1 0 0.550481 4.677669 9.371301 38 1 0 -0.004212 5.489145 11.389783 39 1 0 -0.624214 6.436066 13.564842 40 1 0 1.169590 10.178664 12.454646 41 1 0 1.791144 9.216201 10.258689 42 1 0 5.264827 8.271454 4.807240 43 1 0 5.590743 6.540335 5.033388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229223 0.000000 3 F 5.961815 5.283304 0.000000 4 O 2.845087 4.933875 4.201332 0.000000 5 H 3.742827 5.147679 4.308270 0.981423 0.000000 6 N 7.594500 7.071048 4.051921 4.794174 4.071016 7 N 5.583252 6.090734 4.038565 2.738709 1.908284 8 N 5.634080 6.222699 2.973153 2.936995 2.482606 9 N 2.563037 5.667338 5.355175 4.202370 5.167378 10 N 9.354062 11.797889 12.292408 11.747415 12.725759 11 C 6.834155 6.610742 4.506636 4.000178 3.129431 12 C 6.900790 6.810502 3.004917 4.229308 3.723964 13 C 4.674773 6.145334 2.759840 2.414663 2.475608 14 C 3.358185 4.913048 2.962707 1.379822 1.914649 15 C 3.713587 3.694848 2.420329 2.484793 2.961860 16 C 3.609519 2.337200 3.598728 2.812352 3.200839 17 C 4.722360 1.343727 3.984435 4.133232 4.414728 18 C 5.646672 2.403808 3.560238 5.049289 5.359413 19 C 5.833090 3.575945 2.341465 4.851925 5.129945 20 C 5.126788 4.059441 1.354107 3.792130 4.070788 21 C 2.870049 4.869833 3.257624 2.401662 3.216929 22 C 1.744090 5.042028 4.683789 2.908120 3.875443 23 C 1.715412 6.065290 7.077026 4.513218 5.439960 24 C 2.543862 6.208354 6.676886 4.944742 5.919674 25 C 3.990067 7.230759 7.727473 6.398916 7.376424 26 C 4.707695 8.084752 9.060939 7.371263 8.335127 27 C 6.081495 9.172631 10.102888 8.701565 9.672020 28 C 6.769286 9.493704 9.994008 9.168739 10.147322 29 C 6.299595 8.784936 8.808351 8.415626 9.384825 30 C 4.983984 7.643163 7.597540 7.032095 8.000714 31 C 8.199164 10.752544 11.250061 10.594954 11.573454 32 H 7.348288 6.913420 5.481555 4.582493 3.630791 33 H 7.407090 7.256096 2.722821 4.920362 4.568586 34 H 3.018985 2.587717 4.475009 2.443319 2.843018 35 H 6.279960 2.671053 4.491476 6.024798 6.383385 36 H 3.735306 5.613931 3.060458 3.328287 4.062845 37 H 2.445412 6.676679 8.112293 5.281769 6.153008 38 H 4.433767 8.072392 9.397433 7.233147 8.164636 39 H 6.778372 9.919208 11.115792 9.496811 10.454673 40 H 7.123290 9.275083 8.949865 9.027843 9.979260 41 H 4.916615 7.243049 6.675366 6.577024 7.518387 42 H 5.273358 6.493378 2.225706 3.351813 3.511002 43 H 4.671562 6.974383 3.801275 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631976 6.149756 0.000000 10 N 15.705916 14.236567 13.662380 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204705 14.605943 13 C 3.609113 2.433019 1.453472 4.887413 12.313862 14 C 4.484044 2.893495 2.443257 3.775366 11.367906 15 C 4.974072 3.807951 3.319597 3.611059 10.982770 16 C 5.599179 4.308721 4.240186 4.037026 11.148582 17 C 6.198073 5.269854 5.174628 4.841721 11.403593 18 C 6.475139 5.939010 5.545598 5.117078 11.272044 19 C 5.720279 5.424994 4.768229 5.065570 11.466723 20 C 4.817863 4.332872 3.561522 4.532451 11.479170 21 C 5.799714 4.359281 3.772981 2.408598 9.944045 22 C 7.094274 5.403924 5.045811 1.298885 8.870303 23 C 9.187035 7.245256 7.168324 2.302650 7.767993 24 C 9.313551 7.569923 7.251205 1.377489 6.861097 25 C 10.645628 8.982815 8.577718 2.458129 5.386656 26 C 11.820882 10.043164 9.749496 3.742776 4.826613 27 C 13.056425 11.343071 10.980754 4.877946 3.505863 28 C 13.239021 11.693821 11.180680 5.071967 2.591308 29 C 12.209176 10.805581 10.182836 4.218836 3.507075 30 C 10.881576 9.433926 8.844781 2.834656 4.828398 31 C 14.598762 13.098543 12.548481 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594972 16.203911 33 H 2.148074 3.227087 2.129524 7.349034 14.523690 34 H 5.898955 4.286034 4.496366 4.125133 11.235871 35 H 7.515006 7.022002 6.627651 5.553740 11.027623 36 H 6.057247 4.903720 4.051112 2.561357 9.696413 37 H 10.039072 8.014598 8.054806 3.345517 7.736194 38 H 11.859224 9.957869 9.806441 4.102644 5.627230 39 H 13.964179 12.180578 11.887447 5.843177 3.487070 40 H 12.529885 11.279822 10.551535 4.847626 3.489266 41 H 10.106938 8.806847 8.110552 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952369 12.116579 43 H 4.151385 2.776222 2.082903 5.064222 12.354617 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612091 1.516165 0.000000 15 C 4.733863 4.148412 2.692118 1.562800 0.000000 16 C 5.135422 5.062740 3.899768 2.590203 1.481175 17 C 5.873285 5.756844 4.988720 3.820901 2.452508 18 C 6.446921 5.898194 5.303716 4.366318 2.817750 19 C 5.908799 4.980177 4.497921 3.874427 2.430282 20 C 4.962119 3.929155 3.172672 2.669600 1.471204 21 C 5.507347 4.805586 2.594816 1.469419 1.578238 22 C 6.626136 6.180049 3.870022 2.618386 2.688002 23 C 8.501444 8.398476 6.064269 4.790682 4.901800 24 C 8.810888 8.385424 6.021025 4.834206 4.745745 25 C 10.214052 9.657924 7.295286 6.185319 5.980045 26 C 11.294251 10.884062 8.492239 7.339922 7.191232 27 C 12.587411 12.074358 9.688754 8.585265 8.365415 28 C 12.907222 12.178740 9.850796 8.844017 8.517361 29 C 11.982254 11.103921 8.846886 7.919594 7.529594 30 C 10.617994 9.800992 7.521622 6.551888 6.203141 31 C 14.304297 13.514310 11.206621 10.236483 9.873623 32 H 1.080538 3.135850 4.464264 4.895189 5.516717 33 H 3.149724 1.079865 2.881252 4.052966 4.429366 34 H 5.197869 5.478169 4.174150 2.767360 2.220290 35 H 7.509679 6.948077 6.340769 5.367478 3.807618 36 H 5.982678 4.912565 2.752881 2.177942 2.208630 37 H 9.265398 9.315595 7.003100 5.730340 5.880438 38 H 11.218145 11.004185 8.611638 7.405233 7.360601 39 H 13.435035 13.015381 10.612759 9.482979 9.299253 40 H 12.413950 11.378524 9.215795 8.391885 7.930369 41 H 9.946792 8.985457 6.790974 5.916728 5.504247 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737818 4.070469 3.646718 2.647994 22 C 3.122326 4.173997 4.696526 4.618989 3.883265 23 C 4.786220 5.660621 6.399999 6.679888 6.159912 24 C 4.871954 5.629637 6.067510 6.226512 5.782663 25 C 6.121233 6.705889 6.956768 7.135498 6.839552 26 C 7.173907 7.732703 8.093665 8.394713 8.132301 27 C 8.379969 8.837857 9.065731 9.362263 9.189593 28 C 8.676014 9.047804 9.053156 9.244829 9.144818 29 C 7.835504 8.194346 8.058005 8.123283 8.022575 30 C 6.531765 6.990813 6.951238 6.992634 6.791915 31 C 10.036803 10.337420 10.259341 10.453233 10.421486 32 H 5.687591 6.360048 7.060138 6.670661 5.822031 33 H 5.510839 6.108042 5.998485 4.906509 3.911566 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391352 4.388037 3.711106 2.720456 37 H 5.619650 6.443305 7.270280 7.651880 7.172025 38 H 7.210867 7.831752 8.375049 8.754551 8.441067 39 H 9.229895 9.681190 9.979938 10.342328 10.178110 40 H 8.337630 8.617706 8.304323 8.276572 8.242177 41 H 5.999851 6.446881 6.264097 6.158196 5.942529 42 H 4.300112 5.231667 5.249866 4.237857 2.939468 43 H 4.683445 5.875084 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346273 9.049096 9.481731 10.915904 33 H 5.014362 6.460995 8.788463 8.611998 9.788727 34 H 2.959984 3.087635 4.335751 4.719755 6.058505 35 H 4.902221 5.340563 6.806815 6.389195 7.097595 36 H 1.084787 2.123878 4.473734 3.903870 4.933683 37 H 4.931775 3.482872 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478417 6.206917 7.348782 43 H 3.054079 4.067474 6.032202 6.075724 7.344301 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252100 13.650154 12.783018 11.407893 33 H 11.075734 12.195939 12.177822 11.026694 9.779162 34 H 6.969136 8.247132 8.713373 8.012074 6.689579 35 H 8.171665 9.030412 8.948860 7.984174 7.003311 36 H 6.264243 7.322201 7.297137 6.197572 4.909172 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628212 9.735038 9.742239 8.635583 7.371071 43 H 8.468412 9.671499 9.894823 8.958953 7.647865 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464779 4.164852 0.000000 34 H 10.104919 5.615484 6.075241 0.000000 35 H 10.069703 8.092432 6.992953 4.187331 0.000000 36 H 8.611037 6.910829 4.891508 3.968931 5.151658 37 H 6.630389 9.733332 9.761092 5.043112 7.621777 38 H 4.579740 11.774683 11.296367 6.846421 8.505991 39 H 2.672691 14.056940 13.177974 9.017519 9.920845 40 H 2.673502 13.263417 11.200767 8.633057 8.174152 41 H 4.595033 10.788730 8.889303 6.303698 6.365005 42 H 11.044041 5.197641 2.576500 4.785608 6.232285 43 H 11.248715 4.794997 3.549551 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628214 2.245094 0.000000 39 H 8.326087 4.696558 2.451927 0.000000 40 H 6.506358 6.336503 4.950084 4.296197 0.000000 41 H 4.090008 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481377 8.878845 10.711912 8.882074 43 H 3.188510 6.905885 8.533011 10.555675 9.373318 41 42 43 41 H 0.000000 42 H 6.532788 0.000000 43 H 6.992924 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193385 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8026289923 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000023 0.000022 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 809. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2265 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 809. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1760 1321. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001066 0.000000090 -0.000000454 2 9 0.000000502 0.000001909 -0.000000387 3 9 0.000001383 -0.000000253 0.000000525 4 8 -0.000000533 -0.000000123 -0.000000195 5 1 -0.000000563 -0.000000057 -0.000000128 6 7 0.000000739 -0.000000469 0.000000429 7 7 -0.000000205 -0.000000514 0.000000115 8 7 0.000000370 -0.000000625 0.000000288 9 7 -0.000000272 -0.000000155 0.000000052 10 7 -0.000000363 -0.000000208 -0.000000102 11 6 0.000000232 -0.000000070 0.000000113 12 6 0.000000741 -0.000000779 0.000000315 13 6 0.000000090 -0.000000831 0.000000397 14 6 -0.000000034 -0.000000335 0.000000082 15 6 0.000000442 0.000000126 0.000000223 16 6 0.000000201 0.000000890 -0.000000216 17 6 0.000000911 0.000001334 -0.000000152 18 6 0.000001293 0.000001318 0.000000081 19 6 0.000001335 0.000000739 0.000000324 20 6 0.000001219 0.000000135 0.000000369 21 6 0.000000078 -0.000000255 0.000000056 22 6 -0.000000349 -0.000000174 -0.000000075 23 6 -0.000001159 0.000000217 -0.000000484 24 6 -0.000000669 0.000000055 -0.000000240 25 6 -0.000000614 -0.000000018 -0.000000213 26 6 -0.000001073 0.000000124 -0.000000543 27 6 -0.000001113 -0.000000112 -0.000000402 28 6 -0.000000473 -0.000000179 -0.000000239 29 6 0.000000099 -0.000000130 -0.000000041 30 6 -0.000000076 -0.000000372 -0.000000034 31 6 -0.000000510 0.000000009 0.000000237 32 1 -0.000000062 -0.000000014 0.000000020 33 1 0.000001173 -0.000000991 0.000000719 34 1 -0.000000183 0.000000963 -0.000000364 35 1 0.000001609 0.000001542 0.000000063 36 1 0.000000386 -0.000000601 0.000000340 37 1 -0.000001592 0.000000334 -0.000000677 38 1 -0.000001560 0.000000289 -0.000000622 39 1 -0.000001447 0.000000215 -0.000000527 40 1 0.000000421 -0.000000410 0.000000314 41 1 0.000000289 -0.000000367 0.000000226 42 1 0.000000583 -0.000001014 0.000000513 43 1 -0.000000180 -0.000001234 0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001909 RMS 0.000000638 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 0.000000058 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 29 33 88 104 106 112 DE= -2.27D-12 DEPred=-8.53D-12 R= 2.67D-01 Trust test= 2.67D-01 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00080 0.00181 0.00271 0.00381 0.00804 Eigenvalues --- 0.01041 0.01309 0.01553 0.01648 0.01823 Eigenvalues --- 0.01866 0.01952 0.02008 0.02022 0.02085 Eigenvalues --- 0.02117 0.02165 0.02173 0.02199 0.02210 Eigenvalues --- 0.02226 0.02234 0.02261 0.02314 0.02382 Eigenvalues --- 0.02448 0.02545 0.02576 0.02600 0.02761 Eigenvalues --- 0.03110 0.03498 0.03774 0.04968 0.05617 Eigenvalues --- 0.05677 0.05853 0.06410 0.06696 0.07473 Eigenvalues --- 0.08033 0.08584 0.09235 0.10233 0.11815 Eigenvalues --- 0.12772 0.13238 0.15360 0.15742 0.15803 Eigenvalues --- 0.15916 0.15976 0.15999 0.16014 0.16113 Eigenvalues --- 0.16431 0.17471 0.18981 0.20404 0.21008 Eigenvalues --- 0.21985 0.22298 0.22312 0.22835 0.23331 Eigenvalues --- 0.23793 0.24076 0.24393 0.24498 0.24935 Eigenvalues --- 0.24959 0.25880 0.26038 0.26468 0.27701 Eigenvalues --- 0.28881 0.29860 0.30687 0.31725 0.32411 Eigenvalues --- 0.33167 0.33965 0.34328 0.34480 0.35013 Eigenvalues --- 0.35133 0.35311 0.35382 0.35433 0.35473 Eigenvalues --- 0.35511 0.35584 0.35639 0.35872 0.35943 Eigenvalues --- 0.36065 0.36209 0.36455 0.40071 0.42406 Eigenvalues --- 0.42574 0.42781 0.44484 0.46242 0.46340 Eigenvalues --- 0.46834 0.48011 0.48312 0.48819 0.49413 Eigenvalues --- 0.50806 0.51299 0.51699 0.52816 0.53608 Eigenvalues --- 0.54891 0.56342 0.58293 0.60013 0.60546 Eigenvalues --- 0.64581 0.68197 1.24636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-6.27902664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22009 0.77991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 -0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 -0.00000 0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 -0.00000 0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 -0.00000 0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 -0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 -0.00000 0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 -0.00000 0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 -0.00000 0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 0.00000 -0.00000 2.05676 R31 2.51455 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00181 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 -0.00000 3.14116 D111 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 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 0.000022 0.000004 NO Predicted change in Energy=-2.787927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704786 5.287720 7.303582 2 9 0 -1.133242 7.890916 3.766116 3 9 0 3.822565 9.715668 3.919572 4 8 0 3.136778 5.682798 4.877096 5 1 0 3.383868 5.429996 3.961547 6 7 0 5.344256 7.383674 0.976049 7 7 0 4.519348 5.987262 2.532671 8 7 0 5.005893 7.108943 3.116851 9 7 0 2.010125 7.549714 8.469476 10 7 0 -0.422576 9.362515 15.450290 11 6 0 4.742474 6.202937 1.250441 12 6 0 5.487711 7.927079 2.170923 13 6 0 4.928921 7.269578 4.559368 14 6 0 3.522455 6.995636 5.054912 15 6 0 2.376003 8.048008 4.911724 16 6 0 1.037588 7.525801 4.551413 17 6 0 0.081558 8.356556 4.102333 18 6 0 0.274767 9.788450 4.207891 19 6 0 1.550855 10.215976 4.186938 20 6 0 2.585932 9.400612 4.372434 21 6 0 3.025126 7.624244 6.286459 22 6 0 2.275296 6.935013 7.356404 23 6 0 1.066969 5.490204 8.883084 24 6 0 1.322285 6.746509 9.352206 25 6 0 0.939915 7.292742 10.667432 26 6 0 0.257101 6.517407 11.611072 27 6 0 -0.095507 7.044566 12.840460 28 6 0 0.233026 8.368264 13.148871 29 6 0 0.915281 9.152608 12.215223 30 6 0 1.262907 8.615105 10.987785 31 6 0 -0.129842 8.918736 14.422301 32 1 0 4.461258 5.483671 0.494706 33 1 0 5.921468 8.890521 2.393956 34 1 0 0.833436 6.470103 4.665976 35 1 0 -0.580751 10.406689 4.473339 36 1 0 3.628597 8.430208 6.690200 37 1 0 0.550486 4.677669 9.371303 38 1 0 -0.004276 5.489170 11.389755 39 1 0 -0.624270 6.436088 13.564818 40 1 0 1.169659 10.178643 12.454676 41 1 0 1.791205 9.216182 10.258717 42 1 0 5.264820 8.271468 4.807239 43 1 0 5.590746 6.540351 5.033393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229216 0.000000 3 F 5.961814 5.283303 0.000000 4 O 2.845087 4.933876 4.201332 0.000000 5 H 3.742827 5.147679 4.308271 0.981423 0.000000 6 N 7.594501 7.071050 4.051921 4.794174 4.071017 7 N 5.583253 6.090735 4.038565 2.738709 1.908284 8 N 5.634081 6.222701 2.973153 2.936995 2.482607 9 N 2.563037 5.667342 5.355176 4.202370 5.167378 10 N 9.354062 11.797905 12.292412 11.747414 12.725758 11 C 6.834156 6.610743 4.506636 4.000179 3.129432 12 C 6.900791 6.810504 3.004918 4.229309 3.723964 13 C 4.674775 6.145334 2.759840 2.414663 2.475609 14 C 3.358186 4.913048 2.962708 1.379822 1.914649 15 C 3.713585 3.694848 2.420329 2.484793 2.961860 16 C 3.609514 2.337200 3.598727 2.812353 3.200839 17 C 4.722354 1.343727 3.984434 4.133232 4.414728 18 C 5.646666 2.403808 3.560238 5.049289 5.359414 19 C 5.833085 3.575944 2.341465 4.851925 5.129946 20 C 5.126786 4.059440 1.354107 3.792131 4.070789 21 C 2.870049 4.869833 3.257624 2.401662 3.216929 22 C 1.744089 5.042028 4.683790 2.908120 3.875443 23 C 1.715412 6.065288 7.077026 4.513219 5.439961 24 C 2.543862 6.208356 6.676887 4.944742 5.919673 25 C 3.990067 7.230765 7.727474 6.398916 7.376424 26 C 4.707695 8.084733 9.060936 7.371264 8.335128 27 C 6.081495 9.172618 10.102886 8.701565 9.672020 28 C 6.769286 9.493716 9.994010 9.168738 10.147322 29 C 6.299595 8.784971 8.808357 8.415624 9.384824 30 C 4.983984 7.643198 7.597547 7.032093 8.000713 31 C 8.199165 10.752558 11.250064 10.594953 11.573454 32 H 7.348288 6.913421 5.481554 4.582493 3.630791 33 H 7.407092 7.256098 2.722823 4.920362 4.568587 34 H 3.018982 2.587717 4.475008 2.443319 2.843017 35 H 6.279953 2.671054 4.491476 6.024798 6.383385 36 H 3.735307 5.613931 3.060459 3.328287 4.062845 37 H 2.445412 6.676677 8.112293 5.281769 6.153008 38 H 4.433767 8.072349 9.397427 7.233149 8.164637 39 H 6.778372 9.919181 11.115789 9.496812 10.454674 40 H 7.123290 9.275135 8.949875 9.027840 9.979259 41 H 4.916615 7.243106 6.675377 6.577021 7.518385 42 H 5.273359 6.493378 2.225706 3.351813 3.511002 43 H 4.671565 6.974384 3.801275 2.604186 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631976 6.149756 0.000000 10 N 15.705916 14.236566 13.662378 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204705 14.605942 13 C 3.609113 2.433020 1.453472 4.887412 12.313858 14 C 4.484045 2.893495 2.443257 3.775366 11.367905 15 C 4.974073 3.807951 3.319598 3.611061 10.982775 16 C 5.599180 4.308720 4.240187 4.037030 11.148592 17 C 6.198075 5.269855 5.174629 4.841725 11.403606 18 C 6.475142 5.939011 5.545600 5.117080 11.272055 19 C 5.720283 5.424995 4.768231 5.065571 11.466731 20 C 4.817865 4.332872 3.561523 4.532453 11.479175 21 C 5.799715 4.359281 3.772981 2.408598 9.944045 22 C 7.094275 5.403924 5.045812 1.298885 8.870303 23 C 9.187035 7.245256 7.168325 2.302650 7.767994 24 C 9.313551 7.569923 7.251205 1.377489 6.861097 25 C 10.645628 8.982815 8.577717 2.458129 5.386656 26 C 11.820883 10.043165 9.749499 3.742777 4.826613 27 C 13.056426 11.343072 10.980755 4.877947 3.505863 28 C 13.239021 11.693820 11.180678 5.071967 2.591308 29 C 12.209176 10.805578 10.182831 4.218836 3.507076 30 C 10.881576 9.433924 8.844776 2.834656 4.828398 31 C 14.598762 13.098542 12.548479 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594972 16.203912 33 H 2.148074 3.227087 2.129524 7.349034 14.523688 34 H 5.898955 4.286032 4.496365 4.125138 11.235882 35 H 7.515009 7.022003 6.627652 5.553742 11.027637 36 H 6.057247 4.903720 4.051112 2.561356 9.696410 37 H 10.039073 8.014599 8.054807 3.345517 7.736195 38 H 11.859225 9.957872 9.806447 4.102644 5.627230 39 H 13.964181 12.180580 11.887451 5.843177 3.487070 40 H 12.529884 11.279817 10.551527 4.847625 3.489266 41 H 10.106937 8.806842 8.110543 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952368 12.116575 43 H 4.151385 2.776223 2.082903 5.064219 12.354609 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612092 1.516165 0.000000 15 C 4.733863 4.148413 2.692118 1.562799 0.000000 16 C 5.135422 5.062741 3.899768 2.590203 1.481175 17 C 5.873287 5.756846 4.988720 3.820901 2.452508 18 C 6.446923 5.898197 5.303716 4.366318 2.817750 19 C 5.908801 4.980180 4.497921 3.874426 2.430282 20 C 4.962120 3.929156 3.172672 2.669600 1.471204 21 C 5.507347 4.805587 2.594816 1.469419 1.578238 22 C 6.626136 6.180049 3.870022 2.618386 2.688003 23 C 8.501445 8.398477 6.064270 4.790682 4.901799 24 C 8.810889 8.385424 6.021024 4.834206 4.745746 25 C 10.214052 9.657924 7.295284 6.185319 5.980047 26 C 11.294252 10.884064 8.492243 7.339923 7.191227 27 C 12.587411 12.074359 9.688756 8.585266 8.365412 28 C 12.907222 12.178739 9.850792 8.844016 8.517365 29 C 11.982254 11.103918 8.846877 7.919592 7.529605 30 C 10.617994 9.800989 7.521612 6.551886 6.203152 31 C 14.304297 13.514309 11.206617 10.236482 9.873627 32 H 1.080538 3.135850 4.464264 4.895189 5.516717 33 H 3.149724 1.079865 2.881252 4.052967 4.429368 34 H 5.197868 5.478170 4.174150 2.767360 2.220291 35 H 7.509682 6.948080 6.340769 5.367478 3.807618 36 H 5.982678 4.912566 2.752881 2.177942 2.208630 37 H 9.265398 9.315596 7.003100 5.730340 5.880438 38 H 11.218146 11.004190 8.611649 7.405236 7.360590 39 H 13.435036 13.015383 10.612765 9.482981 9.299246 40 H 12.413949 11.378519 9.215781 8.391883 7.930385 41 H 9.946791 8.985451 6.790958 5.916725 5.504267 42 H 4.147587 2.668041 1.085381 2.173689 2.899330 43 H 3.891548 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737818 4.070468 3.646717 2.647993 22 C 3.122326 4.173997 4.696525 4.618987 3.883265 23 C 4.786219 5.660618 6.399995 6.679885 6.159911 24 C 4.871956 5.629638 6.067510 6.226511 5.782664 25 C 6.121237 6.705894 6.956771 7.135500 6.839554 26 C 7.173897 7.732687 8.093647 8.394699 8.132294 27 C 8.379963 8.837847 9.065718 9.362254 9.189588 28 C 8.676021 9.047814 9.053165 9.244834 9.144821 29 C 7.835524 8.194375 8.058034 8.123304 8.022588 30 C 6.531786 6.990842 6.951267 6.992655 6.791928 31 C 10.036812 10.337431 10.259351 10.453240 10.421491 32 H 5.687591 6.360049 7.060141 6.670663 5.822032 33 H 5.510841 6.108045 5.998489 4.906513 3.911569 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391351 4.388036 3.711105 2.720455 37 H 5.619650 6.443303 7.270277 7.651878 7.172024 38 H 7.210844 7.831718 8.375014 8.754525 8.441052 39 H 9.229882 9.681169 9.979914 10.342310 10.178101 40 H 8.337660 8.617749 8.304369 8.276606 8.242197 41 H 5.999887 6.446930 6.264149 6.158235 5.942553 42 H 4.300112 5.231667 5.249865 4.237856 2.939467 43 H 4.683445 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346273 9.049096 9.481731 10.915905 33 H 5.014363 6.460996 8.788464 8.611998 9.788727 34 H 2.959985 3.087637 4.335752 4.719759 6.058511 35 H 4.902220 5.340562 6.806810 6.389195 7.097597 36 H 1.084787 2.123878 4.473735 3.903869 4.933682 37 H 4.931775 3.482872 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402271 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478417 6.206916 7.348781 43 H 3.054079 4.067473 6.032204 6.075722 7.344298 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252100 13.650155 12.783019 11.407894 33 H 11.075737 12.195941 12.177821 11.026690 9.779158 34 H 6.969129 8.247129 8.713381 8.012095 6.689600 35 H 8.171643 9.030396 8.948870 7.984209 7.003346 36 H 6.264246 7.322203 7.297134 6.197566 4.909166 37 H 2.913293 4.249065 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628216 9.735041 9.742235 8.635573 7.371061 43 H 8.468420 9.671504 9.894817 8.958936 7.647847 31 32 33 34 35 31 C 0.000000 32 H 15.061733 0.000000 33 H 13.464778 4.164852 0.000000 34 H 10.104929 5.615482 6.075242 0.000000 35 H 10.069716 8.092434 6.992957 4.187331 0.000000 36 H 8.611034 6.910829 4.891509 3.968932 5.151656 37 H 6.630390 9.733333 9.761093 5.043113 7.621773 38 H 4.579740 11.774682 11.296373 6.846401 8.505947 39 H 2.672691 14.056939 13.177978 9.017508 9.920815 40 H 2.673503 13.263419 11.200761 8.633085 8.174209 41 H 4.595034 10.788732 8.889296 6.303731 6.365067 42 H 11.044037 5.197641 2.576500 4.785607 6.232284 43 H 11.248708 4.794998 3.549550 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628220 2.245093 0.000000 39 H 8.326090 4.696558 2.451927 0.000000 40 H 6.506350 6.336503 4.950084 4.296198 0.000000 41 H 4.089997 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481378 8.878856 10.711918 8.882058 43 H 3.188510 6.905886 8.533029 10.555686 9.373293 41 42 43 41 H 0.000000 42 H 6.532771 0.000000 43 H 6.992895 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193383 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024757297 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000021 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 912 274. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3317 1218. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001069 0.000000064 -0.000000438 2 9 0.000000599 0.000001941 -0.000000362 3 9 0.000001184 -0.000000319 0.000000594 4 8 -0.000000527 -0.000000150 -0.000000251 5 1 -0.000000571 -0.000000034 -0.000000091 6 7 0.000000745 -0.000000435 0.000000208 7 7 -0.000000050 -0.000000247 0.000000140 8 7 0.000000259 -0.000000782 0.000000290 9 7 -0.000000266 -0.000000122 0.000000021 10 7 -0.000000393 -0.000000162 -0.000000009 11 6 0.000000129 -0.000000239 0.000000241 12 6 0.000000711 -0.000000811 0.000000596 13 6 0.000000176 -0.000000842 0.000000230 14 6 0.000000020 -0.000000366 0.000000062 15 6 0.000000528 0.000000380 0.000000154 16 6 0.000000253 0.000000882 -0.000000179 17 6 0.000000611 0.000001228 -0.000000216 18 6 0.000001375 0.000001338 0.000000067 19 6 0.000001689 0.000000578 0.000000346 20 6 0.000001148 0.000000299 0.000000262 21 6 0.000000099 -0.000000274 0.000000114 22 6 -0.000000379 -0.000000185 -0.000000037 23 6 -0.000001153 0.000000222 -0.000000521 24 6 -0.000000671 -0.000000001 -0.000000248 25 6 -0.000000610 -0.000000023 -0.000000212 26 6 -0.000001087 0.000000111 -0.000000451 27 6 -0.000001026 0.000000138 -0.000000311 28 6 -0.000000509 -0.000000142 -0.000000125 29 6 -0.000000067 -0.000000243 0.000000140 30 6 -0.000000105 -0.000000295 0.000000016 31 6 -0.000000383 -0.000000192 -0.000000217 32 1 -0.000000063 -0.000000023 -0.000000028 33 1 0.000001190 -0.000000924 0.000000713 34 1 -0.000000205 0.000000878 -0.000000352 35 1 0.000001518 0.000001591 0.000000093 36 1 0.000000397 -0.000000597 0.000000348 37 1 -0.000001599 0.000000336 -0.000000674 38 1 -0.000001503 0.000000254 -0.000000617 39 1 -0.000001374 0.000000203 -0.000000553 40 1 0.000000370 -0.000000432 0.000000257 41 1 0.000000256 -0.000000348 0.000000176 42 1 0.000000565 -0.000001042 0.000000531 43 1 -0.000000213 -0.000001211 0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 RMS 0.000000633 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 0.000000037 Search for a local minimum. Step number 113 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 29 33 88 104 106 113 DE= 4.55D-12 DEPred=-2.79D-11 R=-1.63D-01 Trust test=-1.63D-01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00125 0.00210 0.00272 0.00379 0.00802 Eigenvalues --- 0.01036 0.01329 0.01547 0.01647 0.01781 Eigenvalues --- 0.01844 0.01945 0.01986 0.02007 0.02093 Eigenvalues --- 0.02117 0.02166 0.02174 0.02201 0.02212 Eigenvalues --- 0.02227 0.02235 0.02260 0.02322 0.02408 Eigenvalues --- 0.02446 0.02545 0.02571 0.02600 0.02756 Eigenvalues --- 0.02850 0.03364 0.03830 0.04978 0.05608 Eigenvalues --- 0.05683 0.05856 0.06424 0.06693 0.07476 Eigenvalues --- 0.08027 0.08604 0.09174 0.10068 0.11419 Eigenvalues --- 0.12736 0.13546 0.15303 0.15735 0.15814 Eigenvalues --- 0.15917 0.15974 0.15999 0.16014 0.16111 Eigenvalues --- 0.16360 0.17205 0.19034 0.20527 0.20856 Eigenvalues --- 0.21966 0.22205 0.22364 0.22819 0.23278 Eigenvalues --- 0.23848 0.24090 0.24351 0.24479 0.24939 Eigenvalues --- 0.25001 0.25742 0.25943 0.26918 0.27272 Eigenvalues --- 0.28833 0.29847 0.30514 0.31760 0.32430 Eigenvalues --- 0.33125 0.33700 0.34256 0.34594 0.35016 Eigenvalues --- 0.35110 0.35321 0.35385 0.35429 0.35468 Eigenvalues --- 0.35493 0.35604 0.35632 0.35869 0.35951 Eigenvalues --- 0.36057 0.36280 0.36405 0.39989 0.42400 Eigenvalues --- 0.42705 0.43175 0.43935 0.46169 0.46283 Eigenvalues --- 0.46737 0.47763 0.48275 0.48823 0.49356 Eigenvalues --- 0.50622 0.51061 0.51697 0.52818 0.53549 Eigenvalues --- 0.54720 0.56384 0.56873 0.59091 0.60034 Eigenvalues --- 0.64748 0.68457 1.26851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.76429307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69841 0.30159 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 -0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 -0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 -0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 -0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 -0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 -0.00000 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-0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.541734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704792 5.287717 7.303584 2 9 0 -1.133243 7.890925 3.766126 3 9 0 3.822569 9.715665 3.919571 4 8 0 3.136776 5.682797 4.877094 5 1 0 3.383864 5.429997 3.961544 6 7 0 5.344254 7.383672 0.976046 7 7 0 4.519343 5.987261 2.532667 8 7 0 5.005891 7.108940 3.116848 9 7 0 2.010127 7.549713 8.469476 10 7 0 -0.422588 9.362518 15.450284 11 6 0 4.742469 6.202936 1.250438 12 6 0 5.487711 7.927075 2.170921 13 6 0 4.928922 7.269574 4.559365 14 6 0 3.522456 6.995634 5.054911 15 6 0 2.376006 8.048009 4.911726 16 6 0 1.037588 7.525805 4.551418 17 6 0 0.081560 8.356563 4.102340 18 6 0 0.274772 9.788457 4.207899 19 6 0 1.550862 10.215979 4.186944 20 6 0 2.585936 9.400613 4.372436 21 6 0 3.025130 7.624241 6.286460 22 6 0 2.275300 6.935011 7.356404 23 6 0 1.066974 5.490202 8.883085 24 6 0 1.322288 6.746507 9.352206 25 6 0 0.939916 7.292741 10.667432 26 6 0 0.257112 6.517402 11.611075 27 6 0 -0.095499 7.044562 12.840462 28 6 0 0.233021 8.368265 13.148868 29 6 0 0.915266 9.152613 12.215215 30 6 0 1.262895 8.615108 10.987779 31 6 0 -0.129851 8.918738 14.422296 32 1 0 4.461251 5.483672 0.494702 33 1 0 5.921471 8.890516 2.393954 34 1 0 0.833434 6.470108 4.665980 35 1 0 -0.580744 10.406697 4.473351 36 1 0 3.628603 8.430204 6.690201 37 1 0 0.550491 4.677667 9.371304 38 1 0 -0.004255 5.489162 11.389764 39 1 0 -0.624255 6.436082 13.564824 40 1 0 1.169634 10.178651 12.454664 41 1 0 1.791186 9.216188 10.258707 42 1 0 5.264823 8.271463 4.807237 43 1 0 5.590745 6.540346 5.033389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229220 0.000000 3 F 5.961816 5.283303 0.000000 4 O 2.845087 4.933876 4.201331 0.000000 5 H 3.742827 5.147680 4.308269 0.981423 0.000000 6 N 7.594501 7.071055 4.051920 4.794174 4.071017 7 N 5.583252 6.090737 4.038563 2.738709 1.908283 8 N 5.634080 6.222702 2.973152 2.936995 2.482606 9 N 2.563037 5.667336 5.355178 4.202370 5.167378 10 N 9.354062 11.797888 12.292412 11.747415 12.725759 11 C 6.834155 6.610747 4.506634 4.000178 3.129431 12 C 6.900791 6.810507 3.004918 4.229309 3.723964 13 C 4.674773 6.145335 2.759840 2.414663 2.475609 14 C 3.358185 4.913048 2.962708 1.379822 1.914649 15 C 3.713586 3.694848 2.420329 2.484793 2.961860 16 C 3.609517 2.337200 3.598727 2.812353 3.200839 17 C 4.722358 1.343727 3.984434 4.133233 4.414729 18 C 5.646670 2.403808 3.560238 5.049290 5.359414 19 C 5.833088 3.575944 2.341465 4.851924 5.129945 20 C 5.126788 4.059441 1.354107 3.792131 4.070788 21 C 2.870049 4.869832 3.257626 2.401662 3.216929 22 C 1.744090 5.042026 4.683791 2.908120 3.875443 23 C 1.715412 6.065287 7.077027 4.513218 5.439960 24 C 2.543862 6.208350 6.676888 4.944742 5.919673 25 C 3.990067 7.230756 7.727475 6.398916 7.376424 26 C 4.707695 8.084732 9.060939 7.371264 8.335128 27 C 6.081495 9.172613 10.102888 8.701566 9.672020 28 C 6.769286 9.493702 9.994011 9.168739 10.147322 29 C 6.299595 8.784950 8.808357 8.415626 9.384825 30 C 4.983984 7.643179 7.597547 7.032094 8.000713 31 C 8.199165 10.752542 11.250065 10.594954 11.573454 32 H 7.348288 6.913425 5.481552 4.582493 3.630791 33 H 7.407091 7.256102 2.722824 4.920362 4.568586 34 H 3.018984 2.587717 4.475008 2.443319 2.843018 35 H 6.279957 2.671054 4.491476 6.024798 6.383386 36 H 3.735306 5.613930 3.060461 3.328287 4.062845 37 H 2.445412 6.676677 8.112294 5.281769 6.153008 38 H 4.433767 8.072356 9.397430 7.233149 8.164637 39 H 6.778373 9.919180 11.115791 9.496812 10.454674 40 H 7.123290 9.275108 8.949874 9.027842 9.979260 41 H 4.916615 7.243081 6.675376 6.577022 7.518386 42 H 5.273358 6.493378 2.225706 3.351813 3.511002 43 H 4.671562 6.974384 3.801275 2.604186 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631976 6.149756 0.000000 10 N 15.705918 14.236567 13.662380 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204706 14.605944 13 C 3.609113 2.433019 1.453472 4.887413 12.313861 14 C 4.484046 2.893495 2.443257 3.775366 11.367906 15 C 4.974075 3.807952 3.319599 3.611059 10.982771 16 C 5.599183 4.308722 4.240188 4.037026 11.148583 17 C 6.198079 5.269856 5.174630 4.841720 11.403593 18 C 6.475146 5.939012 5.545601 5.117076 11.272043 19 C 5.720284 5.424995 4.768231 5.065568 11.466723 20 C 4.817866 4.332872 3.561523 4.532452 11.479171 21 C 5.799716 4.359281 3.772981 2.408598 9.944045 22 C 7.094276 5.403924 5.045812 1.298885 8.870303 23 C 9.187036 7.245255 7.168324 2.302650 7.767994 24 C 9.313552 7.569923 7.251206 1.377489 6.861097 25 C 10.645629 8.982815 8.577718 2.458129 5.386656 26 C 11.820884 10.043165 9.749498 3.742777 4.826613 27 C 13.056427 11.343072 10.980756 4.877947 3.505863 28 C 13.239023 11.693821 11.180680 5.071967 2.591308 29 C 12.209177 10.805580 10.182833 4.218836 3.507076 30 C 10.881577 9.433925 8.844779 2.834656 4.828398 31 C 14.598764 13.098543 12.548481 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594972 16.203912 33 H 2.148074 3.227087 2.129524 7.349036 14.523691 34 H 5.898958 4.286034 4.496367 4.125134 11.235873 35 H 7.515013 7.022004 6.627653 5.553736 11.027619 36 H 6.057248 4.903720 4.051112 2.561357 9.696412 37 H 10.039073 8.014598 8.054806 3.345516 7.736195 38 H 11.859226 9.957871 9.806446 4.102644 5.627230 39 H 13.964181 12.180579 11.887451 5.843177 3.487070 40 H 12.529886 11.279819 10.551531 4.847626 3.489266 41 H 10.106939 8.806844 8.110547 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952369 12.116579 43 H 4.151385 2.776223 2.082903 5.064221 12.354615 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612092 1.516165 0.000000 15 C 4.733864 4.148415 2.692118 1.562800 0.000000 16 C 5.135425 5.062744 3.899768 2.590203 1.481175 17 C 5.873289 5.756849 4.988721 3.820901 2.452508 18 C 6.446925 5.898199 5.303716 4.366319 2.817750 19 C 5.908802 4.980182 4.497921 3.874426 2.430282 20 C 4.962120 3.929157 3.172672 2.669600 1.471204 21 C 5.507347 4.805588 2.594816 1.469419 1.578237 22 C 6.626136 6.180050 3.870022 2.618386 2.688002 23 C 8.501444 8.398477 6.064269 4.790682 4.901799 24 C 8.810889 8.385425 6.021024 4.834206 4.745744 25 C 10.214052 9.657925 7.295285 6.185319 5.980044 26 C 11.294252 10.884064 8.492243 7.339923 7.191227 27 C 12.587412 12.074360 9.688757 8.585266 8.365411 28 C 12.907223 12.178741 9.850795 8.844017 8.517362 29 C 11.982254 11.103920 8.846882 7.919593 7.529599 30 C 10.617995 9.800992 7.521617 6.551887 6.203147 31 C 14.304298 13.514311 11.206620 10.236483 9.873623 32 H 1.080538 3.135850 4.464264 4.895189 5.516718 33 H 3.149723 1.079865 2.881251 4.052967 4.429370 34 H 5.197871 5.478172 4.174150 2.767360 2.220291 35 H 7.509684 6.948082 6.340769 5.367477 3.807618 36 H 5.982678 4.912566 2.752880 2.177942 2.208630 37 H 9.265398 9.315595 7.003099 5.730340 5.880438 38 H 11.218145 11.004189 8.611646 7.405235 7.360592 39 H 13.435036 13.015384 10.612765 9.482981 9.299246 40 H 12.413950 11.378522 9.215787 8.391884 7.930377 41 H 9.946792 8.985454 6.790964 5.916726 5.504258 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891547 3.182351 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646717 2.647994 22 C 3.122325 4.173995 4.696525 4.618987 3.883265 23 C 4.786218 5.660618 6.399996 6.679885 6.159912 24 C 4.871953 5.629634 6.067507 6.226510 5.782663 25 C 6.121232 6.705887 6.956764 7.135496 6.839552 26 C 7.173896 7.732686 8.093647 8.394700 8.132295 27 C 8.379961 8.837843 9.065716 9.362253 9.189588 28 C 8.676014 9.047803 9.053154 9.244828 9.144818 29 C 7.835513 8.194358 8.058017 8.123292 8.022582 30 C 6.531775 6.990827 6.951251 6.992644 6.791922 31 C 10.036803 10.337419 10.259339 10.453233 10.421487 32 H 5.687593 6.360052 7.060143 6.670664 5.822032 33 H 5.510843 6.108048 5.998492 4.906515 3.911570 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391351 4.388036 3.711106 2.720456 37 H 5.619649 6.443303 7.270278 7.651878 7.172025 38 H 7.210848 7.831724 8.375020 8.754531 8.441056 39 H 9.229881 9.681169 9.979915 10.342311 10.178102 40 H 8.337646 8.617728 8.304346 8.276590 8.242188 41 H 5.999871 6.446909 6.264126 6.158218 5.942544 42 H 4.300111 5.231667 5.249865 4.237855 2.939466 43 H 4.683446 5.875085 6.284205 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623452 5.703780 4.229335 32 H 6.339475 7.346273 9.049096 9.481731 10.915904 33 H 5.014363 6.460996 8.788464 8.611999 9.788729 34 H 2.959985 3.087636 4.335751 4.719755 6.058505 35 H 4.902219 5.340561 6.806810 6.389190 7.097589 36 H 1.084787 2.123878 4.473734 3.903870 4.933683 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478417 6.206917 7.348782 43 H 3.054079 4.067473 6.032203 6.075723 7.344300 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252100 13.650155 12.783019 11.407893 33 H 11.075737 12.195942 12.177823 11.026693 9.779161 34 H 6.969127 8.247125 8.713374 8.012084 6.689589 35 H 8.171642 9.030392 8.948856 7.984187 7.003325 36 H 6.264245 7.322203 7.297136 6.197569 4.909169 37 H 2.913293 4.249065 5.290679 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628216 9.735042 9.742238 8.635578 7.371066 43 H 8.468419 9.671504 9.894821 8.958944 7.647854 31 32 33 34 35 31 C 0.000000 32 H 15.061733 0.000000 33 H 13.464780 4.164851 0.000000 34 H 10.104920 5.615485 6.075244 0.000000 35 H 10.069700 8.092437 6.992960 4.187331 0.000000 36 H 8.611036 6.910829 4.891509 3.968931 5.151656 37 H 6.630390 9.733332 9.761093 5.043112 7.621774 38 H 4.579740 11.774682 11.296372 6.846404 8.505955 39 H 2.672691 14.056939 13.177978 9.017507 9.920815 40 H 2.673503 13.263419 11.200765 8.633072 8.174179 41 H 4.595034 10.788731 8.889300 6.303716 6.365039 42 H 11.044041 5.197641 2.576499 4.785607 6.232283 43 H 11.248713 4.794998 3.549549 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628218 2.245094 0.000000 39 H 8.326090 4.696558 2.451927 0.000000 40 H 6.506354 6.336503 4.950084 4.296198 0.000000 41 H 4.090001 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481377 8.878853 10.711918 8.882065 43 H 3.188509 6.905885 8.533025 10.555685 9.373303 41 42 43 41 H 0.000000 42 H 6.532777 0.000000 43 H 6.992905 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193384 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8025610655 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000003 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2515 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1149 254. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 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 -0.000001054 0.000000197 -0.000000402 2 9 0.000000575 0.000001944 -0.000000407 3 9 0.000001382 -0.000000238 0.000000549 4 8 -0.000000575 -0.000000097 -0.000000144 5 1 -0.000000544 -0.000000107 -0.000000201 6 7 0.000000663 -0.000000509 0.000000497 7 7 -0.000000121 -0.000000427 0.000000047 8 7 0.000000310 -0.000000632 0.000000346 9 7 -0.000000190 -0.000000189 -0.000000067 10 7 -0.000000365 -0.000000167 -0.000000035 11 6 0.000000180 -0.000000237 0.000000069 12 6 0.000000801 -0.000000670 0.000000400 13 6 0.000000188 -0.000000855 0.000000346 14 6 -0.000000034 -0.000000287 0.000000123 15 6 0.000000455 0.000000150 0.000000065 16 6 0.000000274 0.000000862 -0.000000165 17 6 0.000000725 0.000001376 -0.000000132 18 6 0.000001323 0.000001197 0.000000095 19 6 0.000001441 0.000000744 0.000000319 20 6 0.000001140 0.000000157 0.000000363 21 6 0.000000101 -0.000000271 0.000000131 22 6 -0.000000326 -0.000000109 -0.000000121 23 6 -0.000001201 0.000000131 -0.000000462 24 6 -0.000000717 -0.000000008 -0.000000243 25 6 -0.000000645 -0.000000051 -0.000000210 26 6 -0.000001145 0.000000115 -0.000000373 27 6 -0.000001023 0.000000170 -0.000000384 28 6 -0.000000499 -0.000000078 -0.000000083 29 6 -0.000000053 -0.000000355 0.000000142 30 6 -0.000000075 -0.000000180 0.000000087 31 6 -0.000000378 -0.000000245 -0.000000295 32 1 -0.000000064 -0.000000019 -0.000000003 33 1 0.000001163 -0.000000950 0.000000708 34 1 -0.000000187 0.000000947 -0.000000347 35 1 0.000001574 0.000001570 0.000000041 36 1 0.000000386 -0.000000613 0.000000327 37 1 -0.000001611 0.000000323 -0.000000651 38 1 -0.000001547 0.000000259 -0.000000632 39 1 -0.000001409 0.000000201 -0.000000576 40 1 0.000000419 -0.000000439 0.000000264 41 1 0.000000287 -0.000000362 0.000000203 42 1 0.000000590 -0.000001031 0.000000515 43 1 -0.000000215 -0.000001217 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001944 RMS 0.000000634 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 0.000000038 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 29 33 88 104 106 114 DE= -1.86D-11 DEPred=-4.54D-12 R= 4.11D+00 Trust test= 4.11D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00086 0.00159 0.00289 0.00383 0.00788 Eigenvalues --- 0.01014 0.01277 0.01550 0.01645 0.01822 Eigenvalues --- 0.01869 0.01957 0.02008 0.02013 0.02076 Eigenvalues --- 0.02118 0.02166 0.02174 0.02198 0.02210 Eigenvalues --- 0.02224 0.02234 0.02262 0.02319 0.02395 Eigenvalues --- 0.02455 0.02543 0.02570 0.02597 0.02755 Eigenvalues --- 0.03057 0.03511 0.03797 0.04894 0.05615 Eigenvalues --- 0.05685 0.05843 0.06396 0.06692 0.07565 Eigenvalues --- 0.08085 0.08563 0.09204 0.10069 0.11748 Eigenvalues --- 0.12767 0.13276 0.15314 0.15736 0.15817 Eigenvalues --- 0.15916 0.15976 0.15999 0.16014 0.16113 Eigenvalues --- 0.16383 0.17438 0.19045 0.20494 0.20970 Eigenvalues --- 0.21990 0.22290 0.22359 0.22878 0.23381 Eigenvalues --- 0.23845 0.24069 0.24373 0.24511 0.24942 Eigenvalues --- 0.24980 0.25882 0.26035 0.26836 0.27808 Eigenvalues --- 0.28947 0.29885 0.30991 0.31710 0.32376 Eigenvalues --- 0.33157 0.33994 0.34339 0.34506 0.35022 Eigenvalues --- 0.35150 0.35289 0.35380 0.35440 0.35478 Eigenvalues --- 0.35509 0.35596 0.35637 0.35869 0.35942 Eigenvalues --- 0.36057 0.36222 0.36481 0.39948 0.42103 Eigenvalues --- 0.42645 0.42766 0.44339 0.46178 0.46333 Eigenvalues --- 0.46790 0.47944 0.48366 0.48843 0.49406 Eigenvalues --- 0.50784 0.51337 0.51691 0.52866 0.53613 Eigenvalues --- 0.54977 0.56341 0.57846 0.59723 0.60042 Eigenvalues --- 0.64658 0.68427 1.24093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.66815903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37694 0.62306 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 -0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 -0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 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-0.00000 -0.00000 0.00181 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D93 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D94 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00003 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 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=-5.610383D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704789 5.287719 7.303583 2 9 0 -1.133241 7.890920 3.766118 3 9 0 3.822567 9.715667 3.919573 4 8 0 3.136777 5.682798 4.877095 5 1 0 3.383868 5.429996 3.961547 6 7 0 5.344252 7.383674 0.976047 7 7 0 4.519348 5.987260 2.532670 8 7 0 5.005892 7.108941 3.116850 9 7 0 2.010126 7.549714 8.469476 10 7 0 -0.422581 9.362516 15.450288 11 6 0 4.742472 6.202935 1.250441 12 6 0 5.487707 7.927078 2.170922 13 6 0 4.928922 7.269577 4.559367 14 6 0 3.522456 6.995635 5.054912 15 6 0 2.376005 8.048009 4.911725 16 6 0 1.037588 7.525803 4.551415 17 6 0 0.081560 8.356559 4.102334 18 6 0 0.274770 9.788453 4.207892 19 6 0 1.550859 10.215978 4.186939 20 6 0 2.585934 9.400613 4.372435 21 6 0 3.025128 7.624243 6.286460 22 6 0 2.275298 6.935013 7.356404 23 6 0 1.066971 5.490203 8.883085 24 6 0 1.322286 6.746508 9.352206 25 6 0 0.939915 7.292742 10.667432 26 6 0 0.257105 6.517405 11.611073 27 6 0 -0.095504 7.044564 12.840461 28 6 0 0.233024 8.368264 13.148870 29 6 0 0.915275 9.152610 12.215220 30 6 0 1.262903 8.615106 10.987783 31 6 0 -0.129846 8.918736 14.422300 32 1 0 4.461257 5.483669 0.494705 33 1 0 5.921463 8.890521 2.393954 34 1 0 0.833435 6.470106 4.665977 35 1 0 -0.580747 10.406693 4.473340 36 1 0 3.628600 8.430207 6.690201 37 1 0 0.550488 4.677668 9.371304 38 1 0 -0.004269 5.489167 11.389758 39 1 0 -0.624265 6.436085 13.564820 40 1 0 1.169650 10.178645 12.454673 41 1 0 1.791199 9.216184 10.258714 42 1 0 5.264822 8.271466 4.807238 43 1 0 5.590746 6.540349 5.033392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229219 0.000000 3 F 5.961815 5.283303 0.000000 4 O 2.845087 4.933876 4.201332 0.000000 5 H 3.742827 5.147680 4.308270 0.981423 0.000000 6 N 7.594500 7.071047 4.051921 4.794173 4.071016 7 N 5.583252 6.090737 4.038566 2.738709 1.908284 8 N 5.634081 6.222700 2.973153 2.936995 2.482606 9 N 2.563037 5.667341 5.355176 4.202370 5.167378 10 N 9.354062 11.797901 12.292411 11.747414 12.725758 11 C 6.834155 6.610743 4.506637 4.000178 3.129431 12 C 6.900790 6.810501 3.004916 4.229307 3.723963 13 C 4.674774 6.145334 2.759839 2.414663 2.475608 14 C 3.358186 4.913048 2.962707 1.379822 1.914649 15 C 3.713585 3.694848 2.420329 2.484793 2.961861 16 C 3.609516 2.337200 3.598727 2.812353 3.200840 17 C 4.722356 1.343727 3.984434 4.133232 4.414729 18 C 5.646669 2.403808 3.560238 5.049289 5.359415 19 C 5.833087 3.575945 2.341465 4.851924 5.129946 20 C 5.126787 4.059441 1.354107 3.792130 4.070789 21 C 2.870049 4.869833 3.257624 2.401662 3.216929 22 C 1.744089 5.042029 4.683790 2.908120 3.875443 23 C 1.715412 6.065289 7.077026 4.513218 5.439960 24 C 2.543862 6.208356 6.676886 4.944742 5.919673 25 C 3.990067 7.230764 7.727474 6.398916 7.376424 26 C 4.707695 8.084734 9.060937 7.371264 8.335128 27 C 6.081495 9.172618 10.102886 8.701565 9.672020 28 C 6.769286 9.493713 9.994010 9.168739 10.147322 29 C 6.299595 8.784966 8.808356 8.415625 9.384824 30 C 4.983984 7.643193 7.597546 7.032093 8.000713 31 C 8.199165 10.752554 11.250063 10.594954 11.573454 32 H 7.348287 6.913422 5.481556 4.582493 3.630790 33 H 7.407090 7.256093 2.722819 4.920361 4.568585 34 H 3.018983 2.587717 4.475008 2.443319 2.843019 35 H 6.279956 2.671054 4.491476 6.024798 6.383386 36 H 3.735307 5.613931 3.060459 3.328287 4.062845 37 H 2.445412 6.676679 8.112293 5.281769 6.153008 38 H 4.433767 8.072353 9.397427 7.233149 8.164637 39 H 6.778373 9.919182 11.115789 9.496812 10.454674 40 H 7.123290 9.275127 8.949874 9.027841 9.979259 41 H 4.916615 7.243099 6.675376 6.577021 7.518386 42 H 5.273359 6.493378 2.225705 3.351813 3.511001 43 H 4.671564 6.974384 3.801275 2.604186 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631977 6.149756 0.000000 10 N 15.705916 14.236567 13.662379 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204704 14.605942 13 C 3.609113 2.433019 1.453472 4.887412 12.313859 14 C 4.484044 2.893496 2.443257 3.775366 11.367905 15 C 4.974072 3.807953 3.319598 3.611060 10.982773 16 C 5.599179 4.308723 4.240187 4.037029 11.148589 17 C 6.198073 5.269857 5.174629 4.841724 11.403603 18 C 6.475140 5.939013 5.545600 5.117080 11.272053 19 C 5.720280 5.424996 4.768230 5.065571 11.466729 20 C 4.817863 4.332874 3.561523 4.532453 11.479174 21 C 5.799714 4.359282 3.772981 2.408598 9.944045 22 C 7.094274 5.403925 5.045812 1.298885 8.870303 23 C 9.187034 7.245256 7.168324 2.302650 7.767994 24 C 9.313551 7.569923 7.251205 1.377489 6.861097 25 C 10.645628 8.982815 8.577718 2.458129 5.386656 26 C 11.820882 10.043165 9.749498 3.742777 4.826613 27 C 13.056426 11.343073 10.980756 4.877947 3.505863 28 C 13.239021 11.693821 11.180679 5.071967 2.591308 29 C 12.209176 10.805580 10.182832 4.218836 3.507076 30 C 10.881575 9.433925 8.844777 2.834656 4.828398 31 C 14.598762 13.098543 12.548480 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594972 16.203912 33 H 2.148074 3.227087 2.129524 7.349033 14.523688 34 H 5.898954 4.286035 4.496366 4.125137 11.235878 35 H 7.515006 7.022005 6.627652 5.553742 11.027633 36 H 6.057247 4.903721 4.051112 2.561356 9.696411 37 H 10.039072 8.014598 8.054806 3.345517 7.736195 38 H 11.859225 9.957872 9.806447 4.102644 5.627230 39 H 13.964180 12.180580 11.887451 5.843177 3.487070 40 H 12.529884 11.279819 10.551529 4.847626 3.489266 41 H 10.106937 8.806843 8.110545 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952368 12.116577 43 H 4.151385 2.776222 2.082903 5.064220 12.354612 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612091 1.516165 0.000000 15 C 4.733864 4.148412 2.692118 1.562800 0.000000 16 C 5.135423 5.062739 3.899768 2.590203 1.481175 17 C 5.873287 5.756843 4.988720 3.820901 2.452508 18 C 6.446923 5.898193 5.303716 4.366319 2.817750 19 C 5.908801 4.980177 4.497921 3.874426 2.430282 20 C 4.962121 3.929154 3.172672 2.669600 1.471204 21 C 5.507347 4.805586 2.594816 1.469419 1.578237 22 C 6.626136 6.180048 3.870022 2.618386 2.688003 23 C 8.501444 8.398476 6.064270 4.790682 4.901799 24 C 8.810888 8.385423 6.021024 4.834206 4.745745 25 C 10.214052 9.657924 7.295285 6.185319 5.980046 26 C 11.294252 10.884063 8.492243 7.339923 7.191227 27 C 12.587411 12.074359 9.688757 8.585266 8.365411 28 C 12.907223 12.178739 9.850794 8.844016 8.517364 29 C 11.982254 11.103918 8.846879 7.919592 7.529603 30 C 10.617994 9.800989 7.521614 6.551887 6.203150 31 C 14.304297 13.514309 11.206619 10.236482 9.873625 32 H 1.080538 3.135850 4.464263 4.895189 5.516718 33 H 3.149724 1.079865 2.881252 4.052965 4.429365 34 H 5.197869 5.478168 4.174150 2.767360 2.220291 35 H 7.509682 6.948076 6.340769 5.367478 3.807618 36 H 5.982678 4.912566 2.752881 2.177942 2.208630 37 H 9.265397 9.315594 7.003100 5.730340 5.880438 38 H 11.218145 11.004188 8.611648 7.405235 7.360590 39 H 13.435035 13.015383 10.612765 9.482981 9.299246 40 H 12.413949 11.378519 9.215783 8.391883 7.930382 41 H 9.946792 8.985452 6.790960 5.916725 5.504264 42 H 4.147587 2.668041 1.085381 2.173689 2.899330 43 H 3.891547 3.182353 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737818 4.070469 3.646717 2.647994 22 C 3.122326 4.173997 4.696526 4.618988 3.883265 23 C 4.786219 5.660619 6.399997 6.679886 6.159912 24 C 4.871956 5.629638 6.067511 6.226512 5.782664 25 C 6.121236 6.705893 6.956770 7.135500 6.839554 26 C 7.173897 7.732688 8.093649 8.394701 8.132295 27 C 8.379963 8.837847 9.065719 9.362255 9.189589 28 C 8.676019 9.047811 9.053163 9.244833 9.144821 29 C 7.835520 8.194370 8.058030 8.123301 8.022586 30 C 6.531782 6.990838 6.951264 6.992652 6.791926 31 C 10.036809 10.337428 10.259349 10.453239 10.421490 32 H 5.687593 6.360050 7.060142 6.670664 5.822033 33 H 5.510837 6.108040 5.998483 4.906507 3.911564 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391352 4.388036 3.711106 2.720455 37 H 5.619650 6.443305 7.270279 7.651879 7.172024 38 H 7.210846 7.831721 8.375018 8.754528 8.441054 39 H 9.229882 9.681170 9.979917 10.342311 10.178101 40 H 8.337655 8.617743 8.304363 8.276601 8.242194 41 H 5.999882 6.446924 6.264143 6.158230 5.942550 42 H 4.300111 5.231667 5.249865 4.237855 2.939467 43 H 4.683445 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346273 9.049095 9.481731 10.915904 33 H 5.014361 6.460994 8.788462 8.611997 9.788726 34 H 2.959985 3.087637 4.335752 4.719758 6.058509 35 H 4.902220 5.340563 6.806812 6.389196 7.097597 36 H 1.084787 2.123878 4.473734 3.903869 4.933682 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402271 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478417 6.206917 7.348782 43 H 3.054079 4.067473 6.032203 6.075723 7.344299 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252100 13.650155 12.783019 11.407894 33 H 11.075736 12.195940 12.177820 11.026690 9.779158 34 H 6.969128 8.247127 8.713379 8.012091 6.689596 35 H 8.171645 9.030397 8.948868 7.984204 7.003341 36 H 6.264245 7.322203 7.297135 6.197567 4.909167 37 H 2.913293 4.249065 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628217 9.735042 9.742237 8.635575 7.371063 43 H 8.468420 9.671504 9.894819 8.958939 7.647850 31 32 33 34 35 31 C 0.000000 32 H 15.061733 0.000000 33 H 13.464777 4.164851 0.000000 34 H 10.104926 5.615484 6.075239 0.000000 35 H 10.069713 8.092436 6.992951 4.187331 0.000000 36 H 8.611035 6.910830 4.891508 3.968932 5.151657 37 H 6.630390 9.733332 9.761092 5.043113 7.621776 38 H 4.579740 11.774682 11.296371 6.846402 8.505952 39 H 2.672691 14.056939 13.177977 9.017508 9.920818 40 H 2.673502 13.263419 11.200761 8.633080 8.174201 41 H 4.595034 10.788732 8.889296 6.303725 6.365060 42 H 11.044039 5.197641 2.576499 4.785607 6.232284 43 H 11.248710 4.794997 3.549551 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628219 2.245093 0.000000 39 H 8.326090 4.696558 2.451927 0.000000 40 H 6.506351 6.336503 4.950084 4.296197 0.000000 41 H 4.089998 4.788004 4.288778 4.949116 2.476871 42 H 2.499594 7.481378 8.878855 10.711919 8.882061 43 H 3.188510 6.905886 8.533028 10.555686 9.373297 41 42 43 41 H 0.000000 42 H 6.532774 0.000000 43 H 6.992899 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193383 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8025125139 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 402. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3435 1154. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 402. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2766 1243. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 2 cycles NFock= 2 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 -0.000001030 0.000000178 -0.000000419 2 9 0.000000531 0.000001934 -0.000000380 3 9 0.000001397 -0.000000230 0.000000497 4 8 -0.000000550 -0.000000121 -0.000000141 5 1 -0.000000560 -0.000000073 -0.000000194 6 7 0.000000682 -0.000000560 0.000000526 7 7 -0.000000240 -0.000000477 0.000000032 8 7 0.000000309 -0.000000606 0.000000398 9 7 -0.000000231 -0.000000155 -0.000000114 10 7 -0.000000404 -0.000000157 -0.000000019 11 6 0.000000204 -0.000000113 0.000000032 12 6 0.000000863 -0.000000724 0.000000291 13 6 0.000000172 -0.000000865 0.000000412 14 6 -0.000000040 -0.000000285 0.000000090 15 6 0.000000405 0.000000096 0.000000119 16 6 0.000000251 0.000000889 -0.000000196 17 6 0.000000846 0.000001370 -0.000000142 18 6 0.000001262 0.000001199 0.000000128 19 6 0.000001354 0.000000830 0.000000297 20 6 0.000001215 0.000000110 0.000000389 21 6 0.000000086 -0.000000292 0.000000128 22 6 -0.000000337 -0.000000127 -0.000000093 23 6 -0.000001181 0.000000134 -0.000000489 24 6 -0.000000691 0.000000000 -0.000000217 25 6 -0.000000621 -0.000000037 -0.000000212 26 6 -0.000001096 0.000000078 -0.000000349 27 6 -0.000000968 0.000000214 -0.000000329 28 6 -0.000000526 -0.000000074 -0.000000054 29 6 -0.000000145 -0.000000342 0.000000166 30 6 -0.000000115 -0.000000171 0.000000059 31 6 -0.000000329 -0.000000269 -0.000000374 32 1 -0.000000073 -0.000000004 0.000000019 33 1 0.000001184 -0.000000967 0.000000724 34 1 -0.000000181 0.000000971 -0.000000350 35 1 0.000001610 0.000001556 0.000000062 36 1 0.000000406 -0.000000612 0.000000325 37 1 -0.000001614 0.000000315 -0.000000650 38 1 -0.000001488 0.000000232 -0.000000615 39 1 -0.000001361 0.000000182 -0.000000569 40 1 0.000000365 -0.000000428 0.000000229 41 1 0.000000247 -0.000000346 0.000000175 42 1 0.000000584 -0.000001026 0.000000516 43 1 -0.000000189 -0.000001227 0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000059 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 29 33 88 104 106 115 DE= 3.64D-12 DEPred=-5.61D-12 R=-6.48D-01 Trust test=-6.48D-01 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00102 0.00173 0.00313 0.00371 0.00783 Eigenvalues --- 0.01044 0.01317 0.01538 0.01646 0.01812 Eigenvalues --- 0.01844 0.01955 0.01975 0.02004 0.02112 Eigenvalues --- 0.02117 0.02166 0.02174 0.02195 0.02214 Eigenvalues --- 0.02224 0.02234 0.02256 0.02328 0.02413 Eigenvalues --- 0.02467 0.02542 0.02560 0.02597 0.02737 Eigenvalues --- 0.02888 0.03308 0.03801 0.04945 0.05572 Eigenvalues --- 0.05689 0.05877 0.06412 0.06703 0.07522 Eigenvalues --- 0.08013 0.08590 0.09124 0.10031 0.11367 Eigenvalues --- 0.12724 0.13643 0.15265 0.15715 0.15843 Eigenvalues --- 0.15919 0.15977 0.16000 0.16016 0.16090 Eigenvalues --- 0.16336 0.17219 0.19143 0.20453 0.20724 Eigenvalues --- 0.21986 0.22307 0.22337 0.22841 0.23334 Eigenvalues --- 0.23951 0.24130 0.24291 0.24556 0.24919 Eigenvalues --- 0.25005 0.25695 0.25945 0.26720 0.27303 Eigenvalues --- 0.28702 0.29821 0.30554 0.31703 0.32347 Eigenvalues --- 0.33132 0.33759 0.34259 0.34661 0.34980 Eigenvalues --- 0.35110 0.35329 0.35383 0.35426 0.35467 Eigenvalues --- 0.35490 0.35600 0.35630 0.35869 0.35944 Eigenvalues --- 0.36057 0.36260 0.36608 0.39986 0.42368 Eigenvalues --- 0.42703 0.43287 0.44883 0.46171 0.46507 Eigenvalues --- 0.46691 0.47607 0.48294 0.48797 0.49218 Eigenvalues --- 0.50591 0.51111 0.51661 0.53028 0.53291 Eigenvalues --- 0.54238 0.55918 0.56617 0.58951 0.60038 Eigenvalues --- 0.64797 0.68452 1.27305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-8.95685140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42653 0.57347 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 -0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 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0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000007 0.000004 NO Predicted change in Energy=-9.390584D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704798 5.287714 7.303587 2 9 0 -1.133241 7.890924 3.766125 3 9 0 3.822571 9.715665 3.919578 4 8 0 3.136776 5.682797 4.877094 5 1 0 3.383862 5.429997 3.961544 6 7 0 5.344250 7.383676 0.976045 7 7 0 4.519337 5.987265 2.532665 8 7 0 5.005890 7.108941 3.116847 9 7 0 2.010128 7.549712 8.469476 10 7 0 -0.422593 9.362521 15.450281 11 6 0 4.742462 6.202942 1.250435 12 6 0 5.487711 7.927077 2.170921 13 6 0 4.928922 7.269572 4.559364 14 6 0 3.522457 6.995633 5.054912 15 6 0 2.376007 8.048008 4.911728 16 6 0 1.037590 7.525804 4.551419 17 6 0 0.081561 8.356562 4.102340 18 6 0 0.274774 9.788455 4.207898 19 6 0 1.550863 10.215979 4.186944 20 6 0 2.585937 9.400612 4.372439 21 6 0 3.025132 7.624240 6.286461 22 6 0 2.275302 6.935010 7.356406 23 6 0 1.066979 5.490199 8.883088 24 6 0 1.322290 6.746506 9.352208 25 6 0 0.939916 7.292741 10.667432 26 6 0 0.257110 6.517403 11.611075 27 6 0 -0.095502 7.044564 12.840461 28 6 0 0.233018 8.368266 13.148867 29 6 0 0.915265 9.152613 12.215215 30 6 0 1.262896 8.615108 10.987779 31 6 0 -0.129855 8.918740 14.422294 32 1 0 4.461241 5.483679 0.494698 33 1 0 5.921474 8.890515 2.393955 34 1 0 0.833435 6.470107 4.665983 35 1 0 -0.580743 10.406696 4.473346 36 1 0 3.628605 8.430202 6.690201 37 1 0 0.550497 4.677664 9.371308 38 1 0 -0.004257 5.489163 11.389763 39 1 0 -0.624259 6.436084 13.564822 40 1 0 1.169634 10.178651 12.454664 41 1 0 1.791189 9.216187 10.258708 42 1 0 5.264825 8.271460 4.807238 43 1 0 5.590745 6.540342 5.033387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229225 0.000000 3 F 5.961815 5.283304 0.000000 4 O 2.845087 4.933875 4.201331 0.000000 5 H 3.742827 5.147677 4.308269 0.981423 0.000000 6 N 7.594502 7.071049 4.051921 4.794175 4.071018 7 N 5.583252 6.090729 4.038562 2.738709 1.908284 8 N 5.634081 6.222699 2.973152 2.936995 2.482607 9 N 2.563037 5.667337 5.355173 4.202370 5.167378 10 N 9.354062 11.797886 12.292406 11.747415 12.725758 11 C 6.834156 6.610738 4.506634 4.000179 3.129432 12 C 6.900792 6.810505 3.004919 4.229310 3.723965 13 C 4.674773 6.145334 2.759839 2.414663 2.475609 14 C 3.358185 4.913048 2.962706 1.379822 1.914649 15 C 3.713588 3.694847 2.420329 2.484793 2.961859 16 C 3.609521 2.337200 3.598727 2.812352 3.200837 17 C 4.722362 1.343727 3.984434 4.133232 4.414726 18 C 5.646674 2.403808 3.560238 5.049289 5.359411 19 C 5.833091 3.575945 2.341465 4.851925 5.129944 20 C 5.126789 4.059441 1.354107 3.792130 4.070787 21 C 2.870049 4.869833 3.257623 2.401662 3.216929 22 C 1.744089 5.042028 4.683788 2.908120 3.875443 23 C 1.715412 6.065291 7.077025 4.513219 5.439961 24 C 2.543862 6.208352 6.676884 4.944743 5.919674 25 C 3.990067 7.230757 7.727471 6.398916 7.376424 26 C 4.707695 8.084731 9.060934 7.371265 8.335128 27 C 6.081495 9.172611 10.102883 8.701566 9.672020 28 C 6.769286 9.493701 9.994005 9.168739 10.147322 29 C 6.299595 8.784950 8.808351 8.415626 9.384825 30 C 4.983984 7.643180 7.597541 7.032094 8.000713 31 C 8.199164 10.752540 11.250058 10.594954 11.573454 32 H 7.348288 6.913414 5.481551 4.582493 3.630791 33 H 7.407092 7.256103 2.722827 4.920363 4.568588 34 H 3.018987 2.587717 4.475009 2.443319 2.843017 35 H 6.279963 2.671053 4.491476 6.024798 6.383383 36 H 3.735306 5.613931 3.060457 3.328287 4.062845 37 H 2.445412 6.676682 8.112292 5.281769 6.153008 38 H 4.433767 8.072355 9.397426 7.233149 8.164637 39 H 6.778373 9.919178 11.115786 9.496813 10.454674 40 H 7.123290 9.275108 8.949867 9.027841 9.979259 41 H 4.916615 7.243082 6.675370 6.577022 7.518386 42 H 5.273357 6.493379 2.225706 3.351813 3.511002 43 H 4.671560 6.974383 3.801275 2.604184 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631976 6.149756 0.000000 10 N 15.705916 14.236567 13.662380 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436850 12 C 1.320452 2.198062 1.340252 7.204706 14.605944 13 C 3.609113 2.433020 1.453472 4.887414 12.313863 14 C 4.484045 2.893494 2.443257 3.775366 11.367905 15 C 4.974073 3.807949 3.319598 3.611058 10.982768 16 C 5.599181 4.308717 4.240186 4.037025 11.148580 17 C 6.198074 5.269849 5.174627 4.841720 11.403591 18 C 6.475139 5.939005 5.545598 5.117077 11.272041 19 C 5.720280 5.424989 4.768229 5.065569 11.466720 20 C 4.817864 4.332868 3.561522 4.532450 11.479167 21 C 5.799715 4.359280 3.772981 2.408598 9.944045 22 C 7.094275 5.403924 5.045812 1.298885 8.870303 23 C 9.187036 7.245256 7.168324 2.302650 7.767993 24 C 9.313552 7.569922 7.251206 1.377489 6.861097 25 C 10.645629 8.982815 8.577719 2.458129 5.386656 26 C 11.820884 10.043165 9.749499 3.742777 4.826613 27 C 13.056427 11.343072 10.980757 4.877947 3.505862 28 C 13.239022 11.693821 11.180680 5.071967 2.591308 29 C 12.209176 10.805579 10.182834 4.218836 3.507075 30 C 10.881576 9.433924 8.844779 2.834656 4.828398 31 C 14.598762 13.098543 12.548481 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203910 33 H 2.148074 3.227087 2.129524 7.349036 14.523691 34 H 5.898958 4.286031 4.496366 4.125132 11.235869 35 H 7.515006 7.021997 6.627650 5.553740 11.027620 36 H 6.057247 4.903719 4.051112 2.561357 9.696412 37 H 10.039074 8.014598 8.054806 3.345517 7.736194 38 H 11.859226 9.957872 9.806447 4.102644 5.627230 39 H 13.964181 12.180580 11.887451 5.843177 3.487070 40 H 12.529884 11.279818 10.551531 4.847626 3.489266 41 H 10.106937 8.806843 8.110547 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952369 12.116580 43 H 4.151385 2.776224 2.082903 5.064223 12.354619 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612093 1.516165 0.000000 15 C 4.733861 4.148415 2.692118 1.562800 0.000000 16 C 5.135420 5.062743 3.899768 2.590203 1.481175 17 C 5.873281 5.756847 4.988720 3.820901 2.452508 18 C 6.446917 5.898196 5.303716 4.366318 2.817750 19 C 5.908795 4.980180 4.497921 3.874427 2.430282 20 C 4.962117 3.929157 3.172673 2.669600 1.471204 21 C 5.507346 4.805588 2.594816 1.469419 1.578237 22 C 6.626136 6.180050 3.870022 2.618386 2.688002 23 C 8.501445 8.398478 6.064269 4.790682 4.901800 24 C 8.810888 8.385425 6.021025 4.834206 4.745744 25 C 10.214052 9.657925 7.295286 6.185319 5.980043 26 C 11.294252 10.884065 8.492244 7.339923 7.191226 27 C 12.587411 12.074361 9.688758 8.585266 8.365409 28 C 12.907222 12.178741 9.850796 8.844017 8.517360 29 C 11.982253 11.103920 8.846883 7.919593 7.529598 30 C 10.617993 9.800991 7.521617 6.551887 6.203145 31 C 14.304296 13.514310 11.206621 10.236482 9.873621 32 H 1.080538 3.135850 4.464264 4.895188 5.516714 33 H 3.149724 1.079865 2.881251 4.052968 4.429372 34 H 5.197868 5.478173 4.174150 2.767360 2.220290 35 H 7.509675 6.948079 6.340769 5.367478 3.807618 36 H 5.982677 4.912566 2.752881 2.177942 2.208629 37 H 9.265399 9.315596 7.003099 5.730340 5.880439 38 H 11.218146 11.004190 8.611647 7.405235 7.360590 39 H 13.435036 13.015384 10.612766 9.482981 9.299244 40 H 12.413948 11.378521 9.215788 8.391884 7.930376 41 H 9.946790 8.985454 6.790965 5.916726 5.504258 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891548 3.182351 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349249 1.330643 0.000000 21 C 2.640148 3.737818 4.070469 3.646718 2.647994 22 C 3.122326 4.173997 4.696527 4.618989 3.883265 23 C 4.786220 5.660622 6.400000 6.679888 6.159912 24 C 4.871953 5.629636 6.067509 6.226511 5.782662 25 C 6.121231 6.705888 6.956766 7.135496 6.839550 26 C 7.173895 7.732686 8.093647 8.394700 8.132293 27 C 8.379958 8.837842 9.065715 9.362251 9.189585 28 C 8.676012 9.047802 9.053154 9.244826 9.144815 29 C 7.835511 8.194358 8.058018 8.123292 8.022580 30 C 6.531774 6.990827 6.951253 6.992644 6.791920 31 C 10.036801 10.337417 10.259338 10.453231 10.421483 32 H 5.687587 6.360041 7.060132 6.670655 5.822027 33 H 5.510845 6.108049 5.998492 4.906516 3.911573 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391352 4.388037 3.711106 2.720455 37 H 5.619652 6.443308 7.270283 7.651882 7.172025 38 H 7.210846 7.831723 8.375020 8.754530 8.441054 39 H 9.229879 9.681167 9.979914 10.342310 10.178099 40 H 8.337644 8.617727 8.304347 8.276589 8.242186 41 H 5.999871 6.446910 6.264129 6.158219 5.942542 42 H 4.300113 5.231668 5.249867 4.237858 2.939469 43 H 4.683445 5.875084 6.284205 5.526972 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127296 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346272 9.049096 9.481731 10.915903 33 H 5.014364 6.460997 8.788465 8.612000 9.788729 34 H 2.959984 3.087635 4.335751 4.719754 6.058503 35 H 4.902222 5.340565 6.806816 6.389195 7.097593 36 H 1.084787 2.123878 4.473734 3.903870 4.933683 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725980 2.737202 2.160120 39 H 8.228263 6.870286 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402270 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478416 6.206917 7.348783 43 H 3.054080 4.067474 6.032202 6.075725 7.344303 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929675 13.252099 13.650153 12.783017 11.407892 33 H 11.075738 12.195943 12.177823 11.026693 9.779162 34 H 6.969124 8.247122 8.713370 8.012081 6.689587 35 H 8.171644 9.030393 8.948858 7.984190 7.003330 36 H 6.264246 7.322203 7.297136 6.197569 4.909169 37 H 2.913293 4.249065 5.290679 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628217 9.735043 9.742239 8.635579 7.371066 43 H 8.468422 9.671508 9.894825 8.958947 7.647857 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464780 4.164851 0.000000 34 H 10.104916 5.615481 6.075247 0.000000 35 H 10.069701 8.092425 6.992960 4.187331 0.000000 36 H 8.611036 6.910828 4.891510 3.968931 5.151659 37 H 6.630390 9.733333 9.761094 5.043113 7.621781 38 H 4.579740 11.774682 11.296373 6.846401 8.505956 39 H 2.672690 14.056939 13.177979 9.017504 9.920816 40 H 2.673502 13.263416 11.200765 8.633069 8.174182 41 H 4.595033 10.788729 8.889300 6.303715 6.365044 42 H 11.044041 5.197641 2.576500 4.785608 6.232286 43 H 11.248717 4.794998 3.549548 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628219 2.245094 0.000000 39 H 8.326090 4.696558 2.451927 0.000000 40 H 6.506354 6.336503 4.950084 4.296197 0.000000 41 H 4.090001 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481376 8.878854 10.711919 8.882066 43 H 3.188511 6.905884 8.533027 10.555688 9.373307 41 42 43 41 H 0.000000 42 H 6.532778 0.000000 43 H 6.992908 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193386 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8026533979 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2684 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2637 2477. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 4 cycles NFock= 4 Conv=0.14D-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 -0.000001084 0.000000096 -0.000000422 2 9 0.000000566 0.000001938 -0.000000398 3 9 0.000001277 -0.000000280 0.000000555 4 8 -0.000000546 -0.000000104 -0.000000173 5 1 -0.000000562 -0.000000075 -0.000000166 6 7 0.000000726 -0.000000411 0.000000280 7 7 -0.000000015 -0.000000252 0.000000083 8 7 0.000000238 -0.000000699 0.000000250 9 7 -0.000000262 -0.000000163 0.000000042 10 7 -0.000000336 -0.000000233 -0.000000166 11 6 0.000000093 -0.000000370 0.000000227 12 6 0.000000745 -0.000000750 0.000000673 13 6 0.000000199 -0.000000854 0.000000274 14 6 -0.000000034 -0.000000339 0.000000058 15 6 0.000000562 0.000000223 0.000000113 16 6 0.000000277 0.000000848 -0.000000140 17 6 0.000000633 0.000001289 -0.000000173 18 6 0.000001381 0.000001347 0.000000052 19 6 0.000001569 0.000000553 0.000000361 20 6 0.000001130 0.000000324 0.000000281 21 6 0.000000138 -0.000000246 0.000000088 22 6 -0.000000367 -0.000000137 -0.000000065 23 6 -0.000001176 0.000000221 -0.000000473 24 6 -0.000000694 -0.000000020 -0.000000239 25 6 -0.000000629 -0.000000046 -0.000000217 26 6 -0.000001081 0.000000120 -0.000000474 27 6 -0.000001049 0.000000000 -0.000000409 28 6 -0.000000497 -0.000000132 -0.000000134 29 6 0.000000018 -0.000000226 0.000000011 30 6 -0.000000095 -0.000000282 0.000000000 31 6 -0.000000483 -0.000000052 0.000000103 32 1 -0.000000057 -0.000000030 -0.000000051 33 1 0.000001166 -0.000000931 0.000000691 34 1 -0.000000192 0.000000902 -0.000000358 35 1 0.000001543 0.000001589 0.000000086 36 1 0.000000405 -0.000000604 0.000000341 37 1 -0.000001600 0.000000340 -0.000000675 38 1 -0.000001518 0.000000267 -0.000000609 39 1 -0.000001406 0.000000193 -0.000000536 40 1 0.000000396 -0.000000407 0.000000278 41 1 0.000000262 -0.000000356 0.000000207 42 1 0.000000559 -0.000001048 0.000000524 43 1 -0.000000200 -0.000001201 0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000029 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 29 33 88 104 106 116 DE= 2.27D-12 DEPred=-9.39D-12 R=-2.42D-01 Trust test=-2.42D-01 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00096 0.00160 0.00283 0.00385 0.00775 Eigenvalues --- 0.01025 0.01340 0.01535 0.01650 0.01821 Eigenvalues --- 0.01862 0.01954 0.01990 0.02007 0.02082 Eigenvalues --- 0.02117 0.02166 0.02174 0.02190 0.02212 Eigenvalues --- 0.02224 0.02234 0.02258 0.02323 0.02416 Eigenvalues --- 0.02466 0.02540 0.02573 0.02595 0.02732 Eigenvalues --- 0.02996 0.03574 0.03829 0.04897 0.05596 Eigenvalues --- 0.05673 0.05862 0.06397 0.06696 0.07546 Eigenvalues --- 0.08053 0.08563 0.09186 0.09992 0.11666 Eigenvalues --- 0.12789 0.13213 0.15278 0.15723 0.15844 Eigenvalues --- 0.15908 0.15971 0.15999 0.16015 0.16102 Eigenvalues --- 0.16340 0.17395 0.19090 0.20507 0.20976 Eigenvalues --- 0.21990 0.22309 0.22377 0.22840 0.23380 Eigenvalues --- 0.23868 0.24064 0.24345 0.24521 0.24942 Eigenvalues --- 0.24983 0.25877 0.25997 0.26905 0.27419 Eigenvalues --- 0.28898 0.29823 0.30722 0.31707 0.32300 Eigenvalues --- 0.33075 0.33661 0.34273 0.34520 0.35019 Eigenvalues --- 0.35088 0.35314 0.35376 0.35459 0.35475 Eigenvalues --- 0.35486 0.35603 0.35638 0.35868 0.35958 Eigenvalues --- 0.36062 0.36293 0.36463 0.39710 0.42078 Eigenvalues --- 0.42264 0.42753 0.43741 0.46149 0.46247 Eigenvalues --- 0.46729 0.47785 0.48312 0.48827 0.49296 Eigenvalues --- 0.50612 0.51165 0.51665 0.52938 0.53552 Eigenvalues --- 0.54716 0.55877 0.57244 0.58943 0.59873 Eigenvalues --- 0.64730 0.68336 1.24985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-9.44070691D-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: 0.96550 0.03450 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 -0.00000 0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 -0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 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 0.000010 0.000004 NO Predicted change in Energy=-2.921212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704785 5.287720 7.303579 2 9 0 -1.133246 7.890929 3.766128 3 9 0 3.822564 9.715666 3.919560 4 8 0 3.136776 5.682799 4.877093 5 1 0 3.383869 5.429995 3.961545 6 7 0 5.344257 7.383666 0.976047 7 7 0 4.519356 5.987254 2.532673 8 7 0 5.005894 7.108939 3.116850 9 7 0 2.010124 7.549714 8.469474 10 7 0 -0.422578 9.362513 15.450288 11 6 0 4.742482 6.202926 1.250443 12 6 0 5.487708 7.927075 2.170921 13 6 0 4.928921 7.269577 4.559366 14 6 0 3.522455 6.995636 5.054910 15 6 0 2.376005 8.048010 4.911723 16 6 0 1.037587 7.525806 4.551415 17 6 0 0.081557 8.356566 4.102342 18 6 0 0.274769 9.788459 4.207906 19 6 0 1.550859 10.215980 4.186947 20 6 0 2.585935 9.400614 4.372433 21 6 0 3.025127 7.624244 6.286458 22 6 0 2.275296 6.935014 7.356402 23 6 0 1.066967 5.490204 8.883081 24 6 0 1.322283 6.746509 9.352204 25 6 0 0.939913 7.292742 10.667430 26 6 0 0.257111 6.517403 11.611074 27 6 0 -0.095498 7.044561 12.840462 28 6 0 0.233024 8.368263 13.148869 29 6 0 0.915268 9.152611 12.215216 30 6 0 1.262894 8.615108 10.987778 31 6 0 -0.129844 8.918734 14.422299 32 1 0 4.461272 5.483656 0.494709 33 1 0 5.921458 8.890520 2.393950 34 1 0 0.833434 6.470109 4.665973 35 1 0 -0.580745 10.406700 4.473363 36 1 0 3.628600 8.430206 6.690200 37 1 0 0.550483 4.677670 9.371299 38 1 0 -0.004258 5.489162 11.389762 39 1 0 -0.624252 6.436080 13.564824 40 1 0 1.169638 10.178649 12.454666 41 1 0 1.791185 9.216188 10.258707 42 1 0 5.264818 8.271468 4.807235 43 1 0 5.590746 6.540353 5.033394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229214 0.000000 3 F 5.961819 5.283300 0.000000 4 O 2.845087 4.933880 4.201333 0.000000 5 H 3.742827 5.147690 4.308271 0.981423 0.000000 6 N 7.594498 7.071061 4.051918 4.794171 4.071013 7 N 5.583252 6.090755 4.038568 2.738709 1.908283 8 N 5.634080 6.222709 2.973153 2.936994 2.482605 9 N 2.563037 5.667333 5.355185 4.202370 5.167379 10 N 9.354062 11.797890 12.292422 11.747415 12.725759 11 C 6.834154 6.610764 4.506637 4.000177 3.129429 12 C 6.900789 6.810508 3.004913 4.229306 3.723961 13 C 4.674775 6.145337 2.759842 2.414664 2.475609 14 C 3.358186 4.913049 2.962711 1.379822 1.914649 15 C 3.713585 3.694849 2.420330 2.484793 2.961862 16 C 3.609514 2.337200 3.598726 2.812355 3.200845 17 C 4.722351 1.343727 3.984432 4.133235 4.414737 18 C 5.646662 2.403809 3.560238 5.049291 5.359422 19 C 5.833081 3.575943 2.341465 4.851924 5.129950 20 C 5.126787 4.059441 1.354107 3.792131 4.070792 21 C 2.870049 4.869831 3.257631 2.401663 3.216930 22 C 1.744090 5.042023 4.683797 2.908120 3.875444 23 C 1.715412 6.065281 7.077033 4.513219 5.439961 24 C 2.543862 6.208346 6.676895 4.944743 5.919674 25 C 3.990067 7.230753 7.727483 6.398916 7.376424 26 C 4.707695 8.084729 9.060946 7.371264 8.335128 27 C 6.081495 9.172612 10.102896 8.701565 9.672020 28 C 6.769286 9.493702 9.994021 9.168739 10.147323 29 C 6.299595 8.784950 8.808366 8.415625 9.384825 30 C 4.983984 7.643177 7.597556 7.032094 8.000714 31 C 8.199165 10.752543 11.250074 10.594954 11.573455 32 H 7.348287 6.913448 5.481557 4.582492 3.630789 33 H 7.407088 7.256094 2.722812 4.920359 4.568583 34 H 3.018984 2.587717 4.475006 2.443320 2.843022 35 H 6.279946 2.671056 4.491476 6.024799 6.383393 36 H 3.735307 5.613929 3.060470 3.328287 4.062846 37 H 2.445412 6.676670 8.112299 5.281769 6.153008 38 H 4.433767 8.072353 9.397437 7.233149 8.164637 39 H 6.778373 9.919179 11.115799 9.496812 10.454674 40 H 7.123290 9.275108 8.949884 9.027841 9.979260 41 H 4.916615 7.243079 6.675385 6.577022 7.518387 42 H 5.273360 6.493376 2.225707 3.351814 3.511002 43 H 4.671566 6.974388 3.801277 2.604189 2.692966 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631978 6.149756 0.000000 10 N 15.705918 14.236568 13.662379 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835434 15.436853 12 C 1.320452 2.198062 1.340252 7.204704 14.605942 13 C 3.609113 2.433019 1.453472 4.887412 12.313858 14 C 4.484044 2.893497 2.443257 3.775367 11.367905 15 C 4.974074 3.807958 3.319599 3.611060 10.982775 16 C 5.599184 4.308733 4.240190 4.037027 11.148588 17 C 6.198086 5.269873 5.174636 4.841716 11.403594 18 C 6.475156 5.939031 5.545608 5.117069 11.272040 19 C 5.720293 5.425009 4.768237 5.065563 11.466722 20 C 4.817868 4.332882 3.561526 4.532453 11.479176 21 C 5.799716 4.359284 3.772981 2.408598 9.944045 22 C 7.094275 5.403926 5.045811 1.298885 8.870303 23 C 9.187034 7.245256 7.168324 2.302650 7.767994 24 C 9.313551 7.569924 7.251205 1.377489 6.861097 25 C 10.645629 8.982816 8.577718 2.458129 5.386656 26 C 11.820883 10.043165 9.749497 3.742777 4.826613 27 C 13.056426 11.343073 10.980755 4.877947 3.505863 28 C 13.239023 11.693822 11.180679 5.071967 2.591308 29 C 12.209178 10.805581 10.182833 4.218836 3.507076 30 C 10.881577 9.433926 8.844778 2.834656 4.828398 31 C 14.598764 13.098544 12.548480 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594975 16.203915 33 H 2.148074 3.227087 2.129524 7.349033 14.523688 34 H 5.898954 4.286040 4.496366 4.125138 11.235881 35 H 7.515025 7.022023 6.627661 5.553725 11.027612 36 H 6.057249 4.903722 4.051113 2.561356 9.696411 37 H 10.039071 8.014598 8.054806 3.345517 7.736195 38 H 11.859224 9.957871 9.806445 4.102644 5.627230 39 H 13.964180 12.180580 11.887449 5.843177 3.487070 40 H 12.529887 11.279821 10.551530 4.847626 3.489266 41 H 10.106939 8.806846 8.110547 2.454877 5.645766 42 H 3.933511 3.308623 2.067829 4.952368 12.116576 43 H 4.151385 2.776221 2.082903 5.064218 12.354608 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073184 3.612090 1.516165 0.000000 15 C 4.733869 4.148411 2.692116 1.562799 0.000000 16 C 5.135433 5.062741 3.899769 2.590204 1.481176 17 C 5.873305 5.756850 4.988723 3.820902 2.452509 18 C 6.446944 5.898202 5.303717 4.366319 2.817750 19 C 5.908817 4.980184 4.497921 3.874425 2.430280 20 C 4.962129 3.929155 3.172672 2.669600 1.471204 21 C 5.507350 4.805586 2.594815 1.469419 1.578237 22 C 6.626137 6.180048 3.870022 2.618386 2.688002 23 C 8.501444 8.398475 6.064270 4.790682 4.901799 24 C 8.810889 8.385423 6.021024 4.834206 4.745746 25 C 10.214053 9.657924 7.295284 6.185319 5.980047 26 C 11.294252 10.884063 8.492242 7.339923 7.191229 27 C 12.587412 12.074359 9.688755 8.585266 8.365414 28 C 12.907224 12.178740 9.850793 8.844017 8.517365 29 C 11.982256 11.103919 8.846879 7.919593 7.529602 30 C 10.617996 9.800990 7.521614 6.551887 6.203149 31 C 14.304299 13.514309 11.206617 10.236483 9.873627 32 H 1.080538 3.135850 4.464264 4.895191 5.516725 33 H 3.149724 1.079865 2.881252 4.052963 4.429361 34 H 5.197873 5.478166 4.174150 2.767360 2.220291 35 H 7.509705 6.948086 6.340769 5.367476 3.807617 36 H 5.982681 4.912566 2.752880 2.177942 2.208630 37 H 9.265397 9.315593 7.003100 5.730340 5.880438 38 H 11.218145 11.004187 8.611645 7.405235 7.360594 39 H 13.435036 13.015382 10.612763 9.482981 9.299249 40 H 12.413952 11.378521 9.215784 8.391884 7.930381 41 H 9.946794 8.985454 6.790962 5.916726 5.504261 42 H 4.147587 2.668041 1.085381 2.173689 2.899326 43 H 3.891546 3.182353 1.092924 2.117918 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448722 0.000000 19 C 2.762846 2.371377 1.345963 0.000000 20 C 2.438098 2.726700 2.349251 1.330642 0.000000 21 C 2.640148 3.737815 4.070464 3.646712 2.647994 22 C 3.122324 4.173991 4.696518 4.618982 3.883266 23 C 4.786217 5.660612 6.399988 6.679879 6.159912 24 C 4.871954 5.629630 6.067499 6.226504 5.782664 25 C 6.121234 6.705884 6.956758 7.135492 6.839554 26 C 7.173898 7.732684 8.093641 8.394696 8.132297 27 C 8.379964 8.837842 9.065711 9.362249 9.189591 28 C 8.676017 9.047802 9.053150 9.244825 9.144822 29 C 7.835516 8.194357 8.058012 8.123290 8.022586 30 C 6.531777 6.990825 6.951246 6.992640 6.791925 31 C 10.036808 10.337419 10.259336 10.453231 10.421491 32 H 5.687606 6.360073 7.060168 6.670684 5.822044 33 H 5.510834 6.108040 5.998485 4.906508 3.911561 34 H 1.081342 2.107539 3.396084 3.843919 3.427140 35 H 3.305244 2.186172 1.088390 2.159199 3.324192 36 H 3.479323 4.391349 4.388031 3.711102 2.720457 37 H 5.619648 6.443297 7.270270 7.651872 7.172024 38 H 7.210849 7.831721 8.375014 8.754526 8.441058 39 H 9.229884 9.681167 9.979911 10.342308 10.178105 40 H 8.337649 8.617727 8.304342 8.276588 8.242192 41 H 5.999873 6.446906 6.264120 6.158215 5.942547 42 H 4.300109 5.231664 5.249862 4.237851 2.939462 43 H 4.683448 5.875088 6.284205 5.526970 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269806 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623452 5.703780 4.229335 32 H 6.339478 7.346275 9.049096 9.481733 10.915906 33 H 5.014360 6.460993 8.788461 8.611996 9.788726 34 H 2.959986 3.087638 4.335753 4.719760 6.058511 35 H 4.902212 5.340551 6.806798 6.389178 7.097577 36 H 1.084787 2.123878 4.473734 3.903869 4.933682 37 H 4.931776 3.482872 1.079503 2.208198 2.944522 38 H 6.307096 4.853333 2.725981 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402271 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761017 4.149892 6.478418 6.206917 7.348782 43 H 3.054077 4.067473 6.032203 6.075722 7.344297 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929676 13.252102 13.650158 12.783022 11.407897 33 H 11.075734 12.195939 12.177820 11.026690 9.779159 34 H 6.969133 8.247132 8.713381 8.012091 6.689595 35 H 8.171631 9.030382 8.948846 7.984177 7.003314 36 H 6.264245 7.322202 7.297135 6.197568 4.909168 37 H 2.913293 4.249065 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628216 9.735041 9.742236 8.635576 7.371064 43 H 8.468416 9.671500 9.894815 8.958937 7.647849 31 32 33 34 35 31 C 0.000000 32 H 15.061736 0.000000 33 H 13.464777 4.164852 0.000000 34 H 10.104929 5.615491 6.075234 0.000000 35 H 10.069691 8.092464 6.992954 4.187332 0.000000 36 H 8.611035 6.910833 4.891508 3.968933 5.151648 37 H 6.630390 9.733331 9.761090 5.043114 7.621761 38 H 4.579740 11.774683 11.296369 6.846409 8.505944 39 H 2.672691 14.056941 13.177975 9.017515 9.920805 40 H 2.673503 13.263423 11.200762 8.633079 8.174170 41 H 4.595034 10.788735 8.889297 6.303722 6.365027 42 H 11.044038 5.197641 2.576499 4.785605 6.232278 43 H 11.248706 4.794996 3.549552 4.771997 7.304079 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628218 2.245094 0.000000 39 H 8.326089 4.696558 2.451927 0.000000 40 H 6.506352 6.336503 4.950084 4.296197 0.000000 41 H 4.090000 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481379 8.878853 10.711917 8.882063 43 H 3.188505 6.905886 8.533023 10.555680 9.373296 41 42 43 41 H 0.000000 42 H 6.532776 0.000000 43 H 6.992900 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193382 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024250152 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2240 188. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2581 1364. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 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 -0.000001028 0.000000141 -0.000000431 2 9 0.000000549 0.000001911 -0.000000360 3 9 0.000001494 -0.000000241 0.000000552 4 8 -0.000000578 -0.000000160 -0.000000166 5 1 -0.000000540 -0.000000005 -0.000000102 6 7 0.000000714 -0.000000495 0.000000492 7 7 -0.000000279 -0.000000506 0.000000119 8 7 0.000000436 -0.000000642 0.000000340 9 7 -0.000000233 -0.000000124 -0.000000054 10 7 -0.000000447 -0.000000079 0.000000125 11 6 0.000000193 -0.000000028 0.000000029 12 6 0.000000822 -0.000000774 0.000000236 13 6 0.000000139 -0.000000833 0.000000322 14 6 0.000000062 -0.000000296 0.000000155 15 6 0.000000234 0.000000306 0.000000013 16 6 0.000000405 0.000000839 -0.000000156 17 6 0.000000763 0.000001492 -0.000000205 18 6 0.000001280 0.000000985 0.000000159 19 6 0.000001531 0.000001042 0.000000198 20 6 0.000000951 -0.000000104 0.000000528 21 6 0.000000051 -0.000000383 0.000000161 22 6 -0.000000347 -0.000000153 -0.000000075 23 6 -0.000001167 0.000000138 -0.000000502 24 6 -0.000000650 0.000000025 -0.000000280 25 6 -0.000000619 -0.000000039 -0.000000201 26 6 -0.000001126 0.000000085 -0.000000382 27 6 -0.000001049 0.000000097 -0.000000365 28 6 -0.000000486 -0.000000111 -0.000000190 29 6 -0.000000040 -0.000000268 0.000000109 30 6 -0.000000079 -0.000000189 0.000000074 31 6 -0.000000343 -0.000000275 -0.000000331 32 1 -0.000000093 0.000000002 0.000000024 33 1 0.000001202 -0.000001014 0.000000724 34 1 -0.000000195 0.000000970 -0.000000320 35 1 0.000001569 0.000001564 0.000000013 36 1 0.000000387 -0.000000606 0.000000303 37 1 -0.000001600 0.000000323 -0.000000660 38 1 -0.000001518 0.000000255 -0.000000620 39 1 -0.000001393 0.000000202 -0.000000564 40 1 0.000000383 -0.000000429 0.000000257 41 1 0.000000268 -0.000000355 0.000000200 42 1 0.000000622 -0.000001025 0.000000531 43 1 -0.000000244 -0.000001241 0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000061 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 29 30 33 88 104 106 117 DE= -4.59D-11 DEPred=-2.92D-12 R= 1.57D+01 Trust test= 1.57D+01 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00109 0.00194 0.00286 0.00395 0.00818 Eigenvalues --- 0.01120 0.01392 0.01578 0.01652 0.01817 Eigenvalues --- 0.01851 0.01969 0.02001 0.02032 0.02099 Eigenvalues --- 0.02118 0.02167 0.02175 0.02197 0.02216 Eigenvalues --- 0.02232 0.02238 0.02269 0.02329 0.02417 Eigenvalues --- 0.02458 0.02533 0.02585 0.02597 0.02733 Eigenvalues --- 0.02954 0.03705 0.03908 0.04935 0.05594 Eigenvalues --- 0.05676 0.05882 0.06520 0.06712 0.07530 Eigenvalues --- 0.08043 0.08599 0.09220 0.10263 0.11568 Eigenvalues --- 0.12872 0.13495 0.15281 0.15713 0.15831 Eigenvalues --- 0.15921 0.15971 0.16000 0.16017 0.16099 Eigenvalues --- 0.16412 0.17334 0.19097 0.20460 0.20913 Eigenvalues --- 0.21977 0.22314 0.22391 0.22777 0.23356 Eigenvalues --- 0.23872 0.24092 0.24370 0.24493 0.24947 Eigenvalues --- 0.24991 0.25840 0.25956 0.26837 0.27365 Eigenvalues --- 0.28858 0.29842 0.30619 0.31776 0.32371 Eigenvalues --- 0.33063 0.33651 0.34265 0.34570 0.35008 Eigenvalues --- 0.35094 0.35323 0.35380 0.35459 0.35477 Eigenvalues --- 0.35490 0.35600 0.35639 0.35864 0.35956 Eigenvalues --- 0.36061 0.36273 0.36485 0.39578 0.42190 Eigenvalues --- 0.42501 0.42756 0.43556 0.46158 0.46284 Eigenvalues --- 0.46767 0.47842 0.48285 0.48775 0.49334 Eigenvalues --- 0.50704 0.51153 0.51747 0.52919 0.53488 Eigenvalues --- 0.54696 0.55881 0.56846 0.58898 0.59962 Eigenvalues --- 0.64735 0.68255 1.26739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-5.99174224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08950997D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95327 R22 2.77680 0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 -0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 -0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 -0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 A26 2.03506 -0.00000 0.00000 -0.00000 -0.00000 2.03505 A27 2.15078 0.00000 0.00000 -0.00000 -0.00000 2.15078 A28 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A29 2.08160 -0.00000 0.00000 0.00000 0.00000 2.08160 A30 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A31 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A32 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A33 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A34 2.10896 -0.00000 0.00000 -0.00000 -0.00000 2.10896 A35 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A36 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A37 2.02556 0.00000 0.00000 0.00000 0.00000 2.02556 A38 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 A39 2.17560 -0.00000 0.00000 -0.00000 -0.00000 2.17560 A40 2.14206 -0.00000 0.00000 -0.00000 -0.00000 2.14205 A41 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 A42 2.11906 -0.00000 0.00000 -0.00000 -0.00000 2.11906 A43 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A44 2.18862 -0.00000 0.00000 0.00000 0.00000 2.18862 A45 2.02806 0.00000 0.00000 -0.00000 -0.00000 2.02805 A46 2.15008 -0.00000 0.00000 -0.00000 -0.00000 2.15008 A47 1.93212 0.00000 0.00000 -0.00000 -0.00000 1.93212 A48 1.93849 0.00000 0.00000 0.00000 0.00000 1.93849 A49 1.98904 0.00000 0.00000 0.00000 0.00000 1.98904 A50 2.19543 -0.00000 0.00000 -0.00000 -0.00000 2.19543 A51 2.09846 -0.00000 0.00000 0.00000 0.00000 2.09846 A52 1.93426 0.00000 0.00000 0.00000 0.00000 1.93426 A53 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A54 2.24818 -0.00000 0.00000 -0.00000 -0.00000 2.24818 A55 1.99302 0.00000 0.00000 0.00000 0.00000 1.99302 A56 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A57 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A58 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A59 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A60 2.07396 -0.00000 0.00000 0.00000 0.00000 2.07396 A61 2.10898 -0.00000 0.00000 -0.00000 -0.00000 2.10898 A62 2.10098 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.45232 D42 -0.07057 -0.00000 0.00000 0.00000 0.00000 -0.07057 D43 0.09847 0.00000 0.00000 -0.00000 -0.00000 0.09847 D44 2.66863 0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35732 0.00000 0.00000 -0.00000 -0.00000 -2.35732 D46 0.21285 0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86660 0.00000 0.00000 0.00001 0.00001 -2.86659 D48 0.28900 0.00000 0.00000 0.00001 0.00001 0.28901 D49 -0.27285 0.00000 0.00000 0.00001 0.00001 -0.27285 D50 2.88275 0.00000 0.00000 0.00001 0.00001 2.88276 D51 2.30172 0.00000 0.00000 0.00001 0.00001 2.30173 D52 -0.82587 0.00000 0.00000 0.00002 0.00002 -0.82585 D53 0.05897 -0.00000 0.00000 -0.00002 -0.00002 0.05895 D54 3.05694 -0.00000 0.00000 -0.00001 -0.00001 3.05692 D55 -2.49213 -0.00000 0.00000 -0.00001 -0.00001 -2.49215 D56 0.50583 -0.00000 0.00000 -0.00001 -0.00001 0.50582 D57 1.22440 -0.00000 0.00000 -0.00002 -0.00002 1.22438 D58 -2.06082 -0.00000 0.00000 -0.00002 -0.00002 -2.06084 D59 -0.20588 -0.00000 0.00000 -0.00001 -0.00001 -0.20589 D60 -2.56108 -0.00000 0.00000 -0.00000 -0.00000 -2.56108 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 -0.00000 -0.00000 -0.20196 D65 -0.02055 0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 -0.00000 0.00000 -0.00000 -0.00000 -2.83982 D68 0.48939 -0.00000 0.00000 -0.00001 -0.00001 0.48938 D69 0.49329 -0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46068 -0.00000 0.00000 -0.00000 -0.00000 -2.46069 D71 -0.26551 0.00000 0.00000 -0.00000 -0.00000 -0.26551 D72 2.67513 0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74837 0.00000 0.00000 0.00001 0.00001 2.74838 D74 -0.24435 0.00000 0.00000 0.00001 0.00001 -0.24435 D75 -0.10659 0.00000 0.00000 0.00002 0.00002 -0.10658 D76 3.00916 0.00000 0.00000 0.00002 0.00002 3.00918 D77 1.22914 0.00000 0.00000 0.00002 0.00002 1.22915 D78 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0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000022 0.000004 NO Predicted change in Energy=-1.547312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704813 5.287707 7.303592 2 9 0 -1.133239 7.890936 3.766145 3 9 0 3.822581 9.715662 3.919583 4 8 0 3.136775 5.682794 4.877092 5 1 0 3.383852 5.429997 3.961538 6 7 0 5.344244 7.383678 0.976038 7 7 0 4.519320 5.987269 2.532654 8 7 0 5.005884 7.108938 3.116840 9 7 0 2.010134 7.549709 8.469477 10 7 0 -0.422620 9.362529 15.450268 11 6 0 4.742444 6.202949 1.250425 12 6 0 5.487712 7.927072 2.170916 13 6 0 4.928924 7.269564 4.559358 14 6 0 3.522460 6.995628 5.054911 15 6 0 2.376013 8.048009 4.911735 16 6 0 1.037593 7.525809 4.551432 17 6 0 0.081566 8.356570 4.102354 18 6 0 0.274784 9.788462 4.207910 19 6 0 1.550874 10.215982 4.186951 20 6 0 2.585946 9.400612 4.372445 21 6 0 3.025143 7.624234 6.286464 22 6 0 2.275312 6.935005 7.356409 23 6 0 1.066991 5.490194 8.883092 24 6 0 1.322297 6.746503 9.352209 25 6 0 0.939918 7.292739 10.667432 26 6 0 0.257126 6.517397 11.611080 27 6 0 -0.095494 7.044560 12.840463 28 6 0 0.233006 8.368270 13.148860 29 6 0 0.915239 9.152621 12.215202 30 6 0 1.262877 8.615113 10.987769 31 6 0 -0.129876 8.918746 14.422284 32 1 0 4.461215 5.483692 0.494686 33 1 0 5.921485 8.890506 2.393953 34 1 0 0.833434 6.470114 4.665999 35 1 0 -0.580730 10.406707 4.473359 36 1 0 3.628622 8.430193 6.690204 37 1 0 0.550510 4.677659 9.371312 38 1 0 -0.004225 5.489150 11.389776 39 1 0 -0.624241 6.436076 13.564829 40 1 0 1.169592 10.178665 12.454644 41 1 0 1.791160 9.216196 10.258694 42 1 0 5.264832 8.271450 4.807234 43 1 0 5.590747 6.540330 5.033375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229232 0.000000 3 F 5.961815 5.283306 0.000000 4 O 2.845085 4.933874 4.201331 0.000000 5 H 3.742826 5.147670 4.308267 0.981423 0.000000 6 N 7.594504 7.071053 4.051921 4.794179 4.071021 7 N 5.583250 6.090720 4.038555 2.738708 1.908284 8 N 5.634079 6.222697 2.973149 2.936996 2.482609 9 N 2.563037 5.667325 5.355171 4.202371 5.167378 10 N 9.354062 11.797852 12.292401 11.747417 12.725760 11 C 6.834157 6.610733 4.506629 4.000181 3.129434 12 C 6.900793 6.810511 3.004921 4.229312 3.723968 13 C 4.674770 6.145333 2.759837 2.414663 2.475610 14 C 3.358184 4.913047 2.962706 1.379821 1.914648 15 C 3.713590 3.694847 2.420329 2.484794 2.961857 16 C 3.609524 2.337200 3.598728 2.812352 3.200834 17 C 4.722369 1.343727 3.984436 4.133231 4.414720 18 C 5.646683 2.403808 3.560238 5.049288 5.359405 19 C 5.833099 3.575945 2.341465 4.851925 5.129939 20 C 5.126793 4.059441 1.354107 3.792130 4.070784 21 C 2.870049 4.869833 3.257622 2.401662 3.216928 22 C 1.744090 5.042025 4.683787 2.908120 3.875443 23 C 1.715412 6.065288 7.077024 4.513218 5.439960 24 C 2.543862 6.208341 6.676882 4.944743 5.919673 25 C 3.990067 7.230738 7.727468 6.398917 7.376424 26 C 4.707695 8.084722 9.060933 7.371265 8.335128 27 C 6.081495 9.172596 10.102881 8.701566 9.672020 28 C 6.769286 9.493672 9.994001 9.168740 10.147323 29 C 6.299595 8.784912 8.808345 8.415628 9.384826 30 C 4.983984 7.643145 7.597535 7.032096 8.000714 31 C 8.199165 10.752508 11.250054 10.594956 11.573455 32 H 7.348290 6.913405 5.481545 4.582495 3.630792 33 H 7.407094 7.256114 2.722835 4.920367 4.568591 34 H 3.018987 2.587716 4.475010 2.443320 2.843016 35 H 6.279974 2.671053 4.491476 6.024798 6.383378 36 H 3.735305 5.613932 3.060456 3.328287 4.062844 37 H 2.445412 6.676680 8.112292 5.281769 6.153007 38 H 4.433767 8.072360 9.397426 7.233148 8.164636 39 H 6.778372 9.919169 11.115785 9.496813 10.454674 40 H 7.123290 9.275061 8.949860 9.027844 9.979261 41 H 4.916616 7.243039 6.675363 6.577025 7.518387 42 H 5.273354 6.493379 2.225704 3.351813 3.511003 43 H 4.671556 6.974381 3.801273 2.604184 2.692965 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203383 6.631975 6.149758 0.000000 10 N 15.705919 14.236569 13.662386 7.611574 0.000000 11 C 1.353356 1.319247 2.091344 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204709 14.605949 13 C 3.609113 2.433020 1.453472 4.887417 12.313872 14 C 4.484048 2.893492 2.443257 3.775367 11.367908 15 C 4.974077 3.807944 3.319597 3.611052 10.982759 16 C 5.599187 4.308711 4.240186 4.037014 11.148560 17 C 6.198076 5.269839 5.174624 4.841711 11.403565 18 C 6.475138 5.938993 5.545593 5.117072 11.272019 19 C 5.720276 5.424977 4.768224 5.065567 11.466707 20 C 4.817864 4.332860 3.561518 4.532447 11.479158 21 C 5.799717 4.359278 3.772980 2.408598 9.944046 22 C 7.094278 5.403923 5.045812 1.298885 8.870303 23 C 9.187038 7.245255 7.168324 2.302650 7.767993 24 C 9.313554 7.569922 7.251207 1.377489 6.861097 25 C 10.645631 8.982815 8.577721 2.458129 5.386656 26 C 11.820886 10.043165 9.749500 3.742777 4.826613 27 C 13.056429 11.343073 10.980758 4.877947 3.505863 28 C 13.239024 11.693822 11.180684 5.071967 2.591308 29 C 12.209179 10.805581 10.182839 4.218836 3.507076 30 C 10.881578 9.433926 8.844783 2.834656 4.828398 31 C 14.598765 13.098545 12.548486 6.472234 1.157322 32 H 2.149741 2.100067 3.132695 8.594970 16.203908 33 H 2.148073 3.227087 2.129524 7.349041 14.523699 34 H 5.898968 4.286030 4.496369 4.125117 11.235844 35 H 7.515003 7.021985 6.627645 5.553735 11.027594 36 H 6.057247 4.903717 4.051110 2.561360 9.696419 37 H 10.039076 8.014598 8.054806 3.345517 7.736194 38 H 11.859228 9.957870 9.806445 4.102644 5.627230 39 H 13.964183 12.180580 11.887452 5.843177 3.487070 40 H 12.529887 11.279821 10.551538 4.847626 3.489266 41 H 10.106940 8.806845 8.110553 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116589 43 H 4.151383 2.776227 2.082903 5.064231 12.354637 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612096 1.516165 0.000000 15 C 4.733860 4.148420 2.692119 1.562801 0.000000 16 C 5.135419 5.062750 3.899768 2.590203 1.481175 17 C 5.873276 5.756852 4.988719 3.820900 2.452508 18 C 6.446907 5.898198 5.303715 4.366319 2.817750 19 C 5.908785 4.980181 4.497920 3.874427 2.430283 20 C 4.962111 3.929160 3.172672 2.669600 1.471204 21 C 5.507346 4.805590 2.594816 1.469419 1.578237 22 C 6.626136 6.180052 3.870023 2.618386 2.688001 23 C 8.501446 8.398480 6.064269 4.790681 4.901799 24 C 8.810889 8.385428 6.021028 4.834206 4.745740 25 C 10.214052 9.657929 7.295291 6.185320 5.980037 26 C 11.294252 10.884068 8.492246 7.339923 7.191223 27 C 12.587412 12.074364 9.688762 8.585267 8.365404 28 C 12.907222 12.178746 9.850804 8.844018 8.517351 29 C 11.982253 11.103926 8.846893 7.919595 7.529585 30 C 10.617994 9.800997 7.521627 6.551889 6.203134 31 C 14.304297 13.514316 11.206630 10.236484 9.873611 32 H 1.080538 3.135850 4.464264 4.895188 5.516712 33 H 3.149723 1.079865 2.881251 4.052972 4.429379 34 H 5.197873 5.478182 4.174151 2.767360 2.220290 35 H 7.509665 6.948081 6.340769 5.367479 3.807618 36 H 5.982676 4.912567 2.752880 2.177941 2.208629 37 H 9.265400 9.315598 7.003099 5.730339 5.880438 38 H 11.218146 11.004191 8.611646 7.405234 7.360591 39 H 13.435036 13.015387 10.612768 9.482981 9.299241 40 H 12.413948 11.378528 9.215801 8.391887 7.930361 41 H 9.946791 8.985460 6.790977 5.916729 5.504242 42 H 4.147587 2.668041 1.085381 2.173689 2.899331 43 H 3.891549 3.182348 1.092924 2.117917 3.552803 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349249 1.330643 0.000000 21 C 2.640147 3.737819 4.070472 3.646721 2.647995 22 C 3.122322 4.173996 4.696529 4.618992 3.883265 23 C 4.786217 5.660621 6.400003 6.679892 6.159913 24 C 4.871944 5.629628 6.067506 6.226510 5.782660 25 C 6.121218 6.705874 6.956756 7.135492 6.839546 26 C 7.173887 7.732680 8.093647 8.394702 8.132292 27 C 8.379948 8.837832 9.065710 9.362250 9.189583 28 C 8.675993 9.047780 9.053137 9.244816 9.144808 29 C 7.835487 8.194328 8.057991 8.123274 8.022568 30 C 6.531751 6.990800 6.951228 6.992628 6.791909 31 C 10.036781 10.337393 10.259318 10.453219 10.421475 32 H 5.687585 6.360033 7.060119 6.670642 5.822019 33 H 5.510855 6.108059 5.998500 4.906523 3.911580 34 H 1.081342 2.107538 3.396082 3.843922 3.427141 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479322 4.391354 4.388042 3.711112 2.720458 37 H 5.619649 6.443308 7.270287 7.651886 7.172026 38 H 7.210846 7.831728 8.375030 8.754539 8.441057 39 H 9.229872 9.681161 9.979914 10.342312 10.178099 40 H 8.337615 8.617690 8.304311 8.276564 8.242170 41 H 5.999842 6.446874 6.264095 6.158196 5.942526 42 H 4.300112 5.231668 5.249866 4.237858 2.939469 43 H 4.683444 5.875083 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339472 7.346272 9.049097 9.481730 10.915903 33 H 5.014368 6.461001 8.788467 8.612004 9.788734 34 H 2.959980 3.087627 4.335742 4.719740 6.058485 35 H 4.902226 5.340568 6.806822 6.389193 7.097584 36 H 1.084787 2.123879 4.473735 3.903872 4.933687 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853332 2.725980 2.737202 2.160120 39 H 8.228264 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453726 3.723103 4.037300 2.672252 2.142747 42 H 2.761017 4.149892 6.478416 6.206919 7.348787 43 H 3.054080 4.067476 6.032203 6.075731 7.344312 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252098 13.650152 12.783015 11.407890 33 H 11.075742 12.195947 12.177830 11.026701 9.779169 34 H 6.969112 8.247106 8.713348 8.012054 6.689560 35 H 8.171646 9.030388 8.948838 7.984158 7.003301 36 H 6.264248 7.322206 7.297142 6.197576 4.909176 37 H 2.913292 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628218 9.735046 9.742247 8.635590 7.371076 43 H 8.468427 9.671516 9.894839 8.958966 7.647875 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464788 4.164851 0.000000 34 H 10.104893 5.615485 6.075258 0.000000 35 H 10.069677 8.092411 6.992968 4.187330 0.000000 36 H 8.611042 6.910826 4.891511 3.968928 5.151665 37 H 6.630389 9.733334 9.761096 5.043105 7.621787 38 H 4.579740 11.774683 11.296375 6.846396 8.505971 39 H 2.672691 14.056939 13.177983 9.017491 9.920818 40 H 2.673503 13.263414 11.200775 8.633038 8.174139 41 H 4.595034 10.788727 8.889309 6.303685 6.365004 42 H 11.044050 5.197640 2.576499 4.785608 6.232286 43 H 11.248733 4.795000 3.549544 4.771993 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628218 2.245093 0.000000 39 H 8.326092 4.696558 2.451927 0.000000 40 H 6.506363 6.336503 4.950084 4.296198 0.000000 41 H 4.090011 4.788004 4.288778 4.949116 2.476871 42 H 2.499592 7.481375 8.878852 10.711921 8.882080 43 H 3.188511 6.905884 8.533025 10.555693 9.373331 41 42 43 41 H 0.000000 42 H 6.532791 0.000000 43 H 6.992931 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193392 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029908903 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000019 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 2230 2145. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3279 1787. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001132 0.000000104 -0.000000384 2 9 0.000000549 0.000001931 -0.000000421 3 9 0.000001264 -0.000000288 0.000000510 4 8 -0.000000582 -0.000000023 -0.000000324 5 1 -0.000000541 -0.000000135 -0.000000101 6 7 0.000000702 -0.000000391 0.000000203 7 7 0.000000091 -0.000000186 0.000000066 8 7 0.000000332 -0.000000749 0.000000257 9 7 -0.000000229 -0.000000191 0.000000142 10 7 -0.000000312 -0.000000221 -0.000000102 11 6 0.000000079 -0.000000629 0.000000263 12 6 0.000000611 -0.000000568 0.000000862 13 6 0.000000077 -0.000000836 0.000000213 14 6 0.000000008 -0.000000140 0.000000112 15 6 0.000000573 -0.000000127 0.000000081 16 6 0.000000166 0.000000928 -0.000000225 17 6 0.000000769 0.000001260 -0.000000130 18 6 0.000001360 0.000001435 0.000000071 19 6 0.000001278 0.000000644 0.000000411 20 6 0.000001404 0.000000274 0.000000318 21 6 0.000000129 -0.000000193 0.000000108 22 6 -0.000000298 -0.000000159 -0.000000149 23 6 -0.000001204 0.000000254 -0.000000487 24 6 -0.000000685 0.000000000 -0.000000247 25 6 -0.000000638 -0.000000039 -0.000000232 26 6 -0.000001101 0.000000161 -0.000000497 27 6 -0.000001040 0.000000171 -0.000000338 28 6 -0.000000504 -0.000000090 -0.000000037 29 6 -0.000000026 -0.000000301 0.000000161 30 6 -0.000000094 -0.000000328 0.000000024 31 6 -0.000000424 -0.000000190 -0.000000212 32 1 -0.000000018 -0.000000054 -0.000000069 33 1 0.000001150 -0.000000905 0.000000691 34 1 -0.000000174 0.000000900 -0.000000404 35 1 0.000001600 0.000001544 0.000000085 36 1 0.000000363 -0.000000585 0.000000358 37 1 -0.000001598 0.000000325 -0.000000671 38 1 -0.000001564 0.000000264 -0.000000629 39 1 -0.000001404 0.000000205 -0.000000563 40 1 0.000000423 -0.000000446 0.000000278 41 1 0.000000283 -0.000000359 0.000000198 42 1 0.000000574 -0.000001059 0.000000529 43 1 -0.000000215 -0.000001212 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001931 RMS 0.000000638 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 0.000000095 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 29 33 88 104 106 118 DE= 6.32D-11 DEPred=-1.55D-11 R=-4.09D+00 Trust test=-4.09D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00080 0.00223 0.00260 0.00375 0.00780 Eigenvalues --- 0.01062 0.01300 0.01568 0.01634 0.01828 Eigenvalues --- 0.01868 0.01940 0.02000 0.02022 0.02067 Eigenvalues --- 0.02118 0.02164 0.02172 0.02195 0.02206 Eigenvalues --- 0.02219 0.02234 0.02265 0.02306 0.02374 Eigenvalues --- 0.02456 0.02528 0.02563 0.02597 0.02702 Eigenvalues --- 0.03143 0.03461 0.03801 0.04890 0.05614 Eigenvalues --- 0.05688 0.05931 0.06416 0.06704 0.07564 Eigenvalues --- 0.07993 0.08532 0.09230 0.10276 0.11533 Eigenvalues --- 0.12897 0.12977 0.15263 0.15724 0.15864 Eigenvalues --- 0.15901 0.15966 0.15999 0.16016 0.16092 Eigenvalues --- 0.16343 0.17510 0.19048 0.20344 0.21024 Eigenvalues --- 0.21989 0.22241 0.22447 0.22882 0.23389 Eigenvalues --- 0.23936 0.24049 0.24326 0.24524 0.24912 Eigenvalues --- 0.24976 0.25757 0.25907 0.26415 0.27688 Eigenvalues --- 0.28900 0.29842 0.30556 0.31746 0.32409 Eigenvalues --- 0.33115 0.34156 0.34388 0.34512 0.35005 Eigenvalues --- 0.35168 0.35300 0.35377 0.35455 0.35466 Eigenvalues --- 0.35484 0.35597 0.35633 0.35869 0.35961 Eigenvalues --- 0.36059 0.36259 0.36661 0.39634 0.42270 Eigenvalues --- 0.42715 0.43194 0.45147 0.46111 0.46349 Eigenvalues --- 0.46778 0.47731 0.48402 0.48784 0.49247 Eigenvalues --- 0.50680 0.51330 0.51719 0.53111 0.53700 Eigenvalues --- 0.54626 0.55955 0.58555 0.59676 0.61051 Eigenvalues --- 0.64670 0.68044 1.23634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.12568492D-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: 0.15382 0.84618 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 0.00000 -0.00000 2.74666 R13 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-0.00000 -0.00000 -0.00000 0.00181 D91 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D93 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D94 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 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 0.000018 0.000004 NO Predicted change in Energy=-2.933152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704806 5.287713 7.303591 2 9 0 -1.133239 7.890918 3.766124 3 9 0 3.822572 9.715666 3.919581 4 8 0 3.136778 5.682797 4.877096 5 1 0 3.383861 5.429998 3.961545 6 7 0 5.344247 7.383678 0.976044 7 7 0 4.519331 5.987269 2.532663 8 7 0 5.005888 7.108943 3.116846 9 7 0 2.010129 7.549713 8.469477 10 7 0 -0.422598 9.362522 15.450280 11 6 0 4.742455 6.202946 1.250433 12 6 0 5.487711 7.927078 2.170920 13 6 0 4.928923 7.269573 4.559363 14 6 0 3.522458 6.995634 5.054913 15 6 0 2.376007 8.048008 4.911729 16 6 0 1.037590 7.525802 4.551422 17 6 0 0.081562 8.356558 4.102338 18 6 0 0.274773 9.788452 4.207892 19 6 0 1.550862 10.215977 4.186939 20 6 0 2.585936 9.400611 4.372438 21 6 0 3.025133 7.624241 6.286462 22 6 0 2.275306 6.935010 7.356407 23 6 0 1.066987 5.490198 8.883092 24 6 0 1.322293 6.746506 9.352209 25 6 0 0.939917 7.292741 10.667433 26 6 0 0.257103 6.517406 11.611072 27 6 0 -0.095511 7.044567 12.840458 28 6 0 0.233016 8.368267 13.148867 29 6 0 0.915271 9.152611 12.215219 30 6 0 1.262903 8.615106 10.987783 31 6 0 -0.129859 8.918740 14.422294 32 1 0 4.461230 5.483685 0.494696 33 1 0 5.921478 8.890514 2.393955 34 1 0 0.833436 6.470106 4.665989 35 1 0 -0.580745 10.406692 4.473337 36 1 0 3.628607 8.430204 6.690201 37 1 0 0.550508 4.677661 9.371313 38 1 0 -0.004271 5.489168 11.389757 39 1 0 -0.624275 6.436089 13.564815 40 1 0 1.169645 10.178647 12.454671 41 1 0 1.791203 9.216183 10.258716 42 1 0 5.264827 8.271460 4.807237 43 1 0 5.590746 6.540342 5.033384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229231 0.000000 3 F 5.961813 5.283305 0.000000 4 O 2.845085 4.933873 4.201330 0.000000 5 H 3.742825 5.147671 4.308268 0.981423 0.000000 6 N 7.594501 7.071045 4.051922 4.794176 4.071019 7 N 5.583250 6.090719 4.038559 2.738708 1.908283 8 N 5.634079 6.222695 2.973151 2.936996 2.482608 9 N 2.563037 5.667338 5.355171 4.202370 5.167377 10 N 9.354062 11.797887 12.292404 11.747415 12.725758 11 C 6.834155 6.610728 4.506632 4.000179 3.129433 12 C 6.900791 6.810504 3.004921 4.229311 3.723967 13 C 4.674771 6.145332 2.759838 2.414663 2.475609 14 C 3.358184 4.913047 2.962705 1.379822 1.914648 15 C 3.713589 3.694847 2.420329 2.484793 2.961858 16 C 3.609523 2.337200 3.598728 2.812351 3.200834 17 C 4.722367 1.343727 3.984436 4.133230 4.414721 18 C 5.646680 2.403808 3.560238 5.049287 5.359407 19 C 5.833096 3.575945 2.341465 4.851924 5.129940 20 C 5.126790 4.059441 1.354107 3.792130 4.070785 21 C 2.870049 4.869834 3.257620 2.401662 3.216928 22 C 1.744089 5.042031 4.683786 2.908119 3.875442 23 C 1.715412 6.065296 7.077024 4.513217 5.439959 24 C 2.543862 6.208355 6.676882 4.944742 5.919673 25 C 3.990067 7.230758 7.727469 6.398916 7.376423 26 C 4.707695 8.084726 9.060931 7.371264 8.335127 27 C 6.081494 9.172607 10.102880 8.701565 9.672019 28 C 6.769286 9.493702 9.994004 9.168739 10.147321 29 C 6.299595 8.784957 8.808350 8.415625 9.384824 30 C 4.983984 7.643187 7.597540 7.032093 8.000713 31 C 8.199164 10.752542 11.250057 10.594954 11.573454 32 H 7.348287 6.913400 5.481549 4.582493 3.630791 33 H 7.407093 7.256106 2.722833 4.920365 4.568590 34 H 3.018987 2.587717 4.475010 2.443318 2.843015 35 H 6.279971 2.671052 4.491476 6.024797 6.383379 36 H 3.735305 5.613933 3.060453 3.328287 4.062845 37 H 2.445412 6.676689 8.112291 5.281768 6.153007 38 H 4.433767 8.072345 9.397422 7.233148 8.164636 39 H 6.778372 9.919170 11.115783 9.496812 10.454673 40 H 7.123290 9.275119 8.949868 9.027841 9.979259 41 H 4.916615 7.243096 6.675371 6.577022 7.518386 42 H 5.273355 6.493380 2.225705 3.351813 3.511003 43 H 4.671556 6.974380 3.801273 2.604183 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631974 6.149757 0.000000 10 N 15.705917 14.236566 13.662382 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436850 12 C 1.320452 2.198062 1.340252 7.204707 14.605946 13 C 3.609113 2.433020 1.453472 4.887415 12.313865 14 C 4.484046 2.893492 2.443257 3.775366 11.367906 15 C 4.974074 3.807944 3.319597 3.611057 10.982768 16 C 5.599181 4.308711 4.240185 4.037024 11.148578 17 C 6.198070 5.269839 5.174623 4.841722 11.403592 18 C 6.475133 5.938994 5.545593 5.117081 11.272046 19 C 5.720274 5.424980 4.768225 5.065573 11.466725 20 C 4.817862 4.332862 3.561520 4.532450 11.479168 21 C 5.799715 4.359278 3.772981 2.408598 9.944046 22 C 7.094276 5.403922 5.045812 1.298885 8.870303 23 C 9.187036 7.245254 7.168324 2.302650 7.767993 24 C 9.313552 7.569921 7.251206 1.377489 6.861097 25 C 10.645629 8.982814 8.577719 2.458129 5.386656 26 C 11.820884 10.043164 9.749500 3.742777 4.826613 27 C 13.056427 11.343072 10.980758 4.877947 3.505863 28 C 13.239022 11.693820 11.180682 5.071967 2.591308 29 C 12.209177 10.805578 10.182834 4.218836 3.507075 30 C 10.881577 9.433923 8.844779 2.834656 4.828398 31 C 14.598763 13.098542 12.548483 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594969 16.203908 33 H 2.148074 3.227087 2.129524 7.349039 14.523695 34 H 5.898960 4.286028 4.496367 4.125128 11.235863 35 H 7.514999 7.021986 6.627646 5.553747 11.027628 36 H 6.057247 4.903718 4.051111 2.561358 9.696415 37 H 10.039074 8.014596 8.054806 3.345517 7.736194 38 H 11.859226 9.957871 9.806448 4.102644 5.627230 39 H 13.964181 12.180579 11.887453 5.843177 3.487071 40 H 12.529885 11.279817 10.551531 4.847626 3.489265 41 H 10.106938 8.806841 8.110547 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952371 12.116583 43 H 4.151384 2.776225 2.082903 5.064225 12.354623 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612094 1.516165 0.000000 15 C 4.733859 4.148417 2.692119 1.562800 0.000000 16 C 5.135416 5.062745 3.899768 2.590203 1.481175 17 C 5.873272 5.756846 4.988719 3.820900 2.452508 18 C 6.446906 5.898194 5.303715 4.366318 2.817750 19 C 5.908786 4.980178 4.497921 3.874426 2.430283 20 C 4.962111 3.929158 3.172672 2.669599 1.471204 21 C 5.507345 4.805589 2.594816 1.469419 1.578237 22 C 6.626135 6.180051 3.870022 2.618385 2.688002 23 C 8.501444 8.398478 6.064269 4.790682 4.901800 24 C 8.810887 8.385426 6.021026 4.834206 4.745743 25 C 10.214051 9.657927 7.295288 6.185319 5.980042 26 C 11.294251 10.884067 8.492247 7.339923 7.191223 27 C 12.587410 12.074363 9.688761 8.585267 8.365406 28 C 12.907221 12.178743 9.850799 8.844017 8.517359 29 C 11.982252 11.103922 8.846884 7.919593 7.529598 30 C 10.617993 9.800993 7.521618 6.551887 6.203147 31 C 14.304296 13.514313 11.206624 10.236483 9.873620 32 H 1.080538 3.135850 4.464264 4.895187 5.516710 33 H 3.149724 1.079865 2.881252 4.052970 4.429376 34 H 5.197867 5.478176 4.174150 2.767360 2.220290 35 H 7.509663 6.948077 6.340769 5.367478 3.807619 36 H 5.982676 4.912567 2.752881 2.177941 2.208629 37 H 9.265397 9.315596 7.003098 5.730339 5.880439 38 H 11.218145 11.004192 8.611651 7.405235 7.360586 39 H 13.435034 13.015386 10.612769 9.482981 9.299240 40 H 12.413948 11.378523 9.215789 8.391884 7.930378 41 H 9.946790 8.985455 6.790964 5.916726 5.504261 42 H 4.147587 2.668042 1.085381 2.173690 2.899333 43 H 3.891549 3.182350 1.092924 2.117916 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349249 1.330643 0.000000 21 C 2.640148 3.737820 4.070472 3.646720 2.647994 22 C 3.122326 4.174000 4.696531 4.618993 3.883266 23 C 4.786221 5.660626 6.400006 6.679893 6.159914 24 C 4.871952 5.629638 6.067514 6.226515 5.782663 25 C 6.121230 6.705889 6.956771 7.135501 6.839551 26 C 7.173889 7.732682 8.093647 8.394700 8.132291 27 C 8.379954 8.837839 9.065716 9.362253 9.189584 28 C 8.676010 9.047803 9.053159 9.244831 9.144816 29 C 7.835512 8.194364 8.058028 8.123300 8.022583 30 C 6.531776 6.990834 6.951264 6.992653 6.791924 31 C 10.036799 10.337419 10.259343 10.453236 10.421485 32 H 5.687581 6.360029 7.060118 6.670644 5.822020 33 H 5.510850 6.108053 5.998495 4.906519 3.911577 34 H 1.081342 2.107539 3.396083 3.843923 3.427141 35 H 3.305243 2.186170 1.088390 2.159200 3.324192 36 H 3.479323 4.391354 4.388040 3.711109 2.720455 37 H 5.619654 6.443313 7.270290 7.651888 7.172027 38 H 7.210838 7.831715 8.375016 8.754528 8.441050 39 H 9.229872 9.681161 9.979912 10.342309 10.178097 40 H 8.337647 8.617737 8.304360 8.276600 8.242190 41 H 5.999877 6.446922 6.264145 6.158232 5.942548 42 H 4.300114 5.231669 5.249869 4.237860 2.939471 43 H 4.683444 5.875082 6.284204 5.526972 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339471 7.346271 9.049094 9.481729 10.915902 33 H 5.014367 6.460999 8.788466 8.612002 9.788732 34 H 2.959983 3.087633 4.335749 4.719750 6.058498 35 H 4.902226 5.340571 6.806826 6.389203 7.097601 36 H 1.084787 2.123878 4.473735 3.903871 4.933685 37 H 4.931775 3.482872 1.079503 2.208198 2.944522 38 H 6.307096 4.853333 2.725980 2.737202 2.160120 39 H 8.228264 6.870285 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761019 4.149892 6.478416 6.206918 7.348784 43 H 3.054080 4.067474 6.032200 6.075725 7.344305 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929672 13.252097 13.650151 12.783016 11.407890 33 H 11.075741 12.195946 12.177827 11.026696 9.779165 34 H 6.969116 8.247113 8.713365 8.012078 6.689585 35 H 8.171646 9.030396 8.948866 7.984205 7.003345 36 H 6.264248 7.322206 7.297138 6.197570 4.909170 37 H 2.913292 4.249064 5.290679 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628220 9.735046 9.742242 8.635580 7.371067 43 H 8.468426 9.671512 9.894828 8.958948 7.647858 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464785 4.164852 0.000000 34 H 10.104911 5.615479 6.075252 0.000000 35 H 10.069709 8.092410 6.992963 4.187331 0.000000 36 H 8.611039 6.910826 4.891511 3.968929 5.151664 37 H 6.630389 9.733331 9.761095 5.043112 7.621791 38 H 4.579740 11.774680 11.296377 6.846389 8.505953 39 H 2.672691 14.056936 13.177983 9.017493 9.920815 40 H 2.673503 13.263415 11.200768 8.633069 8.174201 41 H 4.595033 10.788728 8.889303 6.303717 6.365065 42 H 11.044044 5.197641 2.576500 4.785610 6.232288 43 H 11.248721 4.794999 3.549547 4.771992 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628221 2.245092 0.000000 39 H 8.326093 4.696557 2.451927 0.000000 40 H 6.506355 6.336503 4.950084 4.296198 0.000000 41 H 4.090001 4.788004 4.288779 4.949116 2.476871 42 H 2.499594 7.481376 8.878858 10.711923 8.882067 43 H 3.188512 6.905881 8.533033 10.555694 9.373307 41 42 43 41 H 0.000000 42 H 6.532778 0.000000 43 H 6.992906 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193388 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027047521 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000009 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2332 22. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1184 247. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001083 0.000000022 -0.000000457 2 9 0.000000522 0.000001910 -0.000000371 3 9 0.000001281 -0.000000274 0.000000500 4 8 -0.000000491 -0.000000119 -0.000000184 5 1 -0.000000578 -0.000000041 -0.000000150 6 7 0.000000686 -0.000000472 0.000000342 7 7 -0.000000104 -0.000000443 0.000000077 8 7 0.000000282 -0.000000635 0.000000367 9 7 -0.000000273 -0.000000166 0.000000017 10 7 -0.000000307 -0.000000349 -0.000000393 11 6 0.000000183 -0.000000097 0.000000175 12 6 0.000000764 -0.000000850 0.000000404 13 6 0.000000118 -0.000000893 0.000000366 14 6 -0.000000058 -0.000000414 0.000000026 15 6 0.000000528 0.000000234 0.000000106 16 6 0.000000198 0.000000882 -0.000000184 17 6 0.000000780 0.000001292 -0.000000152 18 6 0.000001376 0.000001328 0.000000069 19 6 0.000001493 0.000000680 0.000000353 20 6 0.000001154 0.000000274 0.000000320 21 6 0.000000128 -0.000000261 0.000000157 22 6 -0.000000390 -0.000000186 -0.000000014 23 6 -0.000001141 0.000000272 -0.000000573 24 6 -0.000000659 0.000000046 -0.000000202 25 6 -0.000000595 0.000000018 -0.000000209 26 6 -0.000001007 0.000000126 -0.000000500 27 6 -0.000000992 0.000000115 -0.000000287 28 6 -0.000000539 -0.000000187 -0.000000110 29 6 -0.000000105 -0.000000190 0.000000106 30 6 -0.000000160 -0.000000397 -0.000000058 31 6 -0.000000486 0.000000063 0.000000239 32 1 -0.000000058 -0.000000015 -0.000000003 33 1 0.000001178 -0.000000929 0.000000726 34 1 -0.000000188 0.000000911 -0.000000378 35 1 0.000001576 0.000001579 0.000000096 36 1 0.000000410 -0.000000572 0.000000343 37 1 -0.000001611 0.000000324 -0.000000680 38 1 -0.000001450 0.000000224 -0.000000592 39 1 -0.000001345 0.000000194 -0.000000518 40 1 0.000000327 -0.000000414 0.000000256 41 1 0.000000228 -0.000000332 0.000000150 42 1 0.000000534 -0.000001017 0.000000523 43 1 -0.000000124 -0.000001243 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000631 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 0.000000080 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 29 33 88 104 106 119 DE= 4.55D-12 DEPred=-2.93D-11 R=-1.55D-01 Trust test=-1.55D-01 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00135 0.00217 0.00334 0.00403 0.00534 Eigenvalues --- 0.00943 0.01173 0.01545 0.01602 0.01819 Eigenvalues --- 0.01831 0.01879 0.01994 0.02002 0.02069 Eigenvalues --- 0.02117 0.02166 0.02174 0.02189 0.02203 Eigenvalues --- 0.02218 0.02233 0.02254 0.02291 0.02349 Eigenvalues --- 0.02469 0.02525 0.02549 0.02596 0.02677 Eigenvalues --- 0.03101 0.03629 0.03717 0.04921 0.05572 Eigenvalues --- 0.05665 0.05906 0.06357 0.06701 0.07499 Eigenvalues --- 0.07925 0.08390 0.09132 0.10119 0.11151 Eigenvalues --- 0.12805 0.13568 0.15232 0.15459 0.15849 Eigenvalues --- 0.15904 0.15952 0.15998 0.16007 0.16063 Eigenvalues --- 0.16303 0.16953 0.18931 0.20540 0.20631 Eigenvalues --- 0.21950 0.22252 0.22548 0.22718 0.23217 Eigenvalues --- 0.23773 0.23900 0.24137 0.24593 0.24808 Eigenvalues --- 0.24988 0.25395 0.25942 0.26664 0.27557 Eigenvalues --- 0.28816 0.29757 0.30256 0.31664 0.32364 Eigenvalues --- 0.33107 0.33970 0.34362 0.34737 0.35015 Eigenvalues --- 0.35233 0.35299 0.35339 0.35390 0.35470 Eigenvalues --- 0.35482 0.35603 0.35616 0.35861 0.35907 Eigenvalues --- 0.36053 0.36243 0.36822 0.39243 0.42138 Eigenvalues --- 0.42618 0.42964 0.45366 0.46196 0.46426 Eigenvalues --- 0.47182 0.47964 0.48719 0.48896 0.49477 Eigenvalues --- 0.50692 0.50927 0.51708 0.52448 0.53800 Eigenvalues --- 0.54901 0.56169 0.58818 0.59720 0.64573 Eigenvalues --- 0.68529 0.76387 1.20548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.78349230D-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: 0.47553 0.52447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 -0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 -0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 -0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 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D91 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D92 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D93 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D94 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D96 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D99 3.13994 0.00000 -0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000021 0.000004 NO Predicted change in Energy=-2.621286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704789 5.287713 7.303579 2 9 0 -1.133244 7.890937 3.766159 3 9 0 3.822572 9.715668 3.919571 4 8 0 3.136781 5.682792 4.877089 5 1 0 3.383867 5.429994 3.961538 6 7 0 5.344244 7.383672 0.976039 7 7 0 4.519355 5.987252 2.532664 8 7 0 5.005888 7.108939 3.116842 9 7 0 2.010130 7.549708 8.469473 10 7 0 -0.422597 9.362525 15.450273 11 6 0 4.742475 6.202928 1.250434 12 6 0 5.487696 7.927079 2.170913 13 6 0 4.928926 7.269570 4.559359 14 6 0 3.522462 6.995628 5.054909 15 6 0 2.376014 8.048006 4.911729 16 6 0 1.037593 7.525807 4.551427 17 6 0 0.081561 8.356571 4.102365 18 6 0 0.274778 9.788462 4.207937 19 6 0 1.550868 10.215984 4.186968 20 6 0 2.585943 9.400614 4.372446 21 6 0 3.025141 7.624233 6.286461 22 6 0 2.275305 6.935005 7.356403 23 6 0 1.066967 5.490201 8.883079 24 6 0 1.322285 6.746505 9.352202 25 6 0 0.939912 7.292741 10.667426 26 6 0 0.257119 6.517400 11.611075 27 6 0 -0.095494 7.044563 12.840461 28 6 0 0.233014 8.368270 13.148859 29 6 0 0.915249 9.152620 12.215201 30 6 0 1.262879 8.615112 10.987766 31 6 0 -0.129859 8.918745 14.422286 32 1 0 4.461268 5.483659 0.494699 33 1 0 5.921440 8.890527 2.393944 34 1 0 0.833439 6.470110 4.665981 35 1 0 -0.580733 10.406703 4.473404 36 1 0 3.628617 8.430193 6.690203 37 1 0 0.550477 4.677669 9.371295 38 1 0 -0.004237 5.489155 11.389770 39 1 0 -0.624241 6.436080 13.564827 40 1 0 1.169608 10.178661 12.454645 41 1 0 1.791163 9.216194 10.258690 42 1 0 5.264824 8.271459 4.807231 43 1 0 5.590755 6.540343 5.033379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229202 0.000000 3 F 5.961820 5.283303 0.000000 4 O 2.845091 4.933882 4.201337 0.000000 5 H 3.742831 5.147690 4.308274 0.981423 0.000000 6 N 7.594501 7.071064 4.051922 4.794171 4.071013 7 N 5.583258 6.090764 4.038577 2.738711 1.908285 8 N 5.634082 6.222707 2.973155 2.936992 2.482603 9 N 2.563038 5.667310 5.355178 4.202373 5.167380 10 N 9.354063 11.797844 12.292407 11.747418 12.725761 11 C 6.834159 6.610773 4.506645 4.000178 3.129430 12 C 6.900790 6.810504 3.004911 4.229304 3.723958 13 C 4.674779 6.145337 2.759845 2.414663 2.475608 14 C 3.358188 4.913050 2.962714 1.379822 1.914648 15 C 3.713585 3.694848 2.420331 2.484795 2.961861 16 C 3.609510 2.337200 3.598727 2.812357 3.200844 17 C 4.722343 1.343727 3.984434 4.133238 4.414737 18 C 5.646652 2.403809 3.560238 5.049293 5.359421 19 C 5.833079 3.575944 2.341465 4.851929 5.129951 20 C 5.126785 4.059441 1.354107 3.792134 4.070792 21 C 2.870049 4.869828 3.257632 2.401663 3.216929 22 C 1.744090 5.042010 4.683795 2.908122 3.875445 23 C 1.715412 6.065256 7.077029 4.513222 5.439964 24 C 2.543863 6.208319 6.676888 4.944746 5.919677 25 C 3.990068 7.230719 7.727474 6.398920 7.376427 26 C 4.707696 8.084704 9.060939 7.371268 8.335132 27 C 6.081497 9.172581 10.102887 8.701570 9.672024 28 C 6.769288 9.493660 9.994007 9.168743 10.147325 29 C 6.299596 8.784901 8.808350 8.415628 9.384826 30 C 4.983985 7.643130 7.597541 7.032096 8.000715 31 C 8.199166 10.752498 11.250059 10.594957 11.573457 32 H 7.348294 6.913465 5.481568 4.582495 3.630792 33 H 7.407086 7.256082 2.722801 4.920355 4.568579 34 H 3.018979 2.587716 4.475008 2.443322 2.843020 35 H 6.279933 2.671057 4.491475 6.024799 6.383392 36 H 3.735308 5.613925 3.060468 3.328287 4.062844 37 H 2.445412 6.676643 8.112295 5.281773 6.153012 38 H 4.433769 8.072339 9.397433 7.233153 8.164642 39 H 6.778374 9.919153 11.115791 9.496817 10.454678 40 H 7.123291 9.275053 8.949864 9.027844 9.979260 41 H 4.916615 7.243026 6.675367 6.577024 7.518386 42 H 5.273362 6.493374 2.225707 3.351812 3.511000 43 H 4.671576 6.974390 3.801280 2.604190 2.692967 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355049 0.000000 9 N 8.203380 6.631982 6.149756 0.000000 10 N 15.705916 14.236572 13.662380 7.611573 0.000000 11 C 1.353357 1.319247 2.091344 7.835435 15.436854 12 C 1.320452 2.198062 1.340251 7.204702 14.605940 13 C 3.609113 2.433019 1.453472 4.887416 12.313865 14 C 4.484045 2.893500 2.443255 3.775367 11.367906 15 C 4.974071 3.807961 3.319594 3.611054 10.982764 16 C 5.599183 4.308738 4.240186 4.037014 11.148567 17 C 6.198087 5.269881 5.174634 4.841697 11.403558 18 C 6.475158 5.939038 5.545605 5.117046 11.271995 19 C 5.720294 5.425017 4.768235 5.065550 11.466691 20 C 4.817869 4.332888 3.561523 4.532443 11.479156 21 C 5.799715 4.359286 3.772979 2.408597 9.944044 22 C 7.094275 5.403930 5.045811 1.298885 8.870302 23 C 9.187035 7.245261 7.168325 2.302649 7.767994 24 C 9.313551 7.569929 7.251206 1.377489 6.861097 25 C 10.645628 8.982821 8.577719 2.458129 5.386656 26 C 11.820883 10.043170 9.749499 3.742776 4.826612 27 C 13.056426 11.343078 10.980756 4.877946 3.505861 28 C 13.239021 11.693826 11.180680 5.071967 2.591307 29 C 12.209175 10.805585 10.182833 4.218835 3.507076 30 C 10.881574 9.433930 8.844779 2.834655 4.828398 31 C 14.598761 13.098548 12.548481 6.472233 1.157321 32 H 2.149741 2.100067 3.132696 8.594978 16.203917 33 H 2.148074 3.227087 2.129524 7.349026 14.523681 34 H 5.898952 4.286044 4.496361 4.125128 11.235864 35 H 7.515027 7.022031 6.627657 5.553698 11.027555 36 H 6.057248 4.903723 4.051110 2.561358 9.696412 37 H 10.039073 8.014604 8.054808 3.345516 7.736195 38 H 11.859226 9.957877 9.806446 4.102644 5.627229 39 H 13.964181 12.180585 11.887451 5.843177 3.487068 40 H 12.529882 11.279824 10.551531 4.847625 3.489267 41 H 10.106935 8.806848 8.110547 2.454877 5.645767 42 H 3.933511 3.308623 2.067830 4.952370 12.116580 43 H 4.151383 2.776217 2.082903 5.064231 12.354627 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073186 3.612088 1.516165 0.000000 15 C 4.733871 4.148404 2.692115 1.562800 0.000000 16 C 5.135437 5.062734 3.899768 2.590204 1.481175 17 C 5.873313 5.756845 4.988723 3.820903 2.452508 18 C 6.446953 5.898197 5.303717 4.366319 2.817748 19 C 5.908824 4.980179 4.497922 3.874428 2.430282 20 C 4.962135 3.929150 3.172673 2.669603 1.471205 21 C 5.507351 4.805583 2.594815 1.469419 1.578239 22 C 6.626140 6.180046 3.870025 2.618387 2.688000 23 C 8.501447 8.398475 6.064274 4.790683 4.901794 24 C 8.810892 8.385422 6.021029 4.834207 4.745740 25 C 10.214055 9.657922 7.295289 6.185320 5.980039 26 C 11.294255 10.884061 8.492246 7.339924 7.191225 27 C 12.587415 12.074357 9.688760 8.585267 8.365407 28 C 12.907226 12.178737 9.850799 8.844017 8.517355 29 C 11.982256 11.103916 8.846886 7.919593 7.529589 30 C 10.617997 9.800987 7.521622 6.551887 6.203136 31 C 14.304300 13.514306 11.206624 10.236483 9.873616 32 H 1.080538 3.135850 4.464263 4.895194 5.516731 33 H 3.149724 1.079865 2.881251 4.052959 4.429348 34 H 5.197876 5.478160 4.174149 2.767360 2.220290 35 H 7.509714 6.948081 6.340767 5.367475 3.807615 36 H 5.982681 4.912563 2.752879 2.177941 2.208631 37 H 9.265401 9.315594 7.003106 5.730341 5.880433 38 H 11.218150 11.004186 8.611648 7.405236 7.360593 39 H 13.435040 13.015380 10.612767 9.482982 9.299244 40 H 12.413951 11.378517 9.215792 8.391883 7.930365 41 H 9.946793 8.985450 6.790970 5.916726 5.504244 42 H 4.147587 2.668041 1.085381 2.173687 2.899322 43 H 3.891542 3.182352 1.092924 2.117920 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412360 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737814 4.070461 3.646714 2.647995 22 C 3.122318 4.173981 4.696506 4.618977 3.883262 23 C 4.786205 5.660593 6.399966 6.679868 6.159904 24 C 4.871940 5.629608 6.067474 6.226489 5.782654 25 C 6.121218 6.705857 6.956725 7.135471 6.839541 26 C 7.173887 7.732664 8.093616 8.394681 8.132287 27 C 8.379950 8.837818 9.065680 9.362230 9.189579 28 C 8.675998 9.047769 9.053109 9.244797 9.144804 29 C 7.835491 8.194317 8.057964 8.123255 8.022564 30 C 6.531753 6.990786 6.951200 6.992608 6.791905 31 C 10.036786 10.337384 10.259292 10.453200 10.421472 32 H 5.687615 6.360087 7.060182 6.670696 5.822053 33 H 5.510821 6.108027 5.998471 4.906493 3.911547 34 H 1.081342 2.107538 3.396082 3.843921 3.427140 35 H 3.305242 2.186172 1.088390 2.159199 3.324191 36 H 3.479322 4.391347 4.388027 3.711102 2.720457 37 H 5.619636 6.443277 7.270247 7.651859 7.172017 38 H 7.210846 7.831711 8.375000 8.754519 8.441053 39 H 9.229874 9.681148 9.979885 10.342292 10.178095 40 H 8.337620 8.617681 8.304286 8.276547 8.242166 41 H 5.999844 6.446862 6.264067 6.158176 5.942521 42 H 4.300106 5.231662 5.249858 4.237850 2.939461 43 H 4.683449 5.875090 6.284206 5.526973 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889853 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863221 3.588053 2.539525 1.474584 0.000000 26 C 6.102339 4.727547 3.025386 2.507903 1.399226 27 C 7.282121 5.975582 4.407747 3.777154 2.419863 28 C 7.445944 6.306961 5.213026 4.269806 2.795350 29 C 6.475922 5.511396 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772685 2.484007 1.398424 31 C 8.821646 7.723131 6.623453 5.703780 4.229335 32 H 6.339482 7.346279 9.049101 9.481738 10.915910 33 H 5.014353 6.460988 8.788458 8.611992 9.788720 34 H 2.959985 3.087632 4.335743 4.719748 6.058498 35 H 4.902208 5.340535 6.806771 6.389146 7.097537 36 H 1.084787 2.123879 4.473735 3.903871 4.933684 37 H 4.931774 3.482870 1.079503 2.208197 2.944523 38 H 6.307095 4.853333 2.725983 2.737202 2.160120 39 H 8.228263 6.870286 5.066916 4.650972 3.402261 40 H 6.929257 6.142959 5.894766 4.629056 3.402271 41 H 4.453723 3.723102 4.037299 2.672251 2.142747 42 H 2.761015 4.149893 6.478420 6.206919 7.348784 43 H 3.054080 4.067482 6.032217 6.075736 7.344313 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398294 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408415 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929682 13.252107 13.650161 12.783024 11.407898 33 H 11.075729 12.195933 12.177814 11.026683 9.779152 34 H 6.969126 8.247122 8.713366 8.012070 6.689575 35 H 8.171599 9.030342 8.948794 7.984116 7.003257 36 H 6.264245 7.322202 7.297136 6.197570 4.909171 37 H 2.913295 4.249068 5.290681 5.314701 4.315548 38 H 1.083776 2.128879 3.382305 3.866233 3.396880 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401750 2.153290 1.083878 2.145954 41 H 3.386107 3.865358 3.391147 2.144575 1.082559 42 H 8.628216 9.735043 9.742240 8.635581 7.371069 43 H 8.468429 9.671514 9.894833 8.958957 7.647869 31 32 33 34 35 31 C 0.000000 32 H 15.061738 0.000000 33 H 13.464770 4.164851 0.000000 34 H 10.104912 5.615499 6.075223 0.000000 35 H 10.069635 8.092480 6.992939 4.187331 0.000000 36 H 8.611036 6.910835 4.891501 3.968932 5.151642 37 H 6.630392 9.733338 9.761088 5.043103 7.621732 38 H 4.579741 11.774690 11.296365 6.846408 8.505924 39 H 2.672691 14.056947 13.177969 9.017507 9.920772 40 H 2.673502 13.263423 11.200754 8.633055 8.174099 41 H 4.595034 10.788735 8.889290 6.303698 6.364962 42 H 11.044042 5.197641 2.576499 4.785602 6.232274 43 H 11.248725 4.794991 3.549554 4.771998 7.304079 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628217 2.245097 0.000000 39 H 8.326088 4.696561 2.451927 0.000000 40 H 6.506355 6.336504 4.950084 4.296197 0.000000 41 H 4.090004 4.788003 4.288778 4.949116 2.476871 42 H 2.499590 7.481381 8.878853 10.711918 8.882068 43 H 3.188508 6.905901 8.533032 10.555693 9.373318 41 42 43 41 H 0.000000 42 H 6.532782 0.000000 43 H 6.992921 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193389 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8031351555 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000030 0.000018 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2487. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3435 1154. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2487. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1155 256. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000000832 0.000000587 -0.000000249 2 9 0.000000477 0.000002016 -0.000000452 3 9 0.000001431 -0.000000400 0.000000601 4 8 -0.000000930 0.000000130 -0.000000106 5 1 -0.000000417 -0.000000323 -0.000000260 6 7 0.000000539 -0.000000651 0.000000956 7 7 -0.000000537 -0.000000533 0.000000248 8 7 0.000000958 -0.000000808 0.000000292 9 7 -0.000000040 -0.000000175 0.000000016 10 7 -0.000000597 0.000000298 0.000000733 11 6 0.000000495 -0.000000028 -0.000000401 12 6 0.000000683 -0.000000306 0.000000036 13 6 0.000000008 -0.000000493 0.000000302 14 6 0.000000014 -0.000000434 0.000000253 15 6 0.000000650 0.000000349 0.000000228 16 6 0.000000317 0.000000636 -0.000000262 17 6 0.000000796 0.000001161 0.000000050 18 6 0.000001431 0.000001658 -0.000000161 19 6 0.000001492 0.000000368 0.000000652 20 6 0.000001044 0.000000059 0.000000241 21 6 -0.000000181 -0.000000008 -0.000000091 22 6 -0.000000157 -0.000000204 -0.000000341 23 6 -0.000001417 -0.000000118 -0.000000156 24 6 -0.000000726 -0.000000093 -0.000000433 25 6 -0.000000703 -0.000000216 -0.000000216 26 6 -0.000001241 0.000000019 -0.000000110 27 6 -0.000001067 -0.000000255 -0.000000669 28 6 -0.000000372 0.000000138 -0.000000317 29 6 0.000000086 -0.000000399 -0.000000177 30 6 0.000000014 0.000000228 0.000000210 31 6 -0.000000261 -0.000000727 -0.000000736 32 1 -0.000000155 -0.000000030 0.000000061 33 1 0.000001264 -0.000001140 0.000000696 34 1 -0.000000189 0.000000998 -0.000000334 35 1 0.000001435 0.000001520 -0.000000006 36 1 0.000000279 -0.000000732 0.000000392 37 1 -0.000001591 0.000000350 -0.000000623 38 1 -0.000001545 0.000000310 -0.000000619 39 1 -0.000001400 0.000000162 -0.000000530 40 1 0.000000391 -0.000000353 0.000000247 41 1 0.000000219 -0.000000390 0.000000274 42 1 0.000000789 -0.000000980 0.000000456 43 1 -0.000000453 -0.000001191 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002016 RMS 0.000000672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000959 RMS 0.000000140 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 29 30 33 88 104 106 107 120 DE= -3.32D-11 DEPred=-2.62D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00052 0.00181 0.00252 0.00365 0.00835 Eigenvalues --- 0.01085 0.01269 0.01561 0.01643 0.01832 Eigenvalues --- 0.01873 0.01987 0.02003 0.02016 0.02117 Eigenvalues --- 0.02122 0.02161 0.02173 0.02193 0.02208 Eigenvalues --- 0.02224 0.02234 0.02271 0.02314 0.02393 Eigenvalues --- 0.02453 0.02535 0.02576 0.02601 0.02706 Eigenvalues --- 0.03301 0.03648 0.03813 0.04962 0.05615 Eigenvalues --- 0.05679 0.05891 0.06492 0.06712 0.07499 Eigenvalues --- 0.07930 0.08602 0.09252 0.10275 0.12093 Eigenvalues --- 0.12906 0.13059 0.15256 0.15702 0.15811 Eigenvalues --- 0.15908 0.15954 0.15998 0.16012 0.16063 Eigenvalues --- 0.16392 0.17469 0.18749 0.20318 0.21098 Eigenvalues --- 0.21958 0.22230 0.22478 0.22757 0.23300 Eigenvalues --- 0.23885 0.24006 0.24319 0.24488 0.24841 Eigenvalues --- 0.24974 0.25682 0.25921 0.26246 0.27698 Eigenvalues --- 0.28956 0.29663 0.30345 0.31700 0.32409 Eigenvalues --- 0.33057 0.34032 0.34252 0.34483 0.35039 Eigenvalues --- 0.35092 0.35321 0.35386 0.35426 0.35477 Eigenvalues --- 0.35505 0.35610 0.35636 0.35865 0.35944 Eigenvalues --- 0.36073 0.36266 0.36620 0.39437 0.42032 Eigenvalues --- 0.42546 0.42729 0.43419 0.46155 0.46397 Eigenvalues --- 0.46777 0.47839 0.48329 0.48752 0.49086 Eigenvalues --- 0.50719 0.51248 0.51564 0.52882 0.53842 Eigenvalues --- 0.54670 0.55855 0.58721 0.59654 0.60920 Eigenvalues --- 0.64644 0.68476 1.26881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.71686309D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00017 -0.00017 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 -0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 -0.00000 0.00000 0.00000 2.45454 R14 2.60308 0.00000 -0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 -0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 -0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 -0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 -0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 -0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 -0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 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-0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 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 0.000010 0.000004 NO Predicted change in Energy=-1.831695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704799 5.287713 7.303584 2 9 0 -1.133243 7.890941 3.766144 3 9 0 3.822576 9.715663 3.919571 4 8 0 3.136774 5.682796 4.877090 5 1 0 3.383862 5.429996 3.961541 6 7 0 5.344244 7.383671 0.976041 7 7 0 4.519341 5.987257 2.532664 8 7 0 5.005890 7.108935 3.116845 9 7 0 2.010130 7.549710 8.469475 10 7 0 -0.422605 9.362522 15.450274 11 6 0 4.742461 6.202933 1.250434 12 6 0 5.487705 7.927073 2.170917 13 6 0 4.928924 7.269568 4.559362 14 6 0 3.522458 6.995631 5.054910 15 6 0 2.376012 8.048010 4.911729 16 6 0 1.037591 7.525811 4.551425 17 6 0 0.081563 8.356574 4.102354 18 6 0 0.274781 9.788467 4.207917 19 6 0 1.550872 10.215985 4.186956 20 6 0 2.585944 9.400614 4.372442 21 6 0 3.025137 7.624237 6.286461 22 6 0 2.275305 6.935008 7.356405 23 6 0 1.066979 5.490199 8.883085 24 6 0 1.322291 6.746505 9.352205 25 6 0 0.939916 7.292740 10.667430 26 6 0 0.257127 6.517396 11.611080 27 6 0 -0.095488 7.044557 12.840465 28 6 0 0.233012 8.368267 13.148862 29 6 0 0.915242 9.152620 12.215203 30 6 0 1.262875 8.615114 10.987768 31 6 0 -0.129865 8.918741 14.422288 32 1 0 4.461242 5.483669 0.494698 33 1 0 5.921464 8.890513 2.393949 34 1 0 0.833434 6.470114 4.665985 35 1 0 -0.580732 10.406710 4.473373 36 1 0 3.628614 8.430197 6.690202 37 1 0 0.550494 4.677664 9.371303 38 1 0 -0.004223 5.489149 11.389775 39 1 0 -0.624232 6.436072 13.564832 40 1 0 1.169595 10.178663 12.454645 41 1 0 1.791155 9.216197 10.258692 42 1 0 5.264828 8.271455 4.807235 43 1 0 5.590747 6.540337 5.033384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229221 0.000000 3 F 5.961818 5.283302 0.000000 4 O 2.845086 4.933877 4.201331 0.000000 5 H 3.742827 5.147686 4.308269 0.981423 0.000000 6 N 7.594498 7.071056 4.051917 4.794172 4.071013 7 N 5.583251 6.090746 4.038565 2.738708 1.908282 8 N 5.634079 6.222707 2.973152 2.936994 2.482604 9 N 2.563037 5.667323 5.355179 4.202371 5.167378 10 N 9.354062 11.797857 12.292412 11.747416 12.725759 11 C 6.834153 6.610754 4.506634 4.000176 3.129429 12 C 6.900788 6.810507 3.004913 4.229306 3.723961 13 C 4.674772 6.145337 2.759841 2.414663 2.475607 14 C 3.358185 4.913049 2.962709 1.379821 1.914648 15 C 3.713588 3.694848 2.420329 2.484793 2.961861 16 C 3.609519 2.337200 3.598726 2.812353 3.200843 17 C 4.722359 1.343727 3.984433 4.133233 4.414733 18 C 5.646670 2.403808 3.560237 5.049290 5.359418 19 C 5.833089 3.575945 2.341465 4.851925 5.129948 20 C 5.126789 4.059441 1.354107 3.792131 4.070789 21 C 2.870049 4.869830 3.257628 2.401662 3.216929 22 C 1.744090 5.042021 4.683793 2.908120 3.875443 23 C 1.715412 6.065280 7.077029 4.513218 5.439960 24 C 2.543862 6.208338 6.676889 4.944743 5.919674 25 C 3.990067 7.230738 7.727476 6.398917 7.376424 26 C 4.707695 8.084724 9.060941 7.371264 8.335128 27 C 6.081495 9.172600 10.102890 8.701566 9.672020 28 C 6.769286 9.493676 9.994011 9.168740 10.147323 29 C 6.299595 8.784914 8.808355 8.415627 9.384826 30 C 4.983984 7.643144 7.597545 7.032095 8.000714 31 C 8.199164 10.752513 11.250064 10.594955 11.573455 32 H 7.348286 6.913435 5.481553 4.582492 3.630789 33 H 7.407088 7.256098 2.722816 4.920360 4.568583 34 H 3.018987 2.587717 4.475007 2.443319 2.843022 35 H 6.279958 2.671054 4.491476 6.024798 6.383389 36 H 3.735306 5.613928 3.060464 3.328287 4.062844 37 H 2.445412 6.676670 8.112295 5.281769 6.153008 38 H 4.433767 8.072362 9.397434 7.233148 8.164636 39 H 6.778372 9.919174 11.115794 9.496812 10.454674 40 H 7.123290 9.275062 8.949870 9.027843 9.979261 41 H 4.916615 7.243037 6.675372 6.577024 7.518387 42 H 5.273356 6.493379 2.225708 3.351813 3.511000 43 H 4.671560 6.974386 3.801277 2.604187 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631977 6.149757 0.000000 10 N 15.705916 14.236569 13.662383 7.611573 0.000000 11 C 1.353357 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204704 14.605945 13 C 3.609113 2.433019 1.453472 4.887415 12.313866 14 C 4.484044 2.893496 2.443257 3.775367 11.367906 15 C 4.974071 3.807954 3.319598 3.611056 10.982765 16 C 5.599181 4.308727 4.240189 4.037019 11.148569 17 C 6.198079 5.269864 5.174634 4.841709 11.403569 18 C 6.475146 5.939020 5.545604 5.117064 11.272017 19 C 5.720284 5.425001 4.768234 5.065561 11.466706 20 C 4.817864 4.332876 3.561524 4.532448 11.479163 21 C 5.799714 4.359282 3.772981 2.408598 9.944045 22 C 7.094274 5.403925 5.045811 1.298885 8.870303 23 C 9.187033 7.245255 7.168323 2.302650 7.767993 24 C 9.313550 7.569923 7.251206 1.377489 6.861097 25 C 10.645627 8.982816 8.577719 2.458129 5.386656 26 C 11.820881 10.043164 9.749498 3.742776 4.826613 27 C 13.056425 11.343072 10.980756 4.877946 3.505862 28 C 13.239021 11.693822 11.180682 5.071967 2.591308 29 C 12.209177 10.805582 10.182837 4.218836 3.507076 30 C 10.881576 9.433927 8.844782 2.834656 4.828398 31 C 14.598762 13.098545 12.548483 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594972 16.203910 33 H 2.148074 3.227087 2.129524 7.349034 14.523692 34 H 5.898955 4.286037 4.496367 4.125128 11.235860 35 H 7.515013 7.022012 6.627656 5.553723 11.027588 36 H 6.057246 4.903720 4.051112 2.561359 9.696415 37 H 10.039070 8.014597 8.054805 3.345516 7.736194 38 H 11.859223 9.957869 9.806443 4.102644 5.627229 39 H 13.964179 12.180579 11.887449 5.843177 3.487070 40 H 12.529886 11.279823 10.551536 4.847626 3.489266 41 H 10.106938 8.806847 8.110552 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952371 12.116584 43 H 4.151385 2.776222 2.082902 5.064225 12.354624 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612090 1.516165 0.000000 15 C 4.733864 4.148411 2.692118 1.562800 0.000000 16 C 5.135427 5.062741 3.899769 2.590203 1.481175 17 C 5.873295 5.756848 4.988722 3.820902 2.452508 18 C 6.446931 5.898198 5.303717 4.366318 2.817749 19 C 5.908806 4.980180 4.497922 3.874427 2.430282 20 C 4.962122 3.929154 3.172673 2.669600 1.471204 21 C 5.507347 4.805586 2.594815 1.469419 1.578238 22 C 6.626135 6.180048 3.870022 2.618386 2.688002 23 C 8.501442 8.398475 6.064269 4.790681 4.901799 24 C 8.810887 8.385423 6.021026 4.834206 4.745743 25 C 10.214051 9.657924 7.295288 6.185320 5.980041 26 C 11.294250 10.884062 8.492242 7.339922 7.191227 27 C 12.587410 12.074359 9.688757 8.585266 8.365410 28 C 12.907222 12.178741 9.850799 8.844017 8.517357 29 C 11.982254 11.103922 8.846889 7.919594 7.529591 30 C 10.617994 9.800993 7.521623 6.551889 6.203139 31 C 14.304297 13.514311 11.206625 10.236483 9.873618 32 H 1.080538 3.135850 4.464264 4.895189 5.516719 33 H 3.149724 1.079865 2.881252 4.052965 4.429364 34 H 5.197871 5.478168 4.174150 2.767360 2.220291 35 H 7.509690 6.948081 6.340770 5.367477 3.807618 36 H 5.982678 4.912565 2.752880 2.177942 2.208630 37 H 9.265395 9.315593 7.003099 5.730339 5.880437 38 H 11.218143 11.004186 8.611642 7.405234 7.360595 39 H 13.435034 13.015381 10.612763 9.482980 9.299247 40 H 12.413950 11.378524 9.215796 8.391886 7.930366 41 H 9.946792 8.985457 6.790974 5.916728 5.504247 42 H 4.147587 2.668042 1.085381 2.173689 2.899329 43 H 3.891547 3.182353 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737816 4.070466 3.646716 2.647994 22 C 3.122322 4.173990 4.696520 4.618985 3.883265 23 C 4.786216 5.660613 6.399990 6.679883 6.159911 24 C 4.871947 5.629624 6.067496 6.226503 5.782660 25 C 6.121224 6.705872 6.956749 7.135487 6.839548 26 C 7.173894 7.732681 8.093642 8.394698 8.132295 27 C 8.379956 8.837834 9.065706 9.362247 9.189586 28 C 8.676002 9.047783 9.053132 9.244813 9.144812 29 C 7.835494 8.194328 8.057985 8.123270 8.022571 30 C 6.531757 6.990798 6.951221 6.992623 6.791912 31 C 10.036790 10.337396 10.259315 10.453217 10.421479 32 H 5.687597 6.360059 7.060151 6.670670 5.822035 33 H 5.510837 6.108043 5.998486 4.906509 3.911564 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479322 4.391349 4.388033 3.711104 2.720456 37 H 5.619647 6.443299 7.270273 7.651876 7.172024 38 H 7.210853 7.831729 8.375026 8.754536 8.441060 39 H 9.229880 9.681165 9.979911 10.342310 10.178103 40 H 8.337622 8.617690 8.304305 8.276560 8.242173 41 H 5.999847 6.446871 6.264085 6.158189 5.942528 42 H 4.300111 5.231667 5.249864 4.237855 2.939467 43 H 4.683447 5.875086 6.284205 5.526972 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346273 9.049094 9.481730 10.915903 33 H 5.014360 6.460994 8.788461 8.611997 9.788728 34 H 2.959984 3.087633 4.335748 4.719750 6.058497 35 H 4.902217 5.340555 6.806804 6.389178 7.097571 36 H 1.084787 2.123879 4.473734 3.903871 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402270 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761017 4.149892 6.478416 6.206918 7.348785 43 H 3.054078 4.067474 6.032202 6.075726 7.344305 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929674 13.252099 13.650154 12.783018 11.407892 33 H 11.075735 12.195940 12.177823 11.026694 9.779163 34 H 6.969126 8.247121 8.713363 8.012067 6.689573 35 H 8.171635 9.030379 8.948829 7.984147 7.003288 36 H 6.264246 7.322204 7.297139 6.197574 4.909174 37 H 2.913293 4.249065 5.290679 5.314700 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628215 9.735042 9.742242 8.635586 7.371073 43 H 8.468419 9.671506 9.894829 8.958956 7.647867 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464781 4.164852 0.000000 34 H 10.104908 5.615487 6.075239 0.000000 35 H 10.069669 8.092446 6.992954 4.187332 0.000000 36 H 8.611039 6.910830 4.891507 3.968931 5.151653 37 H 6.630390 9.733330 9.761090 5.043110 7.621768 38 H 4.579740 11.774681 11.296368 6.846409 8.505961 39 H 2.672691 14.056938 13.177975 9.017507 9.920810 40 H 2.673502 13.263418 11.200768 8.633051 8.174127 41 H 4.595033 10.788730 8.889303 6.303695 6.364989 42 H 11.044045 5.197641 2.576500 4.785607 6.232282 43 H 11.248721 4.794997 3.549552 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628217 2.245094 0.000000 39 H 8.326089 4.696558 2.451927 0.000000 40 H 6.506360 6.336503 4.950084 4.296197 0.000000 41 H 4.090009 4.788004 4.288778 4.949116 2.476871 42 H 2.499592 7.481377 8.878849 10.711917 8.882076 43 H 3.188508 6.905885 8.533018 10.555683 9.373320 41 42 43 41 H 0.000000 42 H 6.532788 0.000000 43 H 6.992923 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193388 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029442206 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000004 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2844 1706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3117 2934. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 Conv=0.40D-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 0.000000224 -0.000000414 2 9 0.000000651 0.000001977 -0.000000364 3 9 0.000001386 -0.000000276 0.000000607 4 8 -0.000000568 -0.000000151 -0.000000065 5 1 -0.000000575 -0.000000183 -0.000000280 6 7 0.000000684 -0.000000492 0.000000403 7 7 -0.000000064 -0.000000407 0.000000170 8 7 0.000000222 -0.000000740 0.000000256 9 7 -0.000000146 -0.000000157 -0.000000005 10 7 -0.000000427 -0.000000075 0.000000159 11 6 0.000000305 -0.000000085 0.000000104 12 6 0.000000717 -0.000000747 0.000000381 13 6 0.000000211 -0.000000823 0.000000332 14 6 -0.000000059 -0.000000251 0.000000124 15 6 0.000000543 0.000000125 0.000000145 16 6 0.000000216 0.000000878 -0.000000222 17 6 0.000000684 0.000001356 -0.000000204 18 6 0.000001267 0.000001272 0.000000095 19 6 0.000001387 0.000000601 0.000000377 20 6 0.000001226 0.000000262 0.000000257 21 6 0.000000077 -0.000000243 0.000000076 22 6 -0.000000310 -0.000000177 -0.000000132 23 6 -0.000001254 0.000000078 -0.000000449 24 6 -0.000000719 0.000000023 -0.000000245 25 6 -0.000000644 -0.000000064 -0.000000230 26 6 -0.000001153 0.000000081 -0.000000351 27 6 -0.000001048 0.000000051 -0.000000411 28 6 -0.000000477 -0.000000082 -0.000000152 29 6 -0.000000014 -0.000000321 0.000000051 30 6 -0.000000059 -0.000000142 0.000000067 31 6 -0.000000364 -0.000000281 -0.000000322 32 1 -0.000000060 -0.000000010 0.000000028 33 1 0.000001147 -0.000000953 0.000000688 34 1 -0.000000200 0.000000959 -0.000000356 35 1 0.000001600 0.000001530 0.000000094 36 1 0.000000365 -0.000000623 0.000000359 37 1 -0.000001621 0.000000345 -0.000000651 38 1 -0.000001525 0.000000273 -0.000000622 39 1 -0.000001404 0.000000196 -0.000000553 40 1 0.000000407 -0.000000409 0.000000268 41 1 0.000000267 -0.000000367 0.000000211 42 1 0.000000611 -0.000000994 0.000000485 43 1 -0.000000263 -0.000001180 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000634 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 0.000000058 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 29 30 33 88 104 106 121 DE= 6.41D-11 DEPred=-1.83D-11 R=-3.50D+00 Trust test=-3.50D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00081 0.00113 0.00279 0.00310 0.00816 Eigenvalues --- 0.01067 0.01224 0.01534 0.01641 0.01825 Eigenvalues --- 0.01859 0.01987 0.02000 0.02012 0.02116 Eigenvalues --- 0.02122 0.02161 0.02173 0.02191 0.02206 Eigenvalues --- 0.02221 0.02234 0.02261 0.02305 0.02387 Eigenvalues --- 0.02451 0.02535 0.02571 0.02603 0.02724 Eigenvalues --- 0.03168 0.03411 0.03782 0.04806 0.05566 Eigenvalues --- 0.05676 0.05830 0.06414 0.06710 0.07492 Eigenvalues --- 0.07960 0.08374 0.09226 0.10246 0.11549 Eigenvalues --- 0.12753 0.13059 0.15251 0.15716 0.15817 Eigenvalues --- 0.15882 0.15942 0.15999 0.16014 0.16072 Eigenvalues --- 0.16354 0.17508 0.18799 0.20374 0.20953 Eigenvalues --- 0.21981 0.22244 0.22370 0.22820 0.23313 Eigenvalues --- 0.23827 0.24007 0.24315 0.24486 0.24856 Eigenvalues --- 0.24964 0.25740 0.25902 0.26431 0.27972 Eigenvalues --- 0.28768 0.29685 0.30588 0.31728 0.32375 Eigenvalues --- 0.33100 0.33958 0.34316 0.34459 0.35001 Eigenvalues --- 0.35153 0.35223 0.35373 0.35423 0.35471 Eigenvalues --- 0.35475 0.35595 0.35640 0.35863 0.35912 Eigenvalues --- 0.36063 0.36189 0.36542 0.39314 0.42185 Eigenvalues --- 0.42627 0.42756 0.43580 0.46009 0.46263 Eigenvalues --- 0.46765 0.47765 0.48345 0.48782 0.49087 Eigenvalues --- 0.50822 0.51445 0.51548 0.52633 0.53776 Eigenvalues --- 0.54747 0.55790 0.58271 0.59480 0.59915 Eigenvalues --- 0.64633 0.67546 1.14391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-5.16498081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.47695 0.37400 0.14905 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R10 2.49302 0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 -0.00000 0.00000 0.00000 2.74666 R13 2.45454 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0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D93 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D94 -0.00008 0.00000 0.00000 -0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D111 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.571963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704794 5.287714 7.303583 2 9 0 -1.133241 7.890938 3.766135 3 9 0 3.822575 9.715666 3.919576 4 8 0 3.136774 5.682797 4.877091 5 1 0 3.383865 5.429995 3.961542 6 7 0 5.344243 7.383671 0.976042 7 7 0 4.519349 5.987254 2.532667 8 7 0 5.005891 7.108936 3.116846 9 7 0 2.010130 7.549710 8.469476 10 7 0 -0.422598 9.362521 15.450278 11 6 0 4.742468 6.202930 1.250436 12 6 0 5.487700 7.927076 2.170916 13 6 0 4.928923 7.269570 4.559362 14 6 0 3.522457 6.995632 5.054910 15 6 0 2.376010 8.048010 4.911729 16 6 0 1.037591 7.525810 4.551421 17 6 0 0.081563 8.356572 4.102348 18 6 0 0.274779 9.788465 4.207912 19 6 0 1.550869 10.215985 4.186954 20 6 0 2.585942 9.400615 4.372442 21 6 0 3.025135 7.624238 6.286461 22 6 0 2.275303 6.935009 7.356404 23 6 0 1.066975 5.490200 8.883084 24 6 0 1.322289 6.746506 9.352206 25 6 0 0.939915 7.292740 10.667430 26 6 0 0.257122 6.517398 11.611079 27 6 0 -0.095491 7.044559 12.840464 28 6 0 0.233015 8.368266 13.148864 29 6 0 0.915250 9.152617 12.215207 30 6 0 1.262881 8.615111 10.987771 31 6 0 -0.129859 8.918740 14.422291 32 1 0 4.461253 5.483663 0.494702 33 1 0 5.921453 8.890519 2.393947 34 1 0 0.833434 6.470113 4.665981 35 1 0 -0.580735 10.406706 4.473367 36 1 0 3.628610 8.430199 6.690202 37 1 0 0.550489 4.677666 9.371303 38 1 0 -0.004233 5.489153 11.389772 39 1 0 -0.624238 6.436075 13.564830 40 1 0 1.169607 10.178659 12.454651 41 1 0 1.791165 9.216194 10.258696 42 1 0 5.264826 8.271458 4.807235 43 1 0 5.590746 6.540341 5.033385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229222 0.000000 3 F 5.961817 5.283303 0.000000 4 O 2.845087 4.933877 4.201332 0.000000 5 H 3.742828 5.147686 4.308272 0.981423 0.000000 6 N 7.594498 7.071050 4.051921 4.794171 4.071013 7 N 5.583253 6.090750 4.038572 2.738710 1.908284 8 N 5.634080 6.222704 2.973155 2.936994 2.482605 9 N 2.563037 5.667330 5.355176 4.202371 5.167379 10 N 9.354062 11.797871 12.292408 11.747416 12.725760 11 C 6.834155 6.610754 4.506642 4.000177 3.129429 12 C 6.900788 6.810499 3.004914 4.229305 3.723960 13 C 4.674774 6.145335 2.759840 2.414663 2.475608 14 C 3.358186 4.913048 2.962708 1.379822 1.914649 15 C 3.713587 3.694848 2.420329 2.484793 2.961863 16 C 3.609519 2.337200 3.598727 2.812353 3.200844 17 C 4.722359 1.343727 3.984434 4.133233 4.414734 18 C 5.646670 2.403808 3.560238 5.049290 5.359419 19 C 5.833088 3.575944 2.341465 4.851925 5.129950 20 C 5.126788 4.059440 1.354107 3.792131 4.070791 21 C 2.870049 4.869832 3.257625 2.401662 3.216930 22 C 1.744090 5.042024 4.683791 2.908120 3.875444 23 C 1.715412 6.065284 7.077027 4.513219 5.439961 24 C 2.543862 6.208344 6.676886 4.944743 5.919674 25 C 3.990067 7.230746 7.727473 6.398917 7.376425 26 C 4.707695 8.084730 9.060938 7.371265 8.335129 27 C 6.081495 9.172608 10.102886 8.701566 9.672021 28 C 6.769286 9.493687 9.994007 9.168740 10.147323 29 C 6.299595 8.784928 8.808351 8.415627 9.384826 30 C 4.983984 7.643158 7.597542 7.032095 8.000714 31 C 8.199164 10.752526 11.250060 10.594955 11.573455 32 H 7.348288 6.913438 5.481562 4.582492 3.630789 33 H 7.407087 7.256085 2.722811 4.920358 4.568582 34 H 3.018987 2.587717 4.475008 2.443319 2.843022 35 H 6.279956 2.671054 4.491476 6.024798 6.383391 36 H 3.735306 5.613929 3.060461 3.328287 4.062845 37 H 2.445412 6.676673 8.112294 5.281770 6.153009 38 H 4.433767 8.072365 9.397431 7.233149 8.164637 39 H 6.778372 9.919180 11.115790 9.496813 10.454675 40 H 7.123290 9.275079 8.949867 9.027843 9.979261 41 H 4.916615 7.243052 6.675369 6.577024 7.518387 42 H 5.273359 6.493378 2.225705 3.351813 3.511001 43 H 4.671562 6.974385 3.801275 2.604187 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631979 6.149757 0.000000 10 N 15.705916 14.236570 13.662382 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204703 14.605943 13 C 3.609113 2.433019 1.453472 4.887414 12.313864 14 C 4.484043 2.893498 2.443257 3.775367 11.367906 15 C 4.974071 3.807959 3.319599 3.611057 10.982767 16 C 5.599178 4.308731 4.240188 4.037023 11.148575 17 C 6.198075 5.269868 5.174632 4.841714 11.403579 18 C 6.475144 5.939025 5.545603 5.117068 11.272025 19 C 5.720284 5.425007 4.768234 5.065563 11.466709 20 C 4.817865 4.332882 3.561525 4.532449 11.479164 21 C 5.799714 4.359284 3.772981 2.408598 9.944045 22 C 7.094273 5.403927 5.045812 1.298885 8.870303 23 C 9.187033 7.245257 7.168324 2.302650 7.767994 24 C 9.313550 7.569925 7.251206 1.377489 6.861097 25 C 10.645627 8.982818 8.577719 2.458129 5.386656 26 C 11.820881 10.043166 9.749498 3.742777 4.826613 27 C 13.056425 11.343074 10.980756 4.877947 3.505863 28 C 13.239021 11.693824 11.180682 5.071967 2.591308 29 C 12.209176 10.805584 10.182836 4.218836 3.507075 30 C 10.881575 9.433928 8.844781 2.834656 4.828398 31 C 14.598762 13.098546 12.548483 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594974 16.203913 33 H 2.148074 3.227087 2.129524 7.349031 14.523688 34 H 5.898952 4.286041 4.496366 4.125132 11.235867 35 H 7.515011 7.022017 6.627656 5.553728 11.027597 36 H 6.057247 4.903723 4.051113 2.561357 9.696413 37 H 10.039071 8.014599 8.054807 3.345517 7.736194 38 H 11.859223 9.957872 9.806444 4.102644 5.627230 39 H 13.964179 12.180581 11.887450 5.843177 3.487070 40 H 12.529885 11.279823 10.551535 4.847626 3.489266 41 H 10.106937 8.806848 8.110551 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952371 12.116583 43 H 4.151386 2.776219 2.082902 5.064223 12.354621 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612089 1.516165 0.000000 15 C 4.733868 4.148409 2.692118 1.562799 0.000000 16 C 5.135429 5.062736 3.899768 2.590203 1.481175 17 C 5.873296 5.756841 4.988721 3.820901 2.452508 18 C 6.446934 5.898192 5.303716 4.366318 2.817749 19 C 5.908811 4.980176 4.497921 3.874426 2.430282 20 C 4.962127 3.929152 3.172672 2.669600 1.471204 21 C 5.507349 4.805585 2.594816 1.469419 1.578237 22 C 6.626137 6.180047 3.870023 2.618386 2.688002 23 C 8.501444 8.398475 6.064271 4.790682 4.901799 24 C 8.810889 8.385423 6.021026 4.834207 4.745743 25 C 10.214053 9.657923 7.295287 6.185320 5.980042 26 C 11.294252 10.884062 8.492243 7.339923 7.191228 27 C 12.587412 12.074358 9.688758 8.585267 8.365410 28 C 12.907224 12.178740 9.850798 8.844017 8.517358 29 C 11.982255 11.103920 8.846886 7.919594 7.529593 30 C 10.617996 9.800991 7.521621 6.551888 6.203141 31 C 14.304298 13.514309 11.206623 10.236483 9.873619 32 H 1.080538 3.135850 4.464263 4.895191 5.516724 33 H 3.149724 1.079865 2.881252 4.052962 4.429358 34 H 5.197872 5.478164 4.174150 2.767360 2.220291 35 H 7.509694 6.948075 6.340769 5.367477 3.807617 36 H 5.982680 4.912565 2.752881 2.177942 2.208630 37 H 9.265397 9.315593 7.003101 5.730341 5.880437 38 H 11.218145 11.004186 8.611644 7.405235 7.360595 39 H 13.435036 13.015381 10.612764 9.482981 9.299247 40 H 12.413951 11.378522 9.215793 8.391885 7.930369 41 H 9.946793 8.985454 6.790971 5.916727 5.504250 42 H 4.147587 2.668042 1.085381 2.173689 2.899329 43 H 3.891545 3.182355 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070466 3.646716 2.647994 22 C 3.122324 4.173993 4.696522 4.618985 3.883264 23 C 4.786218 5.660615 6.399991 6.679883 6.159911 24 C 4.871950 5.629628 6.067499 6.226504 5.782660 25 C 6.121228 6.705879 6.956754 7.135489 6.839548 26 C 7.173897 7.732685 8.093644 8.394698 8.132294 27 C 8.379959 8.837839 9.065709 9.362248 9.189586 28 C 8.676007 9.047791 9.053139 9.244816 9.144812 29 C 7.835501 8.194339 8.057995 8.123275 8.022573 30 C 6.531764 6.990809 6.951230 6.992628 6.791913 31 C 10.036796 10.337405 10.259322 10.453220 10.421480 32 H 5.687601 6.360064 7.060157 6.670677 5.822042 33 H 5.510829 6.108032 5.998475 4.906499 3.911556 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391350 4.388034 3.711104 2.720455 37 H 5.619648 6.443300 7.270274 7.651876 7.172023 38 H 7.210854 7.831730 8.375025 8.754534 8.441058 39 H 9.229883 9.681168 9.979913 10.342310 10.178102 40 H 8.337630 8.617703 8.304317 8.276568 8.242176 41 H 5.999855 6.446884 6.264097 6.158196 5.942531 42 H 4.300111 5.231666 5.249864 4.237854 2.939466 43 H 4.683446 5.875085 6.284204 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339477 7.346274 9.049096 9.481732 10.915905 33 H 5.014358 6.460992 8.788460 8.611995 9.788725 34 H 2.959985 3.087636 4.335751 4.719754 6.058502 35 H 4.902217 5.340557 6.806805 6.389181 7.097576 36 H 1.084787 2.123878 4.473734 3.903870 4.933684 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870286 5.066914 4.650972 3.402260 40 H 6.929259 6.142959 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478418 6.206919 7.348785 43 H 3.054078 4.067474 6.032204 6.075726 7.344304 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929676 13.252101 13.650156 12.783020 11.407895 33 H 11.075733 12.195938 12.177820 11.026690 9.779159 34 H 6.969129 8.247125 8.713369 8.012074 6.689580 35 H 8.171637 9.030383 8.948837 7.984159 7.003299 36 H 6.264245 7.322203 7.297137 6.197571 4.909172 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628217 9.735043 9.742242 8.635584 7.371071 43 H 8.468419 9.671505 9.894826 8.958952 7.647863 31 32 33 34 35 31 C 0.000000 32 H 15.061733 0.000000 33 H 13.464777 4.164851 0.000000 34 H 10.104915 5.615490 6.075231 0.000000 35 H 10.069679 8.092452 6.992943 4.187331 0.000000 36 H 8.611037 6.910832 4.891506 3.968932 5.151653 37 H 6.630390 9.733332 9.761090 5.043112 7.621768 38 H 4.579740 11.774683 11.296367 6.846411 8.505959 39 H 2.672691 14.056940 13.177974 9.017510 9.920812 40 H 2.673502 13.263420 11.200764 8.633059 8.174142 41 H 4.595033 10.788733 8.889298 6.303703 6.365003 42 H 11.044044 5.197641 2.576500 4.785607 6.232282 43 H 11.248718 4.794994 3.549555 4.771995 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628217 2.245094 0.000000 39 H 8.326089 4.696558 2.451927 0.000000 40 H 6.506357 6.336503 4.950084 4.296197 0.000000 41 H 4.090006 4.788004 4.288778 4.949116 2.476871 42 H 2.499594 7.481379 8.878852 10.711918 8.882073 43 H 3.188508 6.905887 8.533021 10.555683 9.373314 41 42 43 41 H 0.000000 42 H 6.532786 0.000000 43 H 6.992917 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193386 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027012307 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 419. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2852 1781. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2820 1306. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 2 cycles NFock= 2 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 -0.000001043 0.000000173 -0.000000442 2 9 0.000000595 0.000001940 -0.000000356 3 9 0.000001283 -0.000000254 0.000000517 4 8 -0.000000563 -0.000000087 -0.000000124 5 1 -0.000000562 -0.000000075 -0.000000184 6 7 0.000000717 -0.000000557 0.000000344 7 7 -0.000000174 -0.000000234 0.000000114 8 7 0.000000297 -0.000000658 0.000000330 9 7 -0.000000268 -0.000000113 -0.000000022 10 7 -0.000000373 -0.000000248 -0.000000160 11 6 0.000000090 -0.000000187 0.000000011 12 6 0.000000857 -0.000000847 0.000000651 13 6 0.000000181 -0.000000855 0.000000305 14 6 0.000000029 -0.000000340 0.000000057 15 6 0.000000491 0.000000059 0.000000135 16 6 0.000000156 0.000000874 -0.000000220 17 6 0.000000747 0.000001477 -0.000000144 18 6 0.000001268 0.000001106 0.000000105 19 6 0.000001291 0.000000852 0.000000319 20 6 0.000001395 0.000000196 0.000000336 21 6 0.000000113 -0.000000282 0.000000123 22 6 -0.000000370 -0.000000214 -0.000000098 23 6 -0.000001140 0.000000141 -0.000000498 24 6 -0.000000685 0.000000015 -0.000000256 25 6 -0.000000614 -0.000000021 -0.000000205 26 6 -0.000001110 0.000000096 -0.000000334 27 6 -0.000000949 0.000000295 -0.000000321 28 6 -0.000000553 -0.000000085 0.000000008 29 6 -0.000000178 -0.000000387 0.000000226 30 6 -0.000000109 -0.000000186 0.000000062 31 6 -0.000000328 -0.000000204 -0.000000339 32 1 -0.000000087 -0.000000001 -0.000000022 33 1 0.000001204 -0.000000954 0.000000692 34 1 -0.000000185 0.000000913 -0.000000338 35 1 0.000001627 0.000001561 0.000000037 36 1 0.000000404 -0.000000581 0.000000338 37 1 -0.000001599 0.000000311 -0.000000654 38 1 -0.000001494 0.000000223 -0.000000627 39 1 -0.000001360 0.000000188 -0.000000581 40 1 0.000000368 -0.000000435 0.000000227 41 1 0.000000254 -0.000000346 0.000000166 42 1 0.000000566 -0.000001050 0.000000523 43 1 -0.000000187 -0.000001217 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000075 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 29 33 88 104 106 122 DE= -7.37D-11 DEPred=-5.57D-12 R= 1.32D+01 Trust test= 1.32D+01 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00053 0.00138 0.00310 0.00330 0.00765 Eigenvalues --- 0.01035 0.01259 0.01552 0.01640 0.01829 Eigenvalues --- 0.01844 0.01964 0.01997 0.02028 0.02080 Eigenvalues --- 0.02118 0.02168 0.02173 0.02190 0.02216 Eigenvalues --- 0.02220 0.02234 0.02265 0.02323 0.02392 Eigenvalues --- 0.02463 0.02513 0.02556 0.02597 0.02731 Eigenvalues --- 0.03057 0.03330 0.03833 0.04854 0.05498 Eigenvalues --- 0.05674 0.05886 0.06455 0.06720 0.07482 Eigenvalues --- 0.07855 0.08532 0.09169 0.10194 0.11577 Eigenvalues --- 0.13055 0.13396 0.15238 0.15697 0.15848 Eigenvalues --- 0.15920 0.15951 0.16000 0.16018 0.16075 Eigenvalues --- 0.16326 0.17408 0.18937 0.20451 0.20698 Eigenvalues --- 0.21985 0.22226 0.22482 0.22820 0.23384 Eigenvalues --- 0.23950 0.24078 0.24334 0.24550 0.24880 Eigenvalues --- 0.24997 0.25804 0.25926 0.26767 0.27949 Eigenvalues --- 0.28606 0.29642 0.30847 0.31617 0.32326 Eigenvalues --- 0.33103 0.33490 0.34346 0.34610 0.35011 Eigenvalues --- 0.35110 0.35315 0.35385 0.35392 0.35470 Eigenvalues --- 0.35489 0.35615 0.35651 0.35860 0.35932 Eigenvalues --- 0.36058 0.36259 0.36604 0.39484 0.42286 Eigenvalues --- 0.42712 0.43407 0.44497 0.46181 0.46245 Eigenvalues --- 0.46944 0.48207 0.48479 0.48824 0.49740 Eigenvalues --- 0.50794 0.51489 0.51687 0.52521 0.53866 Eigenvalues --- 0.54533 0.55586 0.56972 0.59051 0.60079 Eigenvalues --- 0.64950 0.68442 1.25392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.19489355D-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: 0.13557 0.86443 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 -0.00000 0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 -0.00000 0.00000 -0.00000 2.45454 R14 2.60308 0.00000 -0.00000 0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 -0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73769 -0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 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 0.000018 0.000004 NO Predicted change in Energy=-1.432789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704793 5.287715 7.303577 2 9 0 -1.133254 7.890949 3.766181 3 9 0 3.822563 9.715666 3.919549 4 8 0 3.136781 5.682795 4.877087 5 1 0 3.383876 5.429990 3.961540 6 7 0 5.344244 7.383661 0.976035 7 7 0 4.519369 5.987241 2.532667 8 7 0 5.005895 7.108934 3.116840 9 7 0 2.010136 7.549708 8.469472 10 7 0 -0.422608 9.362526 15.450266 11 6 0 4.742485 6.202914 1.250436 12 6 0 5.487693 7.927075 2.170906 13 6 0 4.928926 7.269574 4.559356 14 6 0 3.522462 6.995631 5.054905 15 6 0 2.376015 8.048008 4.911726 16 6 0 1.037591 7.525811 4.551428 17 6 0 0.081555 8.356578 4.102382 18 6 0 0.274774 9.788470 4.207962 19 6 0 1.550864 10.215987 4.186986 20 6 0 2.585941 9.400615 4.372444 21 6 0 3.025142 7.624236 6.286458 22 6 0 2.275309 6.935007 7.356401 23 6 0 1.066972 5.490201 8.883077 24 6 0 1.322290 6.746505 9.352200 25 6 0 0.939914 7.292741 10.667424 26 6 0 0.257117 6.517400 11.611071 27 6 0 -0.095499 7.044562 12.840455 28 6 0 0.233010 8.368269 13.148855 29 6 0 0.915249 9.152618 12.215200 30 6 0 1.262883 8.615111 10.987765 31 6 0 -0.129867 8.918744 14.422281 32 1 0 4.461282 5.483638 0.494705 33 1 0 5.921432 8.890526 2.393931 34 1 0 0.833438 6.470111 4.665975 35 1 0 -0.580734 10.406709 4.473442 36 1 0 3.628618 8.430195 6.690200 37 1 0 0.550481 4.677669 9.371293 38 1 0 -0.004240 5.489156 11.389764 39 1 0 -0.624250 6.436080 13.564819 40 1 0 1.169609 10.178659 12.454645 41 1 0 1.791170 9.216193 10.258692 42 1 0 5.264821 8.271466 4.807222 43 1 0 5.590755 6.540353 5.033382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229198 0.000000 3 F 5.961824 5.283297 0.000000 4 O 2.845089 4.933888 4.201336 0.000000 5 H 3.742829 5.147713 4.308274 0.981423 0.000000 6 N 7.594497 7.071084 4.051917 4.794168 4.071009 7 N 5.583257 6.090797 4.038580 2.738712 1.908285 8 N 5.634082 6.222728 2.973158 2.936993 2.482603 9 N 2.563037 5.667300 5.355190 4.202371 5.167380 10 N 9.354062 11.797813 12.292422 11.747416 12.725761 11 C 6.834156 6.610806 4.506645 4.000176 3.129428 12 C 6.900787 6.810517 3.004907 4.229302 3.723956 13 C 4.674778 6.145344 2.759847 2.414665 2.475607 14 C 3.358187 4.913053 2.962715 1.379822 1.914650 15 C 3.713584 3.694849 2.420331 2.484793 2.961866 16 C 3.609509 2.337200 3.598723 2.812358 3.200857 17 C 4.722337 1.343727 3.984430 4.133241 4.414757 18 C 5.646644 2.403809 3.560237 5.049295 5.359439 19 C 5.833070 3.575943 2.341465 4.851928 5.129963 20 C 5.126784 4.059440 1.354107 3.792134 4.070799 21 C 2.870049 4.869824 3.257640 2.401662 3.216931 22 C 1.744090 5.042004 4.683803 2.908121 3.875445 23 C 1.715412 6.065246 7.077036 4.513221 5.439963 24 C 2.543862 6.208305 6.676899 4.944744 5.919676 25 C 3.990067 7.230701 7.727486 6.398918 7.376426 26 C 4.707695 8.084681 9.060950 7.371266 8.335130 27 C 6.081495 9.172554 10.102899 8.701567 9.672023 28 C 6.769286 9.493634 9.994021 9.168741 10.147324 29 C 6.299595 8.784879 8.808367 8.415627 9.384827 30 C 4.983984 7.643112 7.597557 7.032095 8.000716 31 C 8.199164 10.752470 11.250074 10.594956 11.573456 32 H 7.348289 6.913504 5.481567 4.582493 3.630789 33 H 7.407085 7.256088 2.722795 4.920354 4.568577 34 H 3.018984 2.587718 4.475002 2.443322 2.843029 35 H 6.279921 2.671057 4.491476 6.024799 6.383409 36 H 3.735307 5.613920 3.060483 3.328287 4.062845 37 H 2.445412 6.676632 8.112302 5.281772 6.153010 38 H 4.433767 8.072317 9.397442 7.233150 8.164639 39 H 6.778373 9.919125 11.115802 9.496814 10.454676 40 H 7.123290 9.275031 8.949882 9.027843 9.979262 41 H 4.916615 7.243012 6.675385 6.577024 7.518388 42 H 5.273363 6.493376 2.225710 3.351814 3.511000 43 H 4.671572 6.974396 3.801282 2.604193 2.692966 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631984 6.149758 0.000000 10 N 15.705918 14.236574 13.662384 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835437 15.436856 12 C 1.320452 2.198062 1.340252 7.204703 14.605944 13 C 3.609113 2.433019 1.453472 4.887415 12.313866 14 C 4.484043 2.893503 2.443258 3.775368 11.367907 15 C 4.974073 3.807972 3.319600 3.611056 10.982763 16 C 5.599188 4.308755 4.240197 4.037014 11.148559 17 C 6.198105 5.269910 5.174653 4.841687 11.403534 18 C 6.475182 5.939069 5.545626 5.117031 11.271964 19 C 5.720315 5.425042 4.768252 5.065537 11.466668 20 C 4.817877 4.332903 3.561534 4.532444 11.479154 21 C 5.799716 4.359290 3.772982 2.408598 9.944044 22 C 7.094274 5.403931 5.045813 1.298885 8.870302 23 C 9.187033 7.245261 7.168326 2.302650 7.767993 24 C 9.313551 7.569929 7.251208 1.377489 6.861096 25 C 10.645629 8.982822 8.577721 2.458129 5.386656 26 C 11.820882 10.043170 9.749501 3.742776 4.826613 27 C 13.056426 11.343078 10.980758 4.877946 3.505862 28 C 13.239023 11.693828 11.180684 5.071966 2.591308 29 C 12.209179 10.805588 10.182838 4.218836 3.507075 30 C 10.881578 9.433933 8.844783 2.834656 4.828397 31 C 14.598764 13.098550 12.548484 6.472233 1.157322 32 H 2.149741 2.100067 3.132696 8.594980 16.203918 33 H 2.148073 3.227087 2.129525 7.349029 14.523688 34 H 5.898949 4.286054 4.496367 4.125135 11.235864 35 H 7.515054 7.022062 6.627678 5.553676 11.027510 36 H 6.057251 4.903727 4.051114 2.561358 9.696414 37 H 10.039069 8.014602 8.054809 3.345517 7.736194 38 H 11.859223 9.957875 9.806447 4.102644 5.627229 39 H 13.964180 12.180585 11.887453 5.843177 3.487070 40 H 12.529888 11.279828 10.551536 4.847625 3.489266 41 H 10.106940 8.806853 8.110552 2.454878 5.645765 42 H 3.933511 3.308623 2.067829 4.952372 12.116586 43 H 4.151386 2.776216 2.082902 5.064222 12.354621 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073186 3.612087 1.516165 0.000000 15 C 4.733878 4.148405 2.692114 1.562798 0.000000 16 C 5.135451 5.062737 3.899770 2.590205 1.481176 17 C 5.873341 5.756857 4.988727 3.820904 2.452508 18 C 6.446986 5.898213 5.303720 4.366319 2.817749 19 C 5.908852 4.980193 4.497923 3.874426 2.430279 20 C 4.962148 3.929155 3.172673 2.669602 1.471204 21 C 5.507354 4.805584 2.594814 1.469419 1.578238 22 C 6.626140 6.180046 3.870024 2.618387 2.688001 23 C 8.501446 8.398474 6.064275 4.790684 4.901795 24 C 8.810892 8.385422 6.021028 4.834208 4.745741 25 C 10.214056 9.657923 7.295289 6.185321 5.980039 26 C 11.294255 10.884062 8.492246 7.339924 7.191224 27 C 12.587415 12.074358 9.688761 8.585268 8.365406 28 C 12.907228 12.178740 9.850800 8.844018 8.517355 29 C 11.982260 11.103920 8.846887 7.919595 7.529591 30 C 10.618000 9.800991 7.521622 6.551889 6.203138 31 C 14.304302 13.514310 11.206625 10.236484 9.873615 32 H 1.080538 3.135850 4.464263 4.895195 5.516739 33 H 3.149723 1.079865 2.881252 4.052957 4.429346 34 H 5.197880 5.478157 4.174150 2.767361 2.220291 35 H 7.509749 6.948098 6.340769 5.367473 3.807615 36 H 5.982685 4.912566 2.752878 2.177942 2.208631 37 H 9.265398 9.315593 7.003106 5.730342 5.880433 38 H 11.218147 11.004186 8.611648 7.405236 7.360591 39 H 13.435038 13.015382 10.612768 9.482982 9.299243 40 H 12.413956 11.378522 9.215793 8.391885 7.930367 41 H 9.946799 8.985455 6.790970 5.916728 5.504248 42 H 4.147587 2.668041 1.085381 2.173688 2.899320 43 H 3.891544 3.182356 1.092924 2.117919 3.552799 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448722 0.000000 19 C 2.762846 2.371376 1.345963 0.000000 20 C 2.438097 2.726700 2.349251 1.330643 0.000000 21 C 2.640147 3.737808 4.070452 3.646704 2.647994 22 C 3.122317 4.173973 4.696494 4.618966 3.883261 23 C 4.786204 5.660583 6.399952 6.679856 6.159904 24 C 4.871938 5.629595 6.067456 6.226475 5.782654 25 C 6.121214 6.705841 6.956704 7.135454 6.839540 26 C 7.173882 7.732645 8.093592 8.394663 8.132286 27 C 8.379944 8.837796 9.065653 9.362210 9.189577 28 C 8.675992 9.047748 9.053082 9.244777 9.144803 29 C 7.835488 8.194299 8.057939 8.123237 8.022564 30 C 6.531751 6.990770 6.951177 6.992592 6.791905 31 C 10.036780 10.337361 10.259262 10.453180 10.421470 32 H 5.687630 6.360120 7.060220 6.670727 5.822068 33 H 5.510821 6.108032 5.998480 4.906501 3.911547 34 H 1.081342 2.107539 3.396084 3.843919 3.427139 35 H 3.305243 2.186173 1.088390 2.159199 3.324192 36 H 3.479322 4.391341 4.388016 3.711091 2.720456 37 H 5.619634 6.443266 7.270233 7.651848 7.172016 38 H 7.210839 7.831692 8.374976 8.754501 8.441050 39 H 9.229867 9.681125 9.979856 10.342271 10.178092 40 H 8.337618 8.617664 8.304261 8.276529 8.242167 41 H 5.999845 6.446849 6.264048 6.158162 5.942524 42 H 4.300106 5.231662 5.249856 4.237845 2.939458 43 H 4.683451 5.875093 6.284206 5.526970 4.200815 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723130 6.623451 5.703779 4.229334 32 H 6.339484 7.346280 9.049098 9.481736 10.915910 33 H 5.014354 6.460988 8.788458 8.611994 9.788724 34 H 2.959989 3.087638 4.335748 4.719753 6.058502 35 H 4.902196 5.340519 6.806751 6.389121 7.097505 36 H 1.084787 2.123879 4.473736 3.903871 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402270 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761016 4.149894 6.478423 6.206922 7.348788 43 H 3.054074 4.067475 6.032212 6.075729 7.344306 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398294 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718580 32 H 11.929680 13.252105 13.650161 12.783027 11.407901 33 H 11.075732 12.195937 12.177819 11.026689 9.779157 34 H 6.969127 8.247123 8.713367 8.012074 6.689580 35 H 8.171564 9.030304 8.948754 7.984079 7.003224 36 H 6.264246 7.322204 7.297138 6.197572 4.909172 37 H 2.913293 4.249066 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628221 9.735048 9.742245 8.635586 7.371073 43 H 8.468424 9.671509 9.894827 8.958950 7.647861 31 32 33 34 35 31 C 0.000000 32 H 15.061739 0.000000 33 H 13.464776 4.164851 0.000000 34 H 10.104913 5.615503 6.075218 0.000000 35 H 10.069593 8.092522 6.992949 4.187333 0.000000 36 H 8.611038 6.910838 4.891505 3.968935 5.151627 37 H 6.630390 9.733333 9.761088 5.043107 7.621712 38 H 4.579740 11.774686 11.296367 6.846409 8.505891 39 H 2.672691 14.056944 13.177973 9.017507 9.920732 40 H 2.673502 13.263427 11.200762 8.633059 8.174063 41 H 4.595033 10.788740 8.889296 6.303705 6.364933 42 H 11.044047 5.197641 2.576499 4.785602 6.232270 43 H 11.248719 4.794992 3.549558 4.772000 7.304076 36 37 38 39 40 36 H 0.000000 37 H 5.544785 0.000000 38 H 6.628218 2.245095 0.000000 39 H 8.326090 4.696559 2.451926 0.000000 40 H 6.506357 6.336503 4.950084 4.296197 0.000000 41 H 4.090006 4.788004 4.288779 4.949116 2.476871 42 H 2.499592 7.481385 8.878857 10.711923 8.882073 43 H 3.188499 6.905897 8.533028 10.555689 9.373310 41 42 43 41 H 0.000000 42 H 6.532786 0.000000 43 H 6.992913 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193388 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8030389958 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000006 -0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3016. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3437 2663. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2539. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2487 1718. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000000978 0.000000214 -0.000000410 2 9 0.000000558 0.000001947 -0.000000421 3 9 0.000001391 -0.000000205 0.000000585 4 8 -0.000000528 -0.000000174 -0.000000384 5 1 -0.000000584 -0.000000090 -0.000000091 6 7 0.000000721 -0.000000496 0.000000572 7 7 -0.000000325 -0.000000395 0.000000069 8 7 0.000000341 -0.000000780 0.000000425 9 7 -0.000000258 -0.000000127 -0.000000066 10 7 -0.000000400 -0.000000095 0.000000079 11 6 0.000000211 -0.000000164 0.000000088 12 6 0.000000857 -0.000000654 0.000000165 13 6 0.000000205 -0.000000763 0.000000360 14 6 -0.000000003 -0.000000154 0.000000222 15 6 0.000000350 0.000000218 0.000000186 16 6 0.000000376 0.000000908 -0.000000092 17 6 0.000000678 0.000001075 -0.000000176 18 6 0.000001445 0.000001455 -0.000000008 19 6 0.000001741 0.000000547 0.000000275 20 6 0.000000874 0.000000142 0.000000430 21 6 0.000000036 -0.000000207 -0.000000022 22 6 -0.000000291 -0.000000204 -0.000000121 23 6 -0.000001181 0.000000148 -0.000000457 24 6 -0.000000674 0.000000001 -0.000000230 25 6 -0.000000632 -0.000000072 -0.000000208 26 6 -0.000001107 0.000000101 -0.000000475 27 6 -0.000001079 -0.000000098 -0.000000413 28 6 -0.000000456 -0.000000086 -0.000000186 29 6 0.000000059 -0.000000190 -0.000000045 30 6 -0.000000061 -0.000000245 0.000000038 31 6 -0.000000455 -0.000000197 -0.000000054 32 1 -0.000000121 -0.000000024 -0.000000001 33 1 0.000001206 -0.000000990 0.000000760 34 1 -0.000000224 0.000000970 -0.000000314 35 1 0.000001469 0.000001581 0.000000034 36 1 0.000000328 -0.000000641 0.000000376 37 1 -0.000001575 0.000000340 -0.000000642 38 1 -0.000001519 0.000000289 -0.000000613 39 1 -0.000001387 0.000000193 -0.000000514 40 1 0.000000369 -0.000000405 0.000000278 41 1 0.000000242 -0.000000368 0.000000195 42 1 0.000000625 -0.000001044 0.000000529 43 1 -0.000000242 -0.000001259 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 RMS 0.000000637 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 0.000000079 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 29 30 33 88 104 106 123 DE= 1.36D-11 DEPred=-1.43D-11 R=-9.52D-01 Trust test=-9.52D-01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00112 0.00245 0.00279 0.00318 0.00806 Eigenvalues --- 0.01026 0.01331 0.01546 0.01655 0.01829 Eigenvalues --- 0.01869 0.01964 0.01998 0.02028 0.02078 Eigenvalues --- 0.02118 0.02164 0.02172 0.02185 0.02211 Eigenvalues --- 0.02225 0.02234 0.02268 0.02325 0.02435 Eigenvalues --- 0.02450 0.02516 0.02571 0.02598 0.02713 Eigenvalues --- 0.03185 0.03647 0.03843 0.04802 0.05480 Eigenvalues --- 0.05654 0.05860 0.06474 0.06710 0.07449 Eigenvalues --- 0.07732 0.08379 0.09170 0.10153 0.11498 Eigenvalues --- 0.12798 0.13137 0.15218 0.15675 0.15827 Eigenvalues --- 0.15894 0.15942 0.15999 0.16013 0.16059 Eigenvalues --- 0.16355 0.17342 0.18833 0.20429 0.20807 Eigenvalues --- 0.21962 0.22257 0.22431 0.22756 0.23308 Eigenvalues --- 0.23890 0.23903 0.24197 0.24487 0.24788 Eigenvalues --- 0.24987 0.25543 0.25911 0.26612 0.27681 Eigenvalues --- 0.28658 0.29635 0.30458 0.31653 0.32329 Eigenvalues --- 0.33081 0.33281 0.34164 0.34539 0.35004 Eigenvalues --- 0.35095 0.35294 0.35382 0.35416 0.35470 Eigenvalues --- 0.35495 0.35618 0.35627 0.35857 0.35933 Eigenvalues --- 0.36061 0.36290 0.36395 0.39342 0.42078 Eigenvalues --- 0.42223 0.42750 0.43746 0.46009 0.46198 Eigenvalues --- 0.46853 0.47678 0.48235 0.48746 0.49029 Eigenvalues --- 0.50652 0.51415 0.51536 0.52287 0.53727 Eigenvalues --- 0.54611 0.55280 0.57167 0.58995 0.59843 Eigenvalues --- 0.64752 0.68328 1.17628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.18604342D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11702740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00001 0.00001 2.95326 R22 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 -0.00000 2.79901 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28107 0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12809 0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 A26 2.03506 -0.00000 0.00000 -0.00000 -0.00000 2.03505 A27 2.15079 0.00000 0.00000 -0.00001 -0.00001 2.15078 A28 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A29 2.08160 0.00000 0.00000 0.00000 0.00000 2.08161 A30 2.10304 -0.00000 0.00000 0.00000 0.00000 2.10304 A31 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A32 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A33 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A34 2.10896 0.00000 0.00000 -0.00000 -0.00000 2.10896 A35 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07294 A36 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A37 2.02556 -0.00000 0.00000 0.00000 0.00000 2.02556 A38 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 A39 2.17560 0.00000 0.00000 -0.00000 -0.00000 2.17560 A40 2.14205 -0.00000 0.00000 -0.00000 -0.00000 2.14205 A41 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 A42 2.11906 -0.00000 0.00000 -0.00000 -0.00000 2.11906 A43 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A44 2.18862 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2.10098 A63 2.07323 -0.00000 0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A66 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A67 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A69 2.09607 0.00000 0.00000 0.00000 0.00000 2.09607 A70 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A71 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A72 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A73 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A74 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A75 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A76 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14121 A77 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D2 3.12739 -0.00000 0.00000 -0.00000 -0.00000 3.12739 D3 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D4 3.13822 0.00000 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0.00000 -0.00001 -0.00001 2.45231 D42 -0.07057 -0.00000 0.00000 0.00000 0.00000 -0.07057 D43 0.09846 0.00000 0.00000 0.00001 0.00001 0.09847 D44 2.66863 0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35733 0.00000 0.00000 0.00001 0.00001 -2.35732 D46 0.21285 0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86662 0.00000 0.00000 0.00003 0.00003 -2.86659 D48 0.28899 0.00000 0.00000 0.00003 0.00003 0.28902 D49 -0.27286 0.00000 0.00000 0.00002 0.00002 -0.27285 D50 2.88274 0.00000 0.00000 0.00001 0.00001 2.88276 D51 2.30170 0.00000 0.00000 0.00003 0.00003 2.30173 D52 -0.82588 0.00000 0.00000 0.00003 0.00003 -0.82585 D53 0.05899 -0.00000 0.00000 -0.00004 -0.00004 0.05895 D54 3.05695 -0.00000 0.00000 -0.00003 -0.00003 3.05692 D55 -2.49212 -0.00000 0.00000 -0.00002 -0.00002 -2.49215 D56 0.50584 -0.00000 0.00000 -0.00002 -0.00002 0.50582 D57 1.22442 -0.00000 0.00000 -0.00004 -0.00004 1.22438 D58 -2.06080 -0.00000 0.00000 -0.00004 -0.00004 -2.06084 D59 -0.20588 0.00000 0.00000 -0.00001 -0.00001 -0.20589 D60 -2.56107 -0.00000 0.00000 -0.00001 -0.00001 -2.56108 D61 2.31622 0.00000 0.00000 0.00001 0.00001 2.31623 D62 -0.03897 0.00000 0.00000 0.00001 0.00001 -0.03896 D63 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D64 -0.20195 -0.00000 0.00000 -0.00001 -0.00001 -0.20196 D65 -0.02055 0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 -0.00000 0.00000 -0.00001 -0.00001 -2.83982 D68 0.48939 0.00000 0.00000 -0.00001 -0.00001 0.48939 D69 0.49330 -0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46068 -0.00000 0.00000 -0.00000 -0.00000 -2.46068 D71 -0.26551 0.00000 0.00000 0.00000 0.00000 -0.26551 D72 2.67513 0.00000 0.00000 0.00000 0.00000 2.67513 D73 2.74837 -0.00000 0.00000 0.00001 0.00001 2.74838 D74 -0.24436 0.00000 0.00000 0.00001 0.00001 -0.24435 D75 -0.10659 0.00000 0.00000 0.00001 0.00001 -0.10658 D76 3.00917 -0.00000 0.00000 0.00000 0.00000 3.00917 D77 1.22914 0.00000 0.00000 0.00001 0.00001 1.22915 D78 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-0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.357437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704800 5.287710 7.303588 2 9 0 -1.133236 7.890945 3.766131 3 9 0 3.822587 9.715662 3.919590 4 8 0 3.136770 5.682794 4.877091 5 1 0 3.383849 5.429996 3.961539 6 7 0 5.344246 7.383676 0.976041 7 7 0 4.519326 5.987263 2.532657 8 7 0 5.005885 7.108935 3.116843 9 7 0 2.010132 7.549708 8.469478 10 7 0 -0.422610 9.362525 15.450273 11 6 0 4.742451 6.202944 1.250428 12 6 0 5.487710 7.927071 2.170919 13 6 0 4.928923 7.269561 4.559361 14 6 0 3.522457 6.995628 5.054912 15 6 0 2.376012 8.048010 4.911734 16 6 0 1.037592 7.525814 4.551426 17 6 0 0.081568 8.356577 4.102346 18 6 0 0.274788 9.788469 4.207903 19 6 0 1.550880 10.215986 4.186949 20 6 0 2.585950 9.400614 4.372446 21 6 0 3.025138 7.624234 6.286463 22 6 0 2.275306 6.935005 7.356408 23 6 0 1.066980 5.490197 8.883089 24 6 0 1.322292 6.746503 9.352209 25 6 0 0.939916 7.292739 10.667432 26 6 0 0.257142 6.517390 11.611089 27 6 0 -0.095475 7.044553 12.840473 28 6 0 0.233010 8.368268 13.148863 29 6 0 0.915226 9.152625 12.215197 30 6 0 1.262861 8.615118 10.987763 31 6 0 -0.129868 8.918744 14.422288 32 1 0 4.461226 5.483685 0.494689 33 1 0 5.921478 8.890507 2.393956 34 1 0 0.833431 6.470119 4.665991 35 1 0 -0.580724 10.406714 4.473353 36 1 0 3.628617 8.430192 6.690205 37 1 0 0.550494 4.677663 9.371307 38 1 0 -0.004195 5.489139 11.389790 39 1 0 -0.624208 6.436065 13.564845 40 1 0 1.169567 10.178673 12.454634 41 1 0 1.791131 9.216205 10.258682 42 1 0 5.264832 8.271447 4.807237 43 1 0 5.590744 6.540326 5.033378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229233 0.000000 3 F 5.961814 5.283306 0.000000 4 O 2.845086 4.933874 4.201331 0.000000 5 H 3.742826 5.147670 4.308269 0.981423 0.000000 6 N 7.594504 7.071047 4.051924 4.794178 4.071021 7 N 5.583253 6.090724 4.038562 2.738711 1.908286 8 N 5.634080 6.222694 2.973151 2.936996 2.482609 9 N 2.563037 5.667334 5.355169 4.202371 5.167378 10 N 9.354062 11.797869 12.292399 11.747416 12.725759 11 C 6.834158 6.610734 4.506636 4.000182 3.129435 12 C 6.900791 6.810502 3.004920 4.229311 3.723967 13 C 4.674771 6.145332 2.759836 2.414663 2.475610 14 C 3.358185 4.913047 2.962705 1.379822 1.914649 15 C 3.713590 3.694847 2.420329 2.484794 2.961858 16 C 3.609525 2.337200 3.598729 2.812353 3.200834 17 C 4.722370 1.343727 3.984436 4.133231 4.414720 18 C 5.646683 2.403808 3.560239 5.049289 5.359406 19 C 5.833098 3.575945 2.341465 4.851925 5.129940 20 C 5.126792 4.059441 1.354107 3.792131 4.070785 21 C 2.870049 4.869834 3.257620 2.401662 3.216928 22 C 1.744089 5.042030 4.683786 2.908120 3.875442 23 C 1.715412 6.065294 7.077023 4.513218 5.439960 24 C 2.543863 6.208351 6.676880 4.944743 5.919673 25 C 3.990067 7.230751 7.727466 6.398917 7.376424 26 C 4.707695 8.084749 9.060933 7.371264 8.335127 27 C 6.081495 9.172622 10.102881 8.701566 9.672020 28 C 6.769287 9.493688 9.993999 9.168740 10.147322 29 C 6.299596 8.784916 8.808340 8.415627 9.384825 30 C 4.983984 7.643146 7.597531 7.032095 8.000714 31 C 8.199165 10.752525 11.250052 10.594955 11.573455 32 H 7.348292 6.913410 5.481554 4.582497 3.630794 33 H 7.407091 7.256099 2.722826 4.920364 4.568589 34 H 3.018989 2.587716 4.475011 2.443320 2.843016 35 H 6.279973 2.671054 4.491476 6.024798 6.383378 36 H 3.735305 5.613933 3.060452 3.328287 4.062845 37 H 2.445412 6.676685 8.112290 5.281769 6.153007 38 H 4.433767 8.072396 9.397428 7.233147 8.164635 39 H 6.778373 9.919203 11.115786 9.496812 10.454673 40 H 7.123291 9.275057 8.949853 9.027844 9.979261 41 H 4.916615 7.243028 6.675355 6.577025 7.518387 42 H 5.273355 6.493378 2.225702 3.351813 3.511003 43 H 4.671558 6.974381 3.801272 2.604184 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355049 0.000000 9 N 8.203382 6.631977 6.149757 0.000000 10 N 15.705919 14.236571 13.662384 7.611574 0.000000 11 C 1.353356 1.319247 2.091344 7.835433 15.436853 12 C 1.320452 2.198062 1.340252 7.204706 14.605946 13 C 3.609113 2.433020 1.453472 4.887416 12.313870 14 C 4.484047 2.893495 2.443257 3.775367 11.367907 15 C 4.974076 3.807950 3.319597 3.611054 10.982762 16 C 5.599183 4.308717 4.240184 4.037020 11.148568 17 C 6.198072 5.269844 5.174622 4.841718 11.403578 18 C 6.475135 5.938999 5.545592 5.117078 11.272031 19 C 5.720274 5.424984 4.768223 5.065570 11.466714 20 C 4.817863 4.332866 3.561519 4.532448 11.479161 21 C 5.799717 4.359281 3.772981 2.408598 9.944046 22 C 7.094277 5.403925 5.045812 1.298885 8.870303 23 C 9.187038 7.245257 7.168324 2.302650 7.767994 24 C 9.313554 7.569924 7.251207 1.377489 6.861097 25 C 10.645631 8.982817 8.577720 2.458129 5.386656 26 C 11.820885 10.043166 9.749497 3.742776 4.826613 27 C 13.056428 11.343074 10.980756 4.877947 3.505863 28 C 13.239023 11.693824 11.180683 5.071967 2.591308 29 C 12.209178 10.805583 10.182839 4.218836 3.507076 30 C 10.881578 9.433928 8.844784 2.834656 4.828398 31 C 14.598764 13.098546 12.548485 6.472234 1.157322 32 H 2.149741 2.100067 3.132695 8.594973 16.203912 33 H 2.148073 3.227087 2.129524 7.349036 14.523693 34 H 5.898963 4.286034 4.496367 4.125124 11.235854 35 H 7.515000 7.021991 6.627644 5.553741 11.027607 36 H 6.057248 4.903720 4.051112 2.561359 9.696416 37 H 10.039076 8.014600 8.054806 3.345516 7.736194 38 H 11.859227 9.957870 9.806442 4.102643 5.627230 39 H 13.964183 12.180580 11.887449 5.843177 3.487070 40 H 12.529886 11.279824 10.551539 4.847626 3.489267 41 H 10.106939 8.806848 8.110555 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952371 12.116587 43 H 4.151383 2.776224 2.082903 5.064229 12.354632 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073184 3.612093 1.516165 0.000000 15 C 4.733864 4.148416 2.692119 1.562801 0.000000 16 C 5.135421 5.062743 3.899767 2.590203 1.481175 17 C 5.873278 5.756844 4.988718 3.820900 2.452508 18 C 6.446911 5.898191 5.303714 4.366319 2.817750 19 C 5.908789 4.980175 4.497920 3.874427 2.430283 20 C 4.962115 3.929155 3.172671 2.669600 1.471204 21 C 5.507348 4.805588 2.594816 1.469419 1.578237 22 C 6.626138 6.180050 3.870023 2.618386 2.688001 23 C 8.501447 8.398478 6.064269 4.790682 4.901799 24 C 8.810890 8.385426 6.021027 4.834206 4.745741 25 C 10.214053 9.657926 7.295289 6.185320 5.980039 26 C 11.294254 10.884064 8.492242 7.339922 7.191228 27 C 12.587413 12.074360 9.688757 8.585266 8.365410 28 C 12.907224 12.178743 9.850802 8.844018 8.517354 29 C 11.982255 11.103923 8.846893 7.919595 7.529585 30 C 10.617995 9.800995 7.521628 6.551889 6.203132 31 C 14.304299 13.514313 11.206628 10.236484 9.873614 32 H 1.080538 3.135849 4.464264 4.895190 5.516717 33 H 3.149723 1.079865 2.881251 4.052968 4.429372 34 H 5.197873 5.478176 4.174151 2.767360 2.220290 35 H 7.509669 6.948074 6.340768 5.367478 3.807618 36 H 5.982678 4.912566 2.752881 2.177942 2.208629 37 H 9.265401 9.315596 7.003099 5.730340 5.880438 38 H 11.218148 11.004187 8.611639 7.405233 7.360599 39 H 13.435038 13.015383 10.612762 9.482980 9.299248 40 H 12.413950 11.378526 9.215803 8.391886 7.930358 41 H 9.946792 8.985459 6.790981 5.916729 5.504237 42 H 4.147587 2.668041 1.085381 2.173689 2.899331 43 H 3.891547 3.182350 1.092924 2.117917 3.552803 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737820 4.070473 3.646721 2.647994 22 C 3.122325 4.174000 4.696531 4.618993 3.883266 23 C 4.786220 5.660625 6.400006 6.679893 6.159913 24 C 4.871950 5.629635 6.067512 6.226513 5.782661 25 C 6.121225 6.705884 6.956765 7.135496 6.839548 26 C 7.173901 7.732701 8.093666 8.394714 8.132298 27 C 8.379961 8.837852 9.065728 9.362262 9.189589 28 C 8.676001 9.047792 9.053147 9.244822 9.144810 29 C 7.835488 8.194330 8.057991 8.123273 8.022566 30 C 6.531751 6.990799 6.951226 6.992625 6.791906 31 C 10.036789 10.337406 10.259329 10.453225 10.421477 32 H 5.687590 6.360039 7.060126 6.670650 5.822026 33 H 5.510844 6.108045 5.998487 4.906510 3.911570 34 H 1.081342 2.107538 3.396082 3.843922 3.427141 35 H 3.305243 2.186171 1.088390 2.159199 3.324191 36 H 3.479323 4.391354 4.388041 3.711110 2.720456 37 H 5.619651 6.443311 7.270288 7.651886 7.172026 38 H 7.210866 7.831756 8.375056 8.754557 8.441067 39 H 9.229889 9.681187 9.979938 10.342328 10.178107 40 H 8.337612 8.617685 8.304304 8.276558 8.242164 41 H 5.999835 6.446863 6.264081 6.158184 5.942518 42 H 4.300112 5.231667 5.249866 4.237856 2.939467 43 H 4.683445 5.875083 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269806 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623452 5.703780 4.229335 32 H 6.339475 7.346275 9.049099 9.481733 10.915906 33 H 5.014363 6.460996 8.788464 8.611999 9.788729 34 H 2.959982 3.087631 4.335748 4.719747 6.058494 35 H 4.902225 5.340570 6.806824 6.389198 7.097592 36 H 1.084787 2.123878 4.473734 3.903871 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402261 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478416 6.206918 7.348785 43 H 3.054081 4.067476 6.032203 6.075729 7.344309 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929678 13.252102 13.650155 12.783018 11.407892 33 H 11.075736 12.195941 12.177825 11.026696 9.779165 34 H 6.969127 8.247121 8.713357 8.012057 6.689562 35 H 8.171667 9.030410 8.948849 7.984157 7.003297 36 H 6.264244 7.322203 7.297139 6.197575 4.909175 37 H 2.913293 4.249066 5.290680 5.314699 4.315547 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628214 9.735042 9.742244 8.635590 7.371077 43 H 8.468418 9.671507 9.894836 8.958967 7.647877 31 32 33 34 35 31 C 0.000000 32 H 15.061733 0.000000 33 H 13.464782 4.164851 0.000000 34 H 10.104903 5.615488 6.075248 0.000000 35 H 10.069689 8.092419 6.992954 4.187330 0.000000 36 H 8.611040 6.910829 4.891508 3.968929 5.151663 37 H 6.630390 9.733336 9.761093 5.043109 7.621787 38 H 4.579741 11.774687 11.296368 6.846417 8.506000 39 H 2.672691 14.056943 13.177976 9.017510 9.920846 40 H 2.673503 13.263416 11.200771 8.633037 8.174129 41 H 4.595034 10.788729 8.889306 6.303680 6.364986 42 H 11.044048 5.197640 2.576498 4.785608 6.232285 43 H 11.248729 4.794997 3.549547 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628214 2.245095 0.000000 39 H 8.326088 4.696559 2.451927 0.000000 40 H 6.506362 6.336503 4.950084 4.296197 0.000000 41 H 4.090012 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481376 8.878845 10.711914 8.882082 43 H 3.188512 6.905885 8.533013 10.555682 9.373335 41 42 43 41 H 0.000000 42 H 6.532796 0.000000 43 H 6.992938 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193389 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027272891 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000004 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1926 36. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3317 1218. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001118 0.000000183 -0.000000319 2 9 0.000000722 0.000002013 -0.000000341 3 9 0.000001383 -0.000000241 0.000000409 4 8 -0.000000628 0.000000114 -0.000000332 5 1 -0.000000498 -0.000000130 -0.000000084 6 7 0.000000530 -0.000000477 0.000000451 7 7 0.000000038 -0.000000323 0.000000066 8 7 0.000000441 -0.000000595 0.000000474 9 7 -0.000000201 -0.000000144 0.000000051 10 7 -0.000000446 -0.000000014 0.000000220 11 6 0.000000147 -0.000000578 -0.000000029 12 6 0.000000678 -0.000000491 0.000000615 13 6 0.000000144 -0.000000816 0.000000225 14 6 -0.000000049 -0.000000377 0.000000132 15 6 0.000000746 -0.000000095 0.000000018 16 6 0.000000097 0.000000890 -0.000000361 17 6 0.000000577 0.000001486 -0.000000143 18 6 0.000001307 0.000001188 0.000000209 19 6 0.000001124 0.000000858 0.000000466 20 6 0.000001286 0.000000116 0.000000324 21 6 0.000000209 -0.000000172 0.000000107 22 6 -0.000000338 -0.000000097 -0.000000175 23 6 -0.000001251 0.000000127 -0.000000459 24 6 -0.000000700 -0.000000087 -0.000000262 25 6 -0.000000654 -0.000000097 -0.000000221 26 6 -0.000001152 0.000000107 -0.000000370 27 6 -0.000001072 0.000000094 -0.000000427 28 6 -0.000000461 -0.000000046 -0.000000192 29 6 0.000000011 -0.000000344 0.000000088 30 6 -0.000000052 -0.000000119 0.000000119 31 6 -0.000000333 -0.000000399 -0.000000445 32 1 -0.000000022 -0.000000053 -0.000000023 33 1 0.000001144 -0.000000921 0.000000707 34 1 -0.000000143 0.000000831 -0.000000373 35 1 0.000001665 0.000001485 0.000000058 36 1 0.000000411 -0.000000618 0.000000351 37 1 -0.000001604 0.000000333 -0.000000657 38 1 -0.000001577 0.000000270 -0.000000626 39 1 -0.000001432 0.000000199 -0.000000585 40 1 0.000000440 -0.000000428 0.000000274 41 1 0.000000301 -0.000000367 0.000000236 42 1 0.000000591 -0.000001083 0.000000538 43 1 -0.000000261 -0.000001184 0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002013 RMS 0.000000641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000122 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 29 30 33 88 104 106 124 DE= 4.23D-11 DEPred=-3.36D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00051 0.00138 0.00228 0.00317 0.00753 Eigenvalues --- 0.01029 0.01240 0.01538 0.01637 0.01830 Eigenvalues --- 0.01861 0.01985 0.01998 0.02026 0.02073 Eigenvalues --- 0.02118 0.02164 0.02171 0.02185 0.02209 Eigenvalues --- 0.02219 0.02234 0.02269 0.02313 0.02372 Eigenvalues --- 0.02449 0.02520 0.02566 0.02598 0.02721 Eigenvalues --- 0.03071 0.03545 0.03782 0.04778 0.05532 Eigenvalues --- 0.05646 0.05840 0.06397 0.06713 0.07549 Eigenvalues --- 0.07703 0.08457 0.09192 0.10099 0.11668 Eigenvalues --- 0.12726 0.13171 0.15201 0.15718 0.15840 Eigenvalues --- 0.15894 0.15949 0.15999 0.16015 0.16072 Eigenvalues --- 0.16342 0.17569 0.18895 0.20311 0.20975 Eigenvalues --- 0.21976 0.22270 0.22361 0.22840 0.23385 Eigenvalues --- 0.23896 0.24045 0.24307 0.24518 0.24866 Eigenvalues --- 0.24968 0.25824 0.25925 0.26452 0.28364 Eigenvalues --- 0.28884 0.29678 0.31004 0.31659 0.32355 Eigenvalues --- 0.33093 0.33889 0.34456 0.34579 0.35002 Eigenvalues --- 0.35246 0.35260 0.35381 0.35422 0.35478 Eigenvalues --- 0.35486 0.35608 0.35654 0.35862 0.35941 Eigenvalues --- 0.36067 0.36231 0.36628 0.39415 0.42145 Eigenvalues --- 0.42687 0.42832 0.44827 0.46164 0.46235 Eigenvalues --- 0.47007 0.48006 0.48550 0.48782 0.49362 Eigenvalues --- 0.50982 0.51543 0.51759 0.52584 0.53904 Eigenvalues --- 0.54719 0.55771 0.58694 0.59691 0.62635 Eigenvalues --- 0.64656 0.68346 1.19736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.59039736D-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: 0.17023 0.82977 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 -0.00000 0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 -0.00000 0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 -0.00000 0.00001 0.00000 2.95327 R22 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79901 0.00000 0.00000 -0.00000 -0.00000 2.79901 R24 2.78017 0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98243 R26 2.53943 -0.00000 -0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 -0.00000 2.73768 R29 2.54350 -0.00000 -0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 0.00000 -0.00000 2.05676 R31 2.51455 0.00000 -0.00000 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-0.00001 -0.00001 0.00181 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 -0.00000 -0.00001 -0.00001 -3.13983 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 -0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 -0.00000 0.00000 0.00000 -0.00058 D98 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D99 3.13994 0.00000 0.00000 0.00000 0.00001 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14149 D107 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.157297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704804 5.287712 7.303595 2 9 0 -1.133228 7.890904 3.766079 3 9 0 3.822579 9.715669 3.919607 4 8 0 3.136775 5.682800 4.877097 5 1 0 3.383863 5.430000 3.961547 6 7 0 5.344234 7.383690 0.976049 7 7 0 4.519334 5.987270 2.532669 8 7 0 5.005888 7.108945 3.116853 9 7 0 2.010124 7.549713 8.469480 10 7 0 -0.422582 9.362519 15.450291 11 6 0 4.742451 6.202953 1.250439 12 6 0 5.487699 7.927087 2.170927 13 6 0 4.928921 7.269573 4.559370 14 6 0 3.522455 6.995636 5.054917 15 6 0 2.376001 8.048010 4.911732 16 6 0 1.037591 7.525800 4.551412 17 6 0 0.081568 8.356550 4.102306 18 6 0 0.274774 9.788445 4.207850 19 6 0 1.550862 10.215975 4.186914 20 6 0 2.585935 9.400612 4.372439 21 6 0 3.025126 7.624242 6.286464 22 6 0 2.275300 6.935010 7.356410 23 6 0 1.066986 5.490197 8.883096 24 6 0 1.322291 6.746506 9.352214 25 6 0 0.939918 7.292740 10.667438 26 6 0 0.257094 6.517409 11.611074 27 6 0 -0.095515 7.044569 12.840461 28 6 0 0.233025 8.368265 13.148875 29 6 0 0.915288 9.152606 12.215230 30 6 0 1.262916 8.615100 10.987793 31 6 0 -0.129846 8.918738 14.422303 32 1 0 4.461228 5.483692 0.494701 33 1 0 5.921462 8.890525 2.393963 34 1 0 0.833435 6.470105 4.665987 35 1 0 -0.580750 10.406685 4.473275 36 1 0 3.628597 8.430207 6.690204 37 1 0 0.550511 4.677659 9.371319 38 1 0 -0.004291 5.489175 11.389755 39 1 0 -0.624286 6.436094 13.564817 40 1 0 1.169670 10.178639 12.454685 41 1 0 1.791221 9.216175 10.258727 42 1 0 5.264829 8.271458 4.807248 43 1 0 5.590740 6.540337 5.033389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229249 0.000000 3 F 5.961808 5.283310 0.000000 4 O 2.845088 4.933863 4.201327 0.000000 5 H 3.742829 5.147656 4.308270 0.981423 0.000000 6 N 7.594498 7.071000 4.051925 4.794171 4.071014 7 N 5.583252 6.090696 4.038567 2.738707 1.908282 8 N 5.634080 6.222676 2.973154 2.936994 2.482605 9 N 2.563037 5.667367 5.355156 4.202371 5.167378 10 N 9.354062 11.797944 12.292386 11.747416 12.725759 11 C 6.834154 6.610690 4.506640 4.000176 3.129429 12 C 6.900788 6.810470 3.004919 4.229306 3.723962 13 C 4.674770 6.145324 2.759833 2.414661 2.475606 14 C 3.358186 4.913043 2.962699 1.379821 1.914648 15 C 3.713591 3.694847 2.420328 2.484793 2.961860 16 C 3.609532 2.337199 3.598731 2.812347 3.200830 17 C 4.722384 1.343727 3.984438 4.133223 4.414709 18 C 5.646700 2.403808 3.560239 5.049283 5.359397 19 C 5.833110 3.575947 2.341464 4.851922 5.129935 20 C 5.126794 4.059441 1.354107 3.792128 4.070783 21 C 2.870049 4.869841 3.257607 2.401662 3.216928 22 C 1.744089 5.042050 4.683775 2.908120 3.875443 23 C 1.715412 6.065328 7.077014 4.513220 5.439962 24 C 2.543862 6.208391 6.676869 4.944744 5.919675 25 C 3.990067 7.230802 7.727454 6.398917 7.376425 26 C 4.707695 8.084765 9.060916 7.371267 8.335130 27 C 6.081496 9.172652 10.102864 8.701568 9.672022 28 C 6.769287 9.493754 9.993987 9.168740 10.147323 29 C 6.299595 8.785013 8.808333 8.415625 9.384824 30 C 4.983984 7.643240 7.597524 7.032094 8.000713 31 C 8.199165 10.752596 11.250039 10.594955 11.573455 32 H 7.348286 6.913358 5.481559 4.582490 3.630788 33 H 7.407088 7.256072 2.722823 4.920360 4.568584 34 H 3.018992 2.587715 4.475014 2.443315 2.843015 35 H 6.279997 2.671051 4.491476 6.024795 6.383370 36 H 3.735305 5.613941 3.060433 3.328287 4.062844 37 H 2.445412 6.676724 8.112283 5.281770 6.153010 38 H 4.433768 8.072375 9.397409 7.233153 8.164640 39 H 6.778373 9.919211 11.115767 9.496816 10.454677 40 H 7.123290 9.275178 8.949850 9.027841 9.979258 41 H 4.916615 7.243150 6.675354 6.577020 7.518384 42 H 5.273355 6.493380 2.225699 3.351812 3.511001 43 H 4.671553 6.974371 3.801268 2.604178 2.692954 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203375 6.631975 6.149756 0.000000 10 N 15.705909 14.236566 13.662378 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835428 15.436846 12 C 1.320452 2.198062 1.340252 7.204701 14.605937 13 C 3.609113 2.433019 1.453472 4.887414 12.313861 14 C 4.484041 2.893493 2.443257 3.775366 11.367905 15 C 4.974065 3.807948 3.319599 3.611057 10.982769 16 C 5.599160 4.308705 4.240178 4.037034 11.148596 17 C 6.198031 5.269822 5.174607 4.841748 11.403635 18 C 6.475091 5.938977 5.545578 5.117113 11.272098 19 C 5.720241 5.424970 4.768214 5.065594 11.466757 20 C 4.817847 4.332862 3.561517 4.532453 11.479173 21 C 5.799709 4.359279 3.772981 2.408598 9.944045 22 C 7.094270 5.403923 5.045811 1.298885 8.870303 23 C 9.187032 7.245255 7.168323 2.302650 7.767994 24 C 9.313547 7.569922 7.251205 1.377489 6.861097 25 C 10.645623 8.982814 8.577717 2.458129 5.386656 26 C 11.820879 10.043166 9.749500 3.742777 4.826613 27 C 13.056421 11.343073 10.980757 4.877947 3.505863 28 C 13.239015 11.693819 11.180678 5.071966 2.591308 29 C 12.209169 10.805577 10.182830 4.218835 3.507076 30 C 10.881569 9.433922 8.844775 2.834655 4.828398 31 C 14.598756 13.098541 12.548479 6.472233 1.157322 32 H 2.149742 2.100067 3.132696 8.594967 16.203906 33 H 2.148074 3.227087 2.129524 7.349030 14.523683 34 H 5.898948 4.286027 4.496365 4.125131 11.235873 35 H 7.514953 7.021968 6.627631 5.553789 11.027701 36 H 6.057241 4.903718 4.051111 2.561356 9.696410 37 H 10.039070 8.014598 8.054805 3.345516 7.736196 38 H 11.859223 9.957874 9.806450 4.102645 5.627230 39 H 13.964177 12.180581 11.887453 5.843177 3.487070 40 H 12.529876 11.279815 10.551525 4.847625 3.489266 41 H 10.106929 8.806838 8.110541 2.454876 5.645766 42 H 3.933512 3.308623 2.067830 4.952369 12.116576 43 H 4.151387 2.776220 2.082902 5.064225 12.354618 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073179 3.612089 1.516165 0.000000 15 C 4.733856 4.148410 2.692123 1.562802 0.000000 16 C 5.135401 5.062728 3.899765 2.590201 1.481174 17 C 5.873241 5.756815 4.988713 3.820898 2.452507 18 C 6.446873 5.898161 5.303712 4.366318 2.817750 19 C 5.908762 4.980151 4.497920 3.874428 2.430285 20 C 4.962104 3.929144 3.172673 2.669599 1.471204 21 C 5.507342 4.805583 2.594818 1.469418 1.578236 22 C 6.626132 6.180046 3.870022 2.618386 2.688003 23 C 8.501442 8.398474 6.064267 4.790682 4.901802 24 C 8.810885 8.385421 6.021024 4.834206 4.745745 25 C 10.214048 9.657920 7.295285 6.185319 5.980044 26 C 11.294249 10.884062 8.492246 7.339924 7.191223 27 C 12.587409 12.074357 9.688759 8.585267 8.365407 28 C 12.907218 12.178735 9.850795 8.844016 8.517360 29 C 11.982248 11.103912 8.846878 7.919591 7.529601 30 C 10.617989 9.800984 7.521613 6.551885 6.203150 31 C 14.304292 13.514304 11.206619 10.236481 9.873621 32 H 1.080538 3.135850 4.464263 4.895185 5.516708 33 H 3.149724 1.079865 2.881252 4.052964 4.429366 34 H 5.197860 5.478166 4.174149 2.767359 2.220290 35 H 7.509628 6.948043 6.340770 5.367482 3.807620 36 H 5.982673 4.912562 2.752883 2.177941 2.208627 37 H 9.265397 9.315592 7.003095 5.730340 5.880442 38 H 11.218145 11.004189 8.611652 7.405237 7.360585 39 H 13.435033 13.015382 10.612769 9.482982 9.299240 40 H 12.413942 11.378512 9.215781 8.391881 7.930381 41 H 9.946785 8.985445 6.790957 5.916723 5.504265 42 H 4.147588 2.668043 1.085381 2.173690 2.899340 43 H 3.891547 3.182355 1.092924 2.117915 3.552805 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448720 0.000000 19 C 2.762851 2.371380 1.345965 0.000000 20 C 2.438098 2.726700 2.349248 1.330643 0.000000 21 C 2.640149 3.737827 4.070484 3.646729 2.647993 22 C 3.122334 4.174018 4.696554 4.619009 3.883268 23 C 4.786233 5.660652 6.400036 6.679913 6.159917 24 C 4.871965 5.629668 6.067550 6.226538 5.782666 25 C 6.121244 6.705924 6.956812 7.135527 6.839555 26 C 7.173900 7.732712 8.093683 8.394722 8.132293 27 C 8.379967 8.837873 9.065756 9.362278 9.189587 28 C 8.676026 9.047844 9.053208 9.244861 9.144821 29 C 7.835531 8.194408 8.058081 8.123334 8.022589 30 C 6.531794 6.990877 6.951315 6.992686 6.791930 31 C 10.036815 10.337460 10.259393 10.453267 10.421489 32 H 5.687566 6.359996 7.060083 6.670620 5.822013 33 H 5.510831 6.108021 5.998460 4.906489 3.911559 34 H 1.081342 2.107538 3.396082 3.843924 3.427141 35 H 3.305243 2.186170 1.088390 2.159200 3.324191 36 H 3.479324 4.391362 4.388054 3.711120 2.720453 37 H 5.619667 6.443341 7.270321 7.651908 7.172031 38 H 7.210845 7.831738 8.375043 8.754544 8.441050 39 H 9.229883 9.681192 9.979949 10.342331 10.178098 40 H 8.337668 8.617784 8.304419 8.276637 8.242198 41 H 5.999897 6.446967 6.264201 6.158270 5.942556 42 H 4.300117 5.231671 5.249874 4.237866 2.939476 43 H 4.683440 5.875077 6.284203 5.526974 4.200819 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269806 2.795349 29 C 6.475923 5.511397 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339468 7.346268 9.049094 9.481727 10.915900 33 H 5.014359 6.460992 8.788459 8.611994 9.788723 34 H 2.959981 3.087635 4.335755 4.719756 6.058505 35 H 4.902243 5.340601 6.806866 6.389250 7.097658 36 H 1.084787 2.123878 4.473733 3.903869 4.933682 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307096 4.853333 2.725981 2.737202 2.160120 39 H 8.228264 6.870286 5.066915 4.650972 3.402260 40 H 6.929257 6.142959 5.894767 4.629056 3.402271 41 H 4.453723 3.723102 4.037300 2.672251 2.142747 42 H 2.761021 4.149892 6.478413 6.206915 7.348781 43 H 3.054083 4.067473 6.032196 6.075723 7.344302 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929671 13.252096 13.650149 12.783013 11.407887 33 H 11.075734 12.195938 12.177816 11.026683 9.779152 34 H 6.969120 8.247120 8.713374 8.012089 6.689595 35 H 8.171697 9.030453 8.948934 7.984279 7.003415 36 H 6.264247 7.322204 7.297135 6.197565 4.909165 37 H 2.913293 4.249066 5.290680 5.314701 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386107 3.865358 3.391147 2.144575 1.082559 42 H 8.628218 9.735043 9.742236 8.635573 7.371061 43 H 8.468426 9.671511 9.894824 8.958942 7.647851 31 32 33 34 35 31 C 0.000000 32 H 15.061726 0.000000 33 H 13.464772 4.164852 0.000000 34 H 10.104920 5.615471 6.075240 0.000000 35 H 10.069780 8.092370 6.992927 4.187329 0.000000 36 H 8.611034 6.910824 4.891504 3.968928 5.151684 37 H 6.630390 9.733331 9.761089 5.043120 7.621833 38 H 4.579740 11.774680 11.296371 6.846390 8.505993 39 H 2.672690 14.056936 13.177975 9.017498 9.920868 40 H 2.673502 13.263411 11.200754 8.633081 8.174281 41 H 4.595034 10.788724 8.889289 6.303729 6.365141 42 H 11.044038 5.197641 2.576501 4.785612 6.232297 43 H 11.248715 4.794996 3.549554 4.771988 7.304086 36 37 38 39 40 36 H 0.000000 37 H 5.544782 0.000000 38 H 6.628222 2.245094 0.000000 39 H 8.326091 4.696559 2.451927 0.000000 40 H 6.506349 6.336504 4.950084 4.296197 0.000000 41 H 4.089994 4.788004 4.288778 4.949116 2.476871 42 H 2.499596 7.481372 8.878858 10.711921 8.882058 43 H 3.188518 6.905875 8.533036 10.555694 9.373298 41 42 43 41 H 0.000000 42 H 6.532769 0.000000 43 H 6.992897 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193383 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8023362681 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000034 -0.000024 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2301 1638. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3317 1218. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 4 cycles NFock= 4 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 -0.000001102 0.000000235 -0.000000479 2 9 0.000000592 0.000001994 -0.000000409 3 9 0.000001206 -0.000000250 0.000000525 4 8 -0.000000617 -0.000000087 0.000000373 5 1 -0.000000501 -0.000000167 -0.000000474 6 7 0.000000726 -0.000000473 0.000000391 7 7 0.000000091 -0.000000308 -0.000000086 8 7 -0.000000050 -0.000000594 0.000000183 9 7 -0.000000169 -0.000000303 -0.000000112 10 7 -0.000000180 -0.000000494 -0.000000746 11 6 0.000000046 -0.000000293 0.000000263 12 6 0.000000949 -0.000000819 0.000000630 13 6 0.000000406 -0.000000906 0.000000439 14 6 -0.000000366 -0.000000498 -0.000000012 15 6 0.000000867 0.000000348 -0.000000291 16 6 0.000000153 0.000000767 -0.000000114 17 6 0.000000593 0.000001365 -0.000000022 18 6 0.000001315 0.000001126 -0.000000021 19 6 0.000001599 0.000000623 0.000000503 20 6 0.000001156 0.000000344 0.000000220 21 6 0.000000231 -0.000000317 0.000000421 22 6 -0.000000392 0.000000048 -0.000000088 23 6 -0.000001178 0.000000131 -0.000000377 24 6 -0.000000766 -0.000000020 -0.000000262 25 6 -0.000000698 -0.000000093 -0.000000189 26 6 -0.000001044 0.000000125 -0.000000360 27 6 -0.000000994 -0.000000055 -0.000000576 28 6 -0.000000487 -0.000000160 -0.000000186 29 6 0.000000035 -0.000000322 -0.000000112 30 6 -0.000000144 -0.000000130 0.000000037 31 6 -0.000000659 0.000000281 0.000000778 32 1 -0.000000033 0.000000007 -0.000000059 33 1 0.000001120 -0.000000894 0.000000628 34 1 -0.000000151 0.000000911 -0.000000377 35 1 0.000001516 0.000001650 0.000000098 36 1 0.000000436 -0.000000618 0.000000297 37 1 -0.000001636 0.000000328 -0.000000652 38 1 -0.000001496 0.000000228 -0.000000601 39 1 -0.000001428 0.000000166 -0.000000522 40 1 0.000000407 -0.000000361 0.000000283 41 1 0.000000268 -0.000000344 0.000000234 42 1 0.000000521 -0.000001025 0.000000500 43 1 -0.000000141 -0.000001145 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001994 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 0.000000764 RMS 0.000000087 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 29 33 104 106 125 DE= 1.82D-12 DEPred=-3.16D-11 R=-5.76D-02 Trust test=-5.76D-02 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00083 0.00172 0.00278 0.00375 0.00731 Eigenvalues --- 0.01029 0.01265 0.01533 0.01639 0.01829 Eigenvalues --- 0.01867 0.01971 0.01997 0.02020 0.02057 Eigenvalues --- 0.02118 0.02165 0.02172 0.02192 0.02207 Eigenvalues --- 0.02221 0.02234 0.02268 0.02312 0.02386 Eigenvalues --- 0.02448 0.02523 0.02566 0.02601 0.02739 Eigenvalues --- 0.03152 0.03625 0.03797 0.04773 0.05491 Eigenvalues --- 0.05642 0.05845 0.06396 0.06715 0.07518 Eigenvalues --- 0.07743 0.08429 0.09189 0.10063 0.11579 Eigenvalues --- 0.12856 0.13309 0.15200 0.15701 0.15820 Eigenvalues --- 0.15897 0.15944 0.15999 0.16013 0.16065 Eigenvalues --- 0.16336 0.17509 0.19031 0.20300 0.20943 Eigenvalues --- 0.21931 0.22257 0.22322 0.22789 0.23424 Eigenvalues --- 0.23775 0.24001 0.24267 0.24461 0.24842 Eigenvalues --- 0.24970 0.25615 0.25879 0.26289 0.28145 Eigenvalues --- 0.28894 0.29651 0.30454 0.31647 0.32375 Eigenvalues --- 0.33082 0.33704 0.34253 0.34547 0.35010 Eigenvalues --- 0.35154 0.35261 0.35392 0.35428 0.35476 Eigenvalues --- 0.35487 0.35614 0.35635 0.35860 0.35944 Eigenvalues --- 0.36064 0.36207 0.36457 0.39334 0.41681 Eigenvalues --- 0.42214 0.42727 0.43842 0.46082 0.46235 Eigenvalues --- 0.46875 0.47789 0.48353 0.48850 0.49135 Eigenvalues --- 0.50771 0.51473 0.51548 0.52545 0.53807 Eigenvalues --- 0.54762 0.55664 0.58466 0.59694 0.60384 Eigenvalues --- 0.64715 0.68443 1.18959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-8.00086823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69930 0.30070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 -0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 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0.00000 0.00000 0.00000 0.00000 0.00068 D92 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D93 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D94 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D96 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D99 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.795467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704782 5.287720 7.303574 2 9 0 -1.133256 7.890928 3.766160 3 9 0 3.822551 9.715667 3.919542 4 8 0 3.136785 5.682796 4.877093 5 1 0 3.383879 5.429991 3.961546 6 7 0 5.344259 7.383664 0.976043 7 7 0 4.519370 5.987249 2.532672 8 7 0 5.005897 7.108940 3.116846 9 7 0 2.010130 7.549712 8.469471 10 7 0 -0.422585 9.362519 15.450279 11 6 0 4.742494 6.202920 1.250441 12 6 0 5.487705 7.927077 2.170915 13 6 0 4.928923 7.269582 4.559362 14 6 0 3.522459 6.995634 5.054907 15 6 0 2.376008 8.048004 4.911719 16 6 0 1.037587 7.525801 4.551417 17 6 0 0.081550 8.356563 4.102366 18 6 0 0.274761 9.788456 4.207943 19 6 0 1.550850 10.215979 4.186971 20 6 0 2.585930 9.400612 4.372435 21 6 0 3.025131 7.624241 6.286456 22 6 0 2.275300 6.935011 7.356399 23 6 0 1.066964 5.490206 8.883076 24 6 0 1.322285 6.746509 9.352200 25 6 0 0.939914 7.292742 10.667426 26 6 0 0.257097 6.517409 11.611064 27 6 0 -0.095513 7.044569 12.840451 28 6 0 0.233022 8.368267 13.148863 29 6 0 0.915281 9.152609 12.215216 30 6 0 1.262908 8.615104 10.987778 31 6 0 -0.129849 8.918740 14.422291 32 1 0 4.461291 5.483645 0.494709 33 1 0 5.921446 8.890527 2.393942 34 1 0 0.833439 6.470101 4.665965 35 1 0 -0.580750 10.406693 4.473418 36 1 0 3.628601 8.430206 6.690197 37 1 0 0.550476 4.677672 9.371292 38 1 0 -0.004282 5.489172 11.389747 39 1 0 -0.624279 6.436093 13.564808 40 1 0 1.169660 10.178643 12.454669 41 1 0 1.791210 9.216180 10.258711 42 1 0 5.264813 8.271477 4.807227 43 1 0 5.590755 6.540365 5.033392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229191 0.000000 3 F 5.961823 5.283296 0.000000 4 O 2.845088 4.933890 4.201337 0.000000 5 H 3.742827 5.147707 4.308273 0.981423 0.000000 6 N 7.594500 7.071087 4.051916 4.794173 4.071015 7 N 5.583256 6.090785 4.038572 2.738712 1.908287 8 N 5.634083 6.222725 2.973156 2.936994 2.482606 9 N 2.563037 5.667313 5.355193 4.202370 5.167378 10 N 9.354062 11.797850 12.292428 11.747414 12.725758 11 C 6.834156 6.610798 4.506638 4.000179 3.129432 12 C 6.900790 6.810523 3.004910 4.229305 3.723961 13 C 4.674780 6.145344 2.759848 2.414665 2.475610 14 C 3.358187 4.913053 2.962716 1.379822 1.914649 15 C 3.713581 3.694849 2.420331 2.484792 2.961862 16 C 3.609504 2.337200 3.598723 2.812359 3.200852 17 C 4.722331 1.343727 3.984429 4.133243 4.414751 18 C 5.646638 2.403809 3.560237 5.049296 5.359435 19 C 5.833064 3.575943 2.341465 4.851928 5.129960 20 C 5.126780 4.059440 1.354106 3.792134 4.070797 21 C 2.870049 4.869825 3.257640 2.401662 3.216930 22 C 1.744089 5.042007 4.683804 2.908119 3.875443 23 C 1.715412 6.065250 7.077037 4.513219 5.439961 24 C 2.543863 6.208318 6.676901 4.944742 5.919674 25 C 3.990067 7.230721 7.727489 6.398916 7.376424 26 C 4.707696 8.084686 9.060951 7.371265 8.335128 27 C 6.081496 9.172567 10.102901 8.701566 9.672021 28 C 6.769287 9.493665 9.994027 9.168739 10.147322 29 C 6.299595 8.784923 8.808374 8.415624 9.384824 30 C 4.983984 7.643154 7.597564 7.032092 8.000713 31 C 8.199166 10.752505 11.250080 10.594954 11.573454 32 H 7.348290 6.913491 5.481558 4.582495 3.630792 33 H 7.407088 7.256101 2.722806 4.920358 4.568582 34 H 3.018981 2.587718 4.475002 2.443323 2.843023 35 H 6.279914 2.671058 4.491476 6.024801 6.383405 36 H 3.735308 5.613919 3.060483 3.328287 4.062846 37 H 2.445412 6.676636 8.112302 5.281770 6.153008 38 H 4.433768 8.072304 9.397440 7.233150 8.164638 39 H 6.778373 9.919128 11.115803 9.496813 10.454675 40 H 7.123290 9.275088 8.949892 9.027839 9.979259 41 H 4.916615 7.243066 6.675395 6.577020 7.518385 42 H 5.273364 6.493375 2.225711 3.351814 3.511002 43 H 4.671577 6.974397 3.801283 2.604194 2.692970 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355049 0.000000 9 N 8.203382 6.631981 6.149756 0.000000 10 N 15.705919 14.236571 13.662379 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835436 15.436855 12 C 1.320452 2.198062 1.340251 7.204703 14.605942 13 C 3.609113 2.433020 1.453472 4.887411 12.313858 14 C 4.484045 2.893500 2.443257 3.775366 11.367906 15 C 4.974074 3.807963 3.319598 3.611061 10.982774 16 C 5.599190 4.308745 4.240194 4.037024 11.148580 17 C 6.198107 5.269899 5.174650 4.841698 11.403562 18 C 6.475184 5.939058 5.545624 5.117041 11.271994 19 C 5.720317 5.425032 4.768250 5.065543 11.466688 20 C 4.817877 4.332893 3.561531 4.532448 11.479166 21 C 5.799717 4.359287 3.772982 2.408597 9.944044 22 C 7.094276 5.403929 5.045812 1.298885 8.870303 23 C 9.187035 7.245259 7.168326 2.302649 7.767994 24 C 9.313552 7.569927 7.251206 1.377489 6.861097 25 C 10.645630 8.982819 8.577718 2.458129 5.386656 26 C 11.820884 10.043169 9.749500 3.742776 4.826613 27 C 13.056427 11.343076 10.980757 4.877946 3.505862 28 C 13.239023 11.693825 11.180680 5.071967 2.591308 29 C 12.209178 10.805583 10.182831 4.218836 3.507076 30 C 10.881577 9.433928 8.844776 2.834655 4.828398 31 C 14.598765 13.098547 12.548480 6.472234 1.157321 32 H 2.149741 2.100067 3.132695 8.594979 16.203919 33 H 2.148073 3.227087 2.129525 7.349030 14.523686 34 H 5.898951 4.286044 4.496364 4.125146 11.235885 35 H 7.515056 7.022051 6.627675 5.553687 11.027547 36 H 6.057251 4.903726 4.051114 2.561355 9.696409 37 H 10.039072 8.014601 8.054808 3.345516 7.736195 38 H 11.859226 9.957876 9.806448 4.102644 5.627229 39 H 13.964182 12.180584 11.887452 5.843177 3.487069 40 H 12.529886 11.279821 10.551527 4.847625 3.489267 41 H 10.106939 8.806846 8.110543 2.454877 5.645767 42 H 3.933510 3.308623 2.067829 4.952367 12.116577 43 H 4.151385 2.776221 2.082903 5.064218 12.354609 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539530 0.000000 14 C 4.073186 3.612089 1.516165 0.000000 15 C 4.733872 4.148408 2.692113 1.562797 0.000000 16 C 5.135444 5.062742 3.899770 2.590206 1.481177 17 C 5.873334 5.756863 4.988727 3.820905 2.452508 18 C 6.446977 5.898219 5.303720 4.366319 2.817749 19 C 5.908844 4.980199 4.497922 3.874425 2.430279 20 C 4.962141 3.929159 3.172672 2.669602 1.471205 21 C 5.507352 4.805586 2.594814 1.469419 1.578239 22 C 6.626139 6.180047 3.870023 2.618386 2.688002 23 C 8.501446 8.398475 6.064273 4.790683 4.901796 24 C 8.810891 8.385423 6.021025 4.834207 4.745744 25 C 10.214055 9.657923 7.295285 6.185319 5.980045 26 C 11.294255 10.884063 8.492245 7.339924 7.191226 27 C 12.587415 12.074359 9.688758 8.585267 8.365410 28 C 12.907226 12.178739 9.850793 8.844017 8.517364 29 C 11.982258 11.103917 8.846876 7.919592 7.529604 30 C 10.617998 9.800988 7.521611 6.551886 6.203151 31 C 14.304301 13.514308 11.206618 10.236483 9.873626 32 H 1.080538 3.135849 4.464264 4.895194 5.516731 33 H 3.149723 1.079865 2.881251 4.052961 4.429354 34 H 5.197874 5.478161 4.174150 2.767362 2.220292 35 H 7.509741 6.948104 6.340768 5.367473 3.807615 36 H 5.982684 4.912567 2.752879 2.177943 2.208631 37 H 9.265398 9.315594 7.003104 5.730341 5.880433 38 H 11.218148 11.004189 8.611651 7.405237 7.360588 39 H 13.435039 13.015383 10.612768 9.482982 9.299244 40 H 12.413953 11.378518 9.215779 8.391882 7.930384 41 H 9.946795 8.985450 6.790955 5.916724 5.504266 42 H 4.147586 2.668039 1.085381 2.173687 2.899320 43 H 3.891546 3.182352 1.092924 2.117919 3.552799 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412362 1.448722 0.000000 19 C 2.762846 2.371376 1.345963 0.000000 20 C 2.438097 2.726700 2.349251 1.330643 0.000000 21 C 2.640148 3.737809 4.070452 3.646703 2.647993 22 C 3.122321 4.173976 4.696496 4.618966 3.883262 23 C 4.786207 5.660586 6.399954 6.679855 6.159904 24 C 4.871946 5.629605 6.067465 6.226479 5.782657 25 C 6.121227 6.705857 6.956719 7.135464 6.839547 26 C 7.173885 7.732648 8.093594 8.394663 8.132286 27 C 8.379951 8.837806 9.065662 9.362214 9.189580 28 C 8.676010 9.047772 9.053106 9.244793 9.144813 29 C 7.835513 8.194335 8.057977 8.123263 8.022580 30 C 6.531776 6.990805 6.951213 6.992616 6.791920 31 C 10.036800 10.337388 10.259290 10.453198 10.421482 32 H 5.687620 6.360108 7.060208 6.670716 5.822058 33 H 5.510831 6.108045 5.998493 4.906515 3.911558 34 H 1.081342 2.107539 3.396084 3.843919 3.427139 35 H 3.305244 2.186173 1.088390 2.159199 3.324192 36 H 3.479322 4.391340 4.388015 3.711088 2.720455 37 H 5.619636 6.443269 7.270235 7.651847 7.172016 38 H 7.210832 7.831681 8.374964 8.754491 8.441045 39 H 9.229869 9.681127 9.979857 10.342270 10.178092 40 H 8.337650 8.617710 8.304312 8.276565 8.242188 41 H 5.999878 6.446896 6.264098 6.158197 5.942546 42 H 4.300106 5.231661 5.249856 4.237845 2.939457 43 H 4.683452 5.875093 6.284207 5.526970 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889853 2.424516 0.000000 24 C 3.615091 2.219683 1.365124 0.000000 25 C 4.863221 3.588053 2.539525 1.474584 0.000000 26 C 6.102339 4.727548 3.025385 2.507903 1.399226 27 C 7.282121 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269806 2.795350 29 C 6.475922 5.511396 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339482 7.346278 9.049099 9.481736 10.915910 33 H 5.014358 6.460991 8.788460 8.611995 9.788724 34 H 2.959991 3.087643 4.335753 4.719764 6.058516 35 H 4.902195 5.340521 6.806753 6.389131 7.097523 36 H 1.084787 2.123878 4.473735 3.903869 4.933681 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870286 5.066915 4.650972 3.402261 40 H 6.929257 6.142959 5.894766 4.629056 3.402271 41 H 4.453723 3.723102 4.037300 2.672252 2.142747 42 H 2.761015 4.149893 6.478421 6.206918 7.348782 43 H 3.054076 4.067475 6.032212 6.075725 7.344299 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408415 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929680 13.252105 13.650161 12.783026 11.407900 33 H 11.075734 12.195938 12.177818 11.026686 9.779154 34 H 6.969133 8.247133 8.713386 8.012100 6.689605 35 H 8.171567 9.030314 8.948784 7.984125 7.003267 36 H 6.264245 7.322202 7.297133 6.197564 4.909164 37 H 2.913294 4.249067 5.290681 5.314701 4.315548 38 H 1.083776 2.128879 3.382305 3.866233 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386107 3.865358 3.391148 2.144575 1.082559 42 H 8.628219 9.735044 9.742237 8.635573 7.371061 43 H 8.468424 9.671506 9.894817 8.958933 7.647844 31 32 33 34 35 31 C 0.000000 32 H 15.061739 0.000000 33 H 13.464775 4.164851 0.000000 34 H 10.104933 5.615495 6.075226 0.000000 35 H 10.069627 8.092509 6.992963 4.187333 0.000000 36 H 8.611033 6.910837 4.891507 3.968937 5.151625 37 H 6.630392 9.733334 9.761090 5.043112 7.621713 38 H 4.579741 11.774686 11.296370 6.846404 8.505876 39 H 2.672691 14.056944 13.177975 9.017512 9.920733 40 H 2.673502 13.263426 11.200757 8.633091 8.174125 41 H 4.595034 10.788739 8.889291 6.303736 6.364992 42 H 11.044039 5.197640 2.576497 4.785602 6.232269 43 H 11.248707 4.794996 3.549552 4.772002 7.304076 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628219 2.245095 0.000000 39 H 8.326089 4.696560 2.451927 0.000000 40 H 6.506348 6.336504 4.950084 4.296197 0.000000 41 H 4.089994 4.788004 4.288778 4.949116 2.476871 42 H 2.499592 7.481383 8.878860 10.711922 8.882057 43 H 3.188503 6.905897 8.533036 10.555690 9.373287 41 42 43 41 H 0.000000 42 H 6.532768 0.000000 43 H 6.992889 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193383 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027939255 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000029 0.000009 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1158 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3011 2924. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000000954 0.000000212 -0.000000252 2 9 0.000000684 0.000002017 -0.000000381 3 9 0.000001624 -0.000000237 0.000000556 4 8 -0.000000594 -0.000000124 -0.000000515 5 1 -0.000000560 -0.000000054 -0.000000016 6 7 0.000000640 -0.000000492 0.000000807 7 7 -0.000000419 -0.000000453 0.000000096 8 7 0.000000587 -0.000000611 0.000000508 9 7 -0.000000212 -0.000000091 -0.000000107 10 7 -0.000000673 0.000000422 0.000001119 11 6 0.000000243 -0.000000364 -0.000000150 12 6 0.000000806 -0.000000451 0.000000065 13 6 0.000000286 -0.000000738 0.000000187 14 6 0.000000077 -0.000000311 0.000000297 15 6 0.000000235 0.000000335 0.000000314 16 6 0.000000568 0.000000843 -0.000000105 17 6 0.000000459 0.000001157 -0.000000313 18 6 0.000001366 0.000001375 0.000000183 19 6 0.000001667 0.000000653 0.000000178 20 6 0.000000752 0.000000002 0.000000452 21 6 0.000000042 -0.000000174 -0.000000169 22 6 -0.000000305 -0.000000076 -0.000000146 23 6 -0.000001296 0.000000028 -0.000000420 24 6 -0.000000696 -0.000000116 -0.000000239 25 6 -0.000000656 -0.000000143 -0.000000224 26 6 -0.000001173 0.000000052 -0.000000318 27 6 -0.000001078 -0.000000071 -0.000000401 28 6 -0.000000392 0.000000016 -0.000000274 29 6 0.000000025 -0.000000275 -0.000000024 30 6 -0.000000046 0.000000003 0.000000158 31 6 -0.000000156 -0.000000875 -0.000001281 32 1 -0.000000123 -0.000000032 0.000000044 33 1 0.000001215 -0.000001052 0.000000776 34 1 -0.000000217 0.000000970 -0.000000269 35 1 0.000001485 0.000001534 -0.000000010 36 1 0.000000388 -0.000000697 0.000000354 37 1 -0.000001588 0.000000365 -0.000000632 38 1 -0.000001531 0.000000304 -0.000000596 39 1 -0.000001376 0.000000189 -0.000000564 40 1 0.000000387 -0.000000409 0.000000253 41 1 0.000000233 -0.000000373 0.000000243 42 1 0.000000682 -0.000001048 0.000000532 43 1 -0.000000404 -0.000001208 0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001368 RMS 0.000000127 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 29 30 33 73 88 104 106 126 DE= -1.36D-11 DEPred=-2.80D-11 R= 4.88D-01 Trust test= 4.88D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00109 0.00225 0.00293 0.00355 0.00786 Eigenvalues --- 0.01059 0.01302 0.01537 0.01648 0.01829 Eigenvalues --- 0.01869 0.01994 0.02000 0.02024 0.02098 Eigenvalues --- 0.02119 0.02166 0.02175 0.02194 0.02213 Eigenvalues --- 0.02227 0.02234 0.02269 0.02322 0.02409 Eigenvalues --- 0.02448 0.02524 0.02577 0.02598 0.02731 Eigenvalues --- 0.03146 0.03661 0.03850 0.04855 0.05524 Eigenvalues --- 0.05627 0.05856 0.06469 0.06718 0.07538 Eigenvalues --- 0.07775 0.08505 0.09160 0.09935 0.11575 Eigenvalues --- 0.13025 0.13564 0.15221 0.15693 0.15810 Eigenvalues --- 0.15911 0.15946 0.16000 0.16014 0.16063 Eigenvalues --- 0.16356 0.17503 0.19066 0.20332 0.21001 Eigenvalues --- 0.21938 0.22276 0.22388 0.22791 0.23440 Eigenvalues --- 0.23826 0.24029 0.24287 0.24488 0.24872 Eigenvalues --- 0.24983 0.25732 0.25902 0.26377 0.28235 Eigenvalues --- 0.29067 0.29675 0.30731 0.31712 0.32370 Eigenvalues --- 0.33093 0.33628 0.34337 0.34686 0.35029 Eigenvalues --- 0.35130 0.35294 0.35390 0.35426 0.35476 Eigenvalues --- 0.35496 0.35626 0.35653 0.35857 0.35962 Eigenvalues --- 0.36066 0.36239 0.36429 0.39346 0.42116 Eigenvalues --- 0.42437 0.42737 0.43934 0.46125 0.46222 Eigenvalues --- 0.46887 0.47766 0.48376 0.48885 0.49188 Eigenvalues --- 0.50898 0.51469 0.51563 0.52603 0.53899 Eigenvalues --- 0.54826 0.55745 0.58367 0.59698 0.59951 Eigenvalues --- 0.64820 0.68449 1.23433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.25904251D-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: 0.45140 0.42047 0.12813 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 0.00000 -0.00000 1.85462 R6 2.60749 0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 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-0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.768580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704801 5.287714 7.303586 2 9 0 -1.133242 7.890924 3.766132 3 9 0 3.822569 9.715667 3.919574 4 8 0 3.136779 5.682797 4.877094 5 1 0 3.383869 5.429995 3.961546 6 7 0 5.344241 7.383675 0.976042 7 7 0 4.519348 5.987258 2.532668 8 7 0 5.005890 7.108940 3.116846 9 7 0 2.010129 7.549712 8.469476 10 7 0 -0.422596 9.362520 15.450280 11 6 0 4.742466 6.202934 1.250437 12 6 0 5.487699 7.927079 2.170916 13 6 0 4.928924 7.269575 4.559363 14 6 0 3.522459 6.995634 5.054911 15 6 0 2.376008 8.048009 4.911728 16 6 0 1.037591 7.525804 4.551421 17 6 0 0.081561 8.356562 4.102345 18 6 0 0.274773 9.788456 4.207905 19 6 0 1.550862 10.215980 4.186948 20 6 0 2.585937 9.400613 4.372439 21 6 0 3.025134 7.624241 6.286461 22 6 0 2.275305 6.935010 7.356405 23 6 0 1.066981 5.490200 8.883087 24 6 0 1.322291 6.746507 9.352207 25 6 0 0.939916 7.292741 10.667431 26 6 0 0.257102 6.517406 11.611070 27 6 0 -0.095511 7.044566 12.840456 28 6 0 0.233017 8.368266 13.148865 29 6 0 0.915272 9.152611 12.215217 30 6 0 1.262903 8.615105 10.987781 31 6 0 -0.129857 8.918740 14.422293 32 1 0 4.461250 5.483667 0.494703 33 1 0 5.921452 8.890523 2.393947 34 1 0 0.833437 6.470107 4.665983 35 1 0 -0.580743 10.406696 4.473356 36 1 0 3.628608 8.430203 6.690201 37 1 0 0.550500 4.677664 9.371307 38 1 0 -0.004272 5.489168 11.389755 39 1 0 -0.624275 6.436088 13.564814 40 1 0 1.169645 10.178646 12.454669 41 1 0 1.791201 9.216183 10.258713 42 1 0 5.264825 8.271464 4.807234 43 1 0 5.590749 6.540347 5.033386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229223 0.000000 3 F 5.961816 5.283303 0.000000 4 O 2.845086 4.933877 4.201332 0.000000 5 H 3.742826 5.147683 4.308272 0.981423 0.000000 6 N 7.594497 7.071045 4.051920 4.794171 4.071014 7 N 5.583252 6.090743 4.038570 2.738709 1.908284 8 N 5.634079 6.222701 2.973154 2.936994 2.482605 9 N 2.563037 5.667332 5.355175 4.202370 5.167378 10 N 9.354062 11.797878 12.292409 11.747415 12.725759 11 C 6.834153 6.610746 4.506639 4.000177 3.129430 12 C 6.900788 6.810498 3.004914 4.229306 3.723961 13 C 4.674773 6.145335 2.759840 2.414663 2.475608 14 C 3.358185 4.913048 2.962708 1.379822 1.914649 15 C 3.713587 3.694848 2.420329 2.484793 2.961862 16 C 3.609519 2.337200 3.598727 2.812353 3.200842 17 C 4.722360 1.343727 3.984434 4.133233 4.414732 18 C 5.646672 2.403808 3.560238 5.049289 5.359417 19 C 5.833089 3.575945 2.341465 4.851925 5.129948 20 C 5.126789 4.059441 1.354107 3.792131 4.070790 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744089 5.042026 4.683790 2.908120 3.875443 23 C 1.715412 6.065286 7.077027 4.513218 5.439960 24 C 2.543862 6.208346 6.676886 4.944742 5.919673 25 C 3.990067 7.230749 7.727473 6.398916 7.376424 26 C 4.707695 8.084718 9.060935 7.371265 8.335128 27 C 6.081495 9.172599 10.102884 8.701566 9.672020 28 C 6.769286 9.493693 9.994008 9.168739 10.147322 29 C 6.299595 8.784947 8.808354 8.415625 9.384825 30 C 4.983984 7.643177 7.597544 7.032093 8.000713 31 C 8.199165 10.752532 11.250061 10.594954 11.573454 32 H 7.348286 6.913427 5.481558 4.582492 3.630789 33 H 7.407087 7.256087 2.722813 4.920359 4.568583 34 H 3.018986 2.587717 4.475008 2.443319 2.843021 35 H 6.279959 2.671053 4.491476 6.024798 6.383388 36 H 3.735306 5.613930 3.060460 3.328287 4.062845 37 H 2.445412 6.676677 8.112294 5.281769 6.153007 38 H 4.433767 8.072338 9.397426 7.233149 8.164637 39 H 6.778372 9.919162 11.115787 9.496813 10.454674 40 H 7.123290 9.275108 8.949872 9.027841 9.979260 41 H 4.916615 7.243086 6.675375 6.577022 7.518386 42 H 5.273358 6.493378 2.225705 3.351813 3.511001 43 H 4.671562 6.974384 3.801275 2.604186 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631978 6.149757 0.000000 10 N 15.705916 14.236569 13.662382 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204703 14.605943 13 C 3.609113 2.433019 1.453472 4.887415 12.313864 14 C 4.484043 2.893497 2.443257 3.775367 11.367906 15 C 4.974069 3.807955 3.319598 3.611058 10.982768 16 C 5.599176 4.308726 4.240187 4.037023 11.148578 17 C 6.198071 5.269862 5.174629 4.841716 11.403585 18 C 6.475138 5.939018 5.545600 5.117072 11.272034 19 C 5.720279 5.425001 4.768232 5.065565 11.466716 20 C 4.817862 4.332877 3.561524 4.532449 11.479167 21 C 5.799713 4.359283 3.772981 2.408598 9.944045 22 C 7.094273 5.403925 5.045812 1.298885 8.870303 23 C 9.187032 7.245256 7.168324 2.302650 7.767994 24 C 9.313549 7.569924 7.251206 1.377489 6.861097 25 C 10.645627 8.982817 8.577719 2.458129 5.386656 26 C 11.820881 10.043166 9.749500 3.742777 4.826613 27 C 13.056424 11.343074 10.980757 4.877947 3.505863 28 C 13.239020 11.693823 11.180681 5.071967 2.591308 29 C 12.209175 10.805581 10.182834 4.218836 3.507076 30 C 10.881575 9.433926 8.844779 2.834656 4.828398 31 C 14.598762 13.098545 12.548482 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594972 16.203911 33 H 2.148074 3.227087 2.129524 7.349032 14.523689 34 H 5.898951 4.286037 4.496365 4.125131 11.235868 35 H 7.515005 7.022010 6.627653 5.553733 11.027609 36 H 6.057247 4.903722 4.051112 2.561358 9.696414 37 H 10.039070 8.014598 8.054805 3.345517 7.736195 38 H 11.859223 9.957873 9.806448 4.102644 5.627230 39 H 13.964179 12.180581 11.887453 5.843177 3.487070 40 H 12.529884 11.279821 10.551531 4.847626 3.489266 41 H 10.106936 8.806845 8.110547 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952371 12.116583 43 H 4.151386 2.776220 2.082903 5.064224 12.354621 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612089 1.516165 0.000000 15 C 4.733864 4.148409 2.692118 1.562800 0.000000 16 C 5.135424 5.062736 3.899768 2.590203 1.481175 17 C 5.873289 5.756840 4.988721 3.820901 2.452508 18 C 6.446926 5.898190 5.303716 4.366319 2.817750 19 C 5.908804 4.980174 4.497921 3.874427 2.430282 20 C 4.962123 3.929151 3.172672 2.669600 1.471204 21 C 5.507347 4.805585 2.594816 1.469419 1.578238 22 C 6.626135 6.180047 3.870023 2.618386 2.688002 23 C 8.501443 8.398474 6.064270 4.790682 4.901799 24 C 8.810888 8.385423 6.021026 4.834206 4.745743 25 C 10.214051 9.657923 7.295287 6.185319 5.980043 26 C 11.294251 10.884063 8.492247 7.339923 7.191224 27 C 12.587411 12.074359 9.688761 8.585267 8.365407 28 C 12.907222 12.178740 9.850798 8.844017 8.517359 29 C 11.982254 11.103918 8.846883 7.919593 7.529599 30 C 10.617994 9.800989 7.521617 6.551887 6.203147 31 C 14.304297 13.514310 11.206623 10.236483 9.873621 32 H 1.080538 3.135850 4.464263 4.895189 5.516720 33 H 3.149724 1.079865 2.881252 4.052963 4.429360 34 H 5.197869 5.478165 4.174150 2.767360 2.220291 35 H 7.509685 6.948073 6.340769 5.367478 3.807618 36 H 5.982679 4.912565 2.752881 2.177942 2.208630 37 H 9.265396 9.315593 7.003100 5.730340 5.880438 38 H 11.218144 11.004188 8.611651 7.405236 7.360587 39 H 13.435035 13.015383 10.612769 9.482981 9.299241 40 H 12.413950 11.378520 9.215787 8.391884 7.930378 41 H 9.946792 8.985452 6.790963 5.916726 5.504261 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182354 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646717 2.647994 22 C 3.122325 4.173995 4.696524 4.618987 3.883265 23 C 4.786218 5.660617 6.399995 6.679885 6.159911 24 C 4.871951 5.629630 6.067503 6.226507 5.782661 25 C 6.121228 6.705881 6.956759 7.135492 6.839549 26 C 7.173888 7.732675 8.093636 8.394692 8.132290 27 C 8.379953 8.837832 9.065704 9.362244 9.189583 28 C 8.676009 9.047796 9.053146 9.244822 9.144814 29 C 7.835511 8.194355 8.058014 8.123290 8.022580 30 C 6.531774 6.990826 6.951250 6.992643 6.791921 31 C 10.036798 10.337411 10.259331 10.453226 10.421483 32 H 5.687595 6.360054 7.060146 6.670668 5.822036 33 H 5.510831 6.108033 5.998476 4.906501 3.911558 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391351 4.388035 3.711105 2.720455 37 H 5.619650 6.443303 7.270278 7.651879 7.172024 38 H 7.210838 7.831709 8.375006 8.754520 8.441049 39 H 9.229872 9.681154 9.979901 10.342300 10.178096 40 H 8.337646 8.617728 8.304347 8.276590 8.242188 41 H 5.999875 6.446913 6.264131 6.158222 5.942545 42 H 4.300111 5.231666 5.249865 4.237855 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346273 9.049094 9.481730 10.915904 33 H 5.014359 6.460992 8.788460 8.611996 9.788726 34 H 2.959984 3.087635 4.335750 4.719753 6.058501 35 H 4.902219 5.340560 6.806810 6.389187 7.097583 36 H 1.084787 2.123878 4.473735 3.903870 4.933684 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402271 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478418 6.206919 7.348785 43 H 3.054079 4.067474 6.032204 6.075726 7.344304 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929673 13.252098 13.650154 12.783019 11.407894 33 H 11.075735 12.195940 12.177821 11.026690 9.779158 34 H 6.969120 8.247118 8.713369 8.012082 6.689588 35 H 8.171629 9.030378 8.948847 7.984185 7.003325 36 H 6.264247 7.322205 7.297137 6.197569 4.909169 37 H 2.913292 4.249065 5.290679 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628220 9.735047 9.742242 8.635580 7.371067 43 H 8.468426 9.671511 9.894826 8.958946 7.647856 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464778 4.164851 0.000000 34 H 10.104915 5.615485 6.075234 0.000000 35 H 10.069690 8.092441 6.992944 4.187331 0.000000 36 H 8.611038 6.910830 4.891506 3.968931 5.151656 37 H 6.630390 9.733330 9.761090 5.043112 7.621774 38 H 4.579740 11.774680 11.296371 6.846394 8.505938 39 H 2.672691 14.056937 13.177977 9.017498 9.920798 40 H 2.673503 13.263419 11.200762 8.633072 8.174181 41 H 4.595034 10.788732 8.889296 6.303719 6.365046 42 H 11.044044 5.197641 2.576500 4.785607 6.232283 43 H 11.248718 4.794996 3.549554 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628221 2.245093 0.000000 39 H 8.326092 4.696558 2.451927 0.000000 40 H 6.506354 6.336503 4.950084 4.296198 0.000000 41 H 4.090000 4.788004 4.288778 4.949116 2.476871 42 H 2.499594 7.481378 8.878859 10.711923 8.882066 43 H 3.188509 6.905886 8.533034 10.555693 9.373304 41 42 43 41 H 0.000000 42 H 6.532777 0.000000 43 H 6.992904 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193387 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027494982 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000014 -0.000003 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2152 421. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2485 2411. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 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 -0.000001102 0.000000144 -0.000000448 2 9 0.000000580 0.000001937 -0.000000367 3 9 0.000001351 -0.000000258 0.000000491 4 8 -0.000000514 -0.000000091 -0.000000187 5 1 -0.000000564 -0.000000073 -0.000000145 6 7 0.000000742 -0.000000503 0.000000369 7 7 -0.000000089 -0.000000372 0.000000079 8 7 0.000000261 -0.000000649 0.000000349 9 7 -0.000000161 -0.000000168 0.000000012 10 7 -0.000000396 -0.000000156 0.000000049 11 6 0.000000207 -0.000000237 0.000000117 12 6 0.000000718 -0.000000733 0.000000460 13 6 0.000000099 -0.000000869 0.000000350 14 6 -0.000000058 -0.000000264 0.000000072 15 6 0.000000519 0.000000029 0.000000187 16 6 0.000000219 0.000000930 -0.000000276 17 6 0.000000761 0.000001320 -0.000000174 18 6 0.000001276 0.000001339 0.000000158 19 6 0.000001318 0.000000704 0.000000366 20 6 0.000001260 0.000000201 0.000000317 21 6 0.000000111 -0.000000276 0.000000064 22 6 -0.000000341 -0.000000156 -0.000000096 23 6 -0.000001199 0.000000177 -0.000000526 24 6 -0.000000691 0.000000011 -0.000000227 25 6 -0.000000615 -0.000000029 -0.000000217 26 6 -0.000001131 0.000000108 -0.000000397 27 6 -0.000001008 0.000000252 -0.000000299 28 6 -0.000000523 -0.000000083 -0.000000028 29 6 -0.000000107 -0.000000339 0.000000226 30 6 -0.000000094 -0.000000230 0.000000061 31 6 -0.000000315 -0.000000293 -0.000000489 32 1 -0.000000034 -0.000000025 0.000000001 33 1 0.000001157 -0.000000941 0.000000714 34 1 -0.000000180 0.000000924 -0.000000388 35 1 0.000001634 0.000001523 0.000000127 36 1 0.000000392 -0.000000596 0.000000348 37 1 -0.000001626 0.000000329 -0.000000663 38 1 -0.000001525 0.000000250 -0.000000631 39 1 -0.000001385 0.000000205 -0.000000585 40 1 0.000000400 -0.000000457 0.000000250 41 1 0.000000275 -0.000000354 0.000000180 42 1 0.000000578 -0.000001022 0.000000515 43 1 -0.000000199 -0.000001208 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001937 RMS 0.000000635 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 0.000000065 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 29 33 88 104 106 127 DE= -3.18D-12 DEPred=-2.77D-11 R= 1.15D-01 Trust test= 1.15D-01 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00099 0.00191 0.00263 0.00302 0.00636 Eigenvalues --- 0.01017 0.01171 0.01526 0.01630 0.01827 Eigenvalues --- 0.01869 0.01942 0.01994 0.02007 0.02042 Eigenvalues --- 0.02118 0.02167 0.02175 0.02199 0.02206 Eigenvalues --- 0.02220 0.02234 0.02264 0.02295 0.02385 Eigenvalues --- 0.02456 0.02525 0.02564 0.02601 0.02720 Eigenvalues --- 0.03093 0.03572 0.03795 0.04699 0.05494 Eigenvalues --- 0.05664 0.05894 0.06415 0.06716 0.07546 Eigenvalues --- 0.07858 0.08447 0.09132 0.09887 0.11693 Eigenvalues --- 0.12620 0.13573 0.15224 0.15722 0.15769 Eigenvalues --- 0.15922 0.15952 0.15999 0.16014 0.16069 Eigenvalues --- 0.16331 0.17672 0.19170 0.20435 0.20986 Eigenvalues --- 0.21933 0.22281 0.22436 0.22696 0.23475 Eigenvalues --- 0.23524 0.24038 0.24335 0.24458 0.24867 Eigenvalues --- 0.24967 0.25857 0.25896 0.26370 0.28301 Eigenvalues --- 0.29005 0.29637 0.30997 0.31600 0.32400 Eigenvalues --- 0.33045 0.33455 0.34255 0.34518 0.34987 Eigenvalues --- 0.35138 0.35317 0.35385 0.35430 0.35476 Eigenvalues --- 0.35516 0.35593 0.35640 0.35893 0.35944 Eigenvalues --- 0.36058 0.36098 0.36525 0.39388 0.40971 Eigenvalues --- 0.42406 0.42729 0.44045 0.46123 0.46238 Eigenvalues --- 0.46910 0.47761 0.48514 0.48802 0.49244 Eigenvalues --- 0.50996 0.51390 0.51583 0.52382 0.53849 Eigenvalues --- 0.54963 0.55639 0.58490 0.59495 0.60971 Eigenvalues --- 0.64824 0.68854 1.24548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-7.89384542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53454 0.46546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R10 2.49302 0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 0.00000 2.74666 R13 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-0.00000 0.00181 D91 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D93 3.14124 0.00000 -0.00000 0.00000 -0.00000 3.14124 D94 -0.00008 -0.00000 -0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D96 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 -0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D99 3.13994 0.00000 -0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.358331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704793 5.287717 7.303583 2 9 0 -1.133250 7.890911 3.766136 3 9 0 3.822553 9.715666 3.919558 4 8 0 3.136783 5.682798 4.877094 5 1 0 3.383876 5.429996 3.961546 6 7 0 5.344258 7.383673 0.976045 7 7 0 4.519357 5.987260 2.532670 8 7 0 5.005895 7.108945 3.116848 9 7 0 2.010129 7.549713 8.469475 10 7 0 -0.422583 9.362520 15.450283 11 6 0 4.742483 6.202932 1.250440 12 6 0 5.487708 7.927082 2.170918 13 6 0 4.928921 7.269584 4.559364 14 6 0 3.522456 6.995637 5.054909 15 6 0 2.376002 8.048006 4.911724 16 6 0 1.037586 7.525797 4.551417 17 6 0 0.081552 8.356553 4.102347 18 6 0 0.274759 9.788447 4.207911 19 6 0 1.550846 10.215974 4.186949 20 6 0 2.585925 9.400611 4.372433 21 6 0 3.025128 7.624243 6.286458 22 6 0 2.275301 6.935011 7.356403 23 6 0 1.066975 5.490202 8.883084 24 6 0 1.322289 6.746508 9.352205 25 6 0 0.939917 7.292742 10.667431 26 6 0 0.257083 6.517414 11.611062 27 6 0 -0.095527 7.044575 12.840449 28 6 0 0.233024 8.368267 13.148867 29 6 0 0.915299 9.152603 12.215227 30 6 0 1.262926 8.615098 10.987790 31 6 0 -0.129847 8.918739 14.422295 32 1 0 4.461273 5.483662 0.494707 33 1 0 5.921459 8.890526 2.393949 34 1 0 0.833437 6.470098 4.665975 35 1 0 -0.580758 10.406683 4.473370 36 1 0 3.628598 8.430209 6.690198 37 1 0 0.550493 4.677667 9.371304 38 1 0 -0.004311 5.489183 11.389739 39 1 0 -0.624307 6.436103 13.564800 40 1 0 1.169690 10.178633 12.454686 41 1 0 1.791241 9.216170 10.258728 42 1 0 5.264815 8.271476 4.807232 43 1 0 5.590749 6.540362 5.033392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229210 0.000000 3 F 5.961818 5.283300 0.000000 4 O 2.845089 4.933880 4.201331 0.000000 5 H 3.742829 5.147690 4.308268 0.981423 0.000000 6 N 7.594503 7.071068 4.051919 4.794174 4.071016 7 N 5.583255 6.090755 4.038565 2.738710 1.908284 8 N 5.634083 6.222712 2.973153 2.936995 2.482606 9 N 2.563037 5.667332 5.355183 4.202371 5.167379 10 N 9.354062 11.797880 12.292417 11.747415 12.725759 11 C 6.834158 6.610766 4.506635 4.000178 3.129431 12 C 6.900793 6.810515 3.004915 4.229308 3.723962 13 C 4.674777 6.145338 2.759840 2.414664 2.475608 14 C 3.358187 4.913050 2.962709 1.379822 1.914648 15 C 3.713584 3.694848 2.420329 2.484793 2.961861 16 C 3.609513 2.337200 3.598724 2.812355 3.200844 17 C 4.722349 1.343727 3.984431 4.133235 4.414737 18 C 5.646659 2.403809 3.560237 5.049291 5.359422 19 C 5.833080 3.575944 2.341465 4.851925 5.129950 20 C 5.126785 4.059440 1.354107 3.792131 4.070790 21 C 2.870049 4.869830 3.257630 2.401662 3.216929 22 C 1.744090 5.042022 4.683795 2.908120 3.875444 23 C 1.715412 6.065275 7.077030 4.513220 5.439962 24 C 2.543862 6.208342 6.676892 4.944744 5.919675 25 C 3.990067 7.230747 7.727480 6.398917 7.376425 26 C 4.707695 8.084701 9.060940 7.371267 8.335130 27 C 6.081495 9.172585 10.102890 8.701568 9.672022 28 C 6.769286 9.493694 9.994016 9.168740 10.147323 29 C 6.299595 8.784963 8.808366 8.415625 9.384824 30 C 4.983984 7.643193 7.597556 7.032093 8.000713 31 C 8.199165 10.752534 11.250069 10.594954 11.573455 32 H 7.348290 6.913449 5.481553 4.582493 3.630791 33 H 7.407092 7.256104 2.722819 4.920361 4.568584 34 H 3.018984 2.587717 4.475004 2.443320 2.843021 35 H 6.279941 2.671055 4.491477 6.024798 6.383392 36 H 3.735307 5.613927 3.060469 3.328287 4.062845 37 H 2.445412 6.676664 8.112296 5.281771 6.153010 38 H 4.433768 8.072306 9.397428 7.233153 8.164640 39 H 6.778373 9.919139 11.115791 9.496816 10.454677 40 H 7.123290 9.275134 8.949885 9.027840 9.979258 41 H 4.916615 7.243115 6.675389 6.577020 7.518384 42 H 5.273361 6.493377 2.225707 3.351814 3.511001 43 H 4.671567 6.974388 3.801276 2.604188 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203382 6.631978 6.149757 0.000000 10 N 15.705918 14.236568 13.662379 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835435 15.436853 12 C 1.320452 2.198062 1.340252 7.204706 14.605943 13 C 3.609113 2.433019 1.453472 4.887411 12.313858 14 C 4.484046 2.893497 2.443258 3.775367 11.367905 15 C 4.974078 3.807957 3.319601 3.611060 10.982771 16 C 5.599188 4.308731 4.240192 4.037028 11.148584 17 C 6.198091 5.269872 5.174639 4.841716 11.403586 18 C 6.475162 5.939030 5.545611 5.117066 11.272029 19 C 5.720298 5.425009 4.768240 5.065561 11.466712 20 C 4.817872 4.332880 3.561528 4.532451 11.479169 21 C 5.799717 4.359284 3.772983 2.408598 9.944044 22 C 7.094277 5.403926 5.045813 1.298885 8.870302 23 C 9.187037 7.245258 7.168326 2.302650 7.767994 24 C 9.313553 7.569925 7.251207 1.377489 6.861097 25 C 10.645631 8.982817 8.577719 2.458129 5.386656 26 C 11.820886 10.043169 9.749502 3.742777 4.826613 27 C 13.056429 11.343076 10.980759 4.877947 3.505862 28 C 13.239023 11.693822 11.180680 5.071966 2.591308 29 C 12.209178 10.805579 10.182830 4.218835 3.507075 30 C 10.881577 9.433924 8.844775 2.834655 4.828398 31 C 14.598764 13.098544 12.548480 6.472233 1.157322 32 H 2.149742 2.100067 3.132695 8.594975 16.203915 33 H 2.148074 3.227087 2.129524 7.349034 14.523688 34 H 5.898958 4.286039 4.496368 4.125141 11.235880 35 H 7.515030 7.022022 6.627663 5.553722 11.027598 36 H 6.057250 4.903722 4.051114 2.561355 9.696409 37 H 10.039075 8.014601 8.054809 3.345516 7.736195 38 H 11.859228 9.957877 9.806453 4.102644 5.627230 39 H 13.964183 12.180584 11.887456 5.843177 3.487070 40 H 12.529885 11.279817 10.551525 4.847625 3.489266 41 H 10.106938 8.806841 8.110540 2.454876 5.645766 42 H 3.933511 3.308623 2.067830 4.952367 12.116575 43 H 4.151385 2.776222 2.082902 5.064217 12.354609 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073184 3.612092 1.516165 0.000000 15 C 4.733870 4.148415 2.692117 1.562799 0.000000 16 C 5.135433 5.062745 3.899769 2.590204 1.481176 17 C 5.873306 5.756856 4.988723 3.820902 2.452508 18 C 6.446945 5.898208 5.303717 4.366318 2.817749 19 C 5.908818 4.980190 4.497921 3.874425 2.430281 20 C 4.962129 3.929160 3.172672 2.669600 1.471204 21 C 5.507350 4.805588 2.594815 1.469419 1.578237 22 C 6.626138 6.180050 3.870022 2.618386 2.688002 23 C 8.501447 8.398478 6.064271 4.790683 4.901797 24 C 8.810891 8.385425 6.021025 4.834207 4.745744 25 C 10.214054 9.657925 7.295284 6.185320 5.980044 26 C 11.294255 10.884067 8.492248 7.339925 7.191221 27 C 12.587414 12.074362 9.688760 8.585268 8.365406 28 C 12.907225 12.178740 9.850793 8.844017 8.517362 29 C 11.982256 11.103917 8.846874 7.919591 7.529605 30 C 10.617996 9.800989 7.521608 6.551886 6.203154 31 C 14.304299 13.514309 11.206617 10.236482 9.873623 32 H 1.080538 3.135850 4.464263 4.895191 5.516725 33 H 3.149723 1.079865 2.881251 4.052966 4.429368 34 H 5.197873 5.478170 4.174150 2.767361 2.220291 35 H 7.509706 6.948092 6.340769 5.367475 3.807616 36 H 5.982681 4.912568 2.752880 2.177942 2.208630 37 H 9.265400 9.315597 7.003102 5.730341 5.880436 38 H 11.218149 11.004193 8.611657 7.405238 7.360580 39 H 13.435038 13.015387 10.612772 9.482983 9.299238 40 H 12.413951 11.378517 9.215774 8.391881 7.930387 41 H 9.946793 8.985449 6.790949 5.916723 5.504272 42 H 4.147587 2.668041 1.085381 2.173689 2.899327 43 H 3.891547 3.182352 1.092924 2.117917 3.552800 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448722 0.000000 19 C 2.762847 2.371377 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737815 4.070463 3.646712 2.647993 22 C 3.122325 4.173991 4.696517 4.618981 3.883264 23 C 4.786215 5.660607 6.399981 6.679875 6.159909 24 C 4.871952 5.629626 6.067494 6.226500 5.782661 25 C 6.121232 6.705879 6.956751 7.135486 6.839550 26 C 7.173884 7.732661 8.093615 8.394677 8.132285 27 C 8.379950 8.837820 9.065686 9.362231 9.189580 28 C 8.676014 9.047796 9.053140 9.244817 9.144816 29 C 7.835525 8.194368 8.058021 8.123295 8.022588 30 C 6.531788 6.990839 6.951258 6.992649 6.791929 31 C 10.036804 10.337412 10.259325 10.453222 10.421485 32 H 5.687604 6.360073 7.060167 6.670683 5.822042 33 H 5.510841 6.108050 5.998495 4.906518 3.911569 34 H 1.081342 2.107538 3.396084 3.843920 3.427139 35 H 3.305243 2.186172 1.088390 2.159200 3.324192 36 H 3.479323 4.391348 4.388029 3.711100 2.720456 37 H 5.619646 6.443293 7.270264 7.651868 7.172021 38 H 7.210825 7.831683 8.374975 8.754498 8.441040 39 H 9.229865 9.681136 9.979875 10.342282 10.178089 40 H 8.337665 8.617749 8.304363 8.276602 8.242199 41 H 5.999897 6.446938 6.264153 6.158238 5.942559 42 H 4.300110 5.231665 5.249862 4.237851 2.939463 43 H 4.683447 5.875087 6.284204 5.526970 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511396 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821646 7.723130 6.623451 5.703780 4.229335 32 H 6.339478 7.346276 9.049098 9.481734 10.915907 33 H 5.014363 6.460996 8.788464 8.611999 9.788727 34 H 2.959987 3.087640 4.335753 4.719760 6.058511 35 H 4.902211 5.340548 6.806790 6.389171 7.097568 36 H 1.084787 2.123878 4.473734 3.903868 4.933681 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307096 4.853333 2.725981 2.737202 2.160120 39 H 8.228264 6.870286 5.066915 4.650972 3.402260 40 H 6.929257 6.142959 5.894767 4.629056 3.402271 41 H 4.453722 3.723102 4.037300 2.672251 2.142747 42 H 2.761017 4.149892 6.478419 6.206917 7.348781 43 H 3.054076 4.067472 6.032205 6.075722 7.344297 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929677 13.252102 13.650158 12.783022 11.407897 33 H 11.075739 12.195943 12.177821 11.026688 9.779156 34 H 6.969122 8.247122 8.713381 8.012100 6.689607 35 H 8.171599 9.030351 8.948834 7.984188 7.003329 36 H 6.264247 7.322203 7.297133 6.197563 4.909163 37 H 2.913293 4.249066 5.290680 5.314700 4.315548 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386107 3.865358 3.391147 2.144575 1.082559 42 H 8.628221 9.735046 9.742236 8.635570 7.371057 43 H 8.468427 9.671510 9.894816 8.958928 7.647838 31 32 33 34 35 31 C 0.000000 32 H 15.061735 0.000000 33 H 13.464777 4.164851 0.000000 34 H 10.104927 5.615490 6.075240 0.000000 35 H 10.069678 8.092464 6.992964 4.187331 0.000000 36 H 8.611033 6.910832 4.891510 3.968934 5.151646 37 H 6.630390 9.733335 9.761094 5.043113 7.621753 38 H 4.579740 11.774684 11.296377 6.846387 8.505896 39 H 2.672690 14.056941 13.177981 9.017498 9.920762 40 H 2.673502 13.263422 11.200757 8.633095 8.174197 41 H 4.595033 10.788735 8.889292 6.303744 6.365067 42 H 11.044037 5.197640 2.576498 4.785606 6.232278 43 H 11.248707 4.794997 3.549549 4.771996 7.304078 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628223 2.245093 0.000000 39 H 8.326092 4.696559 2.451927 0.000000 40 H 6.506346 6.336504 4.950084 4.296197 0.000000 41 H 4.089990 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481380 8.878864 10.711925 8.882052 43 H 3.188505 6.905888 8.533042 10.555696 9.373280 41 42 43 41 H 0.000000 42 H 6.532761 0.000000 43 H 6.992878 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193382 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024746447 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000008 -0.000010 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3435 1154. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1184 247. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001034 0.000000285 -0.000000418 2 9 0.000000576 0.000001959 -0.000000439 3 9 0.000001240 -0.000000162 0.000000600 4 8 -0.000000601 -0.000000141 -0.000000091 5 1 -0.000000553 -0.000000166 -0.000000315 6 7 0.000000601 -0.000000567 0.000000496 7 7 -0.000000033 -0.000000298 -0.000000018 8 7 0.000000072 -0.000000627 0.000000382 9 7 -0.000000255 -0.000000225 -0.000000202 10 7 -0.000000271 -0.000000328 -0.000000397 11 6 0.000000097 -0.000000355 0.000000072 12 6 0.000000944 -0.000000688 0.000000579 13 6 0.000000372 -0.000000910 0.000000414 14 6 0.000000038 -0.000000139 0.000000077 15 6 0.000000439 0.000000104 -0.000000022 16 6 0.000000291 0.000000844 -0.000000075 17 6 0.000000625 0.000001412 -0.000000107 18 6 0.000001309 0.000001097 0.000000047 19 6 0.000001670 0.000000575 0.000000336 20 6 0.000001146 0.000000364 0.000000245 21 6 0.000000138 -0.000000285 0.000000222 22 6 -0.000000299 -0.000000046 -0.000000124 23 6 -0.000001211 0.000000100 -0.000000375 24 6 -0.000000732 -0.000000041 -0.000000215 25 6 -0.000000673 -0.000000088 -0.000000183 26 6 -0.000001108 0.000000114 -0.000000357 27 6 -0.000000983 -0.000000048 -0.000000532 28 6 -0.000000478 -0.000000115 -0.000000159 29 6 0.000000004 -0.000000320 -0.000000074 30 6 -0.000000081 -0.000000122 0.000000077 31 6 -0.000000555 0.000000060 0.000000359 32 1 -0.000000074 -0.000000007 -0.000000048 33 1 0.000001157 -0.000000900 0.000000673 34 1 -0.000000199 0.000000929 -0.000000310 35 1 0.000001525 0.000001646 0.000000053 36 1 0.000000403 -0.000000623 0.000000294 37 1 -0.000001604 0.000000309 -0.000000648 38 1 -0.000001513 0.000000258 -0.000000602 39 1 -0.000001400 0.000000168 -0.000000525 40 1 0.000000389 -0.000000378 0.000000268 41 1 0.000000243 -0.000000350 0.000000216 42 1 0.000000568 -0.000001095 0.000000525 43 1 -0.000000193 -0.000001201 0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 RMS 0.000000637 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 0.000000066 Search for a local minimum. Step number 128 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 33 88 106 128 DE= -3.77D-11 DEPred=-1.36D-11 R= 2.78D+00 Trust test= 2.78D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00121 0.00255 0.00306 0.00319 0.00688 Eigenvalues --- 0.01028 0.01210 0.01530 0.01636 0.01826 Eigenvalues --- 0.01866 0.01945 0.01992 0.02005 0.02044 Eigenvalues --- 0.02118 0.02166 0.02176 0.02201 0.02204 Eigenvalues --- 0.02222 0.02234 0.02265 0.02298 0.02398 Eigenvalues --- 0.02459 0.02526 0.02569 0.02603 0.02729 Eigenvalues --- 0.03072 0.03578 0.03851 0.04750 0.05494 Eigenvalues --- 0.05673 0.05890 0.06426 0.06719 0.07544 Eigenvalues --- 0.07883 0.08458 0.09142 0.09944 0.11647 Eigenvalues --- 0.12777 0.13712 0.15231 0.15707 0.15754 Eigenvalues --- 0.15921 0.15949 0.15999 0.16013 0.16071 Eigenvalues --- 0.16333 0.17549 0.19192 0.20500 0.20883 Eigenvalues --- 0.21913 0.22271 0.22461 0.22590 0.23411 Eigenvalues --- 0.23586 0.24026 0.24314 0.24456 0.24866 Eigenvalues --- 0.24988 0.25807 0.25913 0.26528 0.28027 Eigenvalues --- 0.29071 0.29627 0.30884 0.31638 0.32380 Eigenvalues --- 0.33048 0.33511 0.34296 0.34577 0.35000 Eigenvalues --- 0.35110 0.35307 0.35391 0.35432 0.35478 Eigenvalues --- 0.35515 0.35611 0.35633 0.35885 0.35962 Eigenvalues --- 0.36066 0.36144 0.36502 0.39295 0.41418 Eigenvalues --- 0.42489 0.42731 0.43839 0.46100 0.46239 Eigenvalues --- 0.46855 0.47605 0.48433 0.48800 0.49203 Eigenvalues --- 0.50936 0.51290 0.51570 0.52310 0.53854 Eigenvalues --- 0.54904 0.55640 0.58448 0.59555 0.60492 Eigenvalues --- 0.64842 0.68784 1.25028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.17394074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21493075D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 -0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 -0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 A26 2.03506 -0.00000 0.00000 -0.00000 -0.00000 2.03505 A27 2.15078 0.00000 0.00000 -0.00000 -0.00000 2.15078 A28 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A29 2.08160 -0.00000 0.00000 -0.00000 -0.00000 2.08160 A30 2.10304 0.00000 0.00000 -0.00000 -0.00000 2.10304 A31 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A32 2.08177 -0.00000 0.00000 -0.00000 -0.00000 2.08177 A33 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A34 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A35 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A36 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A37 2.02556 0.00000 0.00000 0.00000 0.00000 2.02556 A38 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 A39 2.17560 -0.00000 0.00000 -0.00000 -0.00000 2.17560 A40 2.14205 0.00000 0.00000 -0.00000 -0.00000 2.14205 A41 2.05648 0.00000 0.00000 -0.00000 -0.00000 2.05648 A42 2.11906 -0.00000 0.00000 -0.00000 -0.00000 2.11906 A43 2.09840 -0.00000 0.00000 0.00000 0.00000 2.09840 A44 2.18862 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A63 2.07323 -0.00000 0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A66 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 0.00000 0.00000 -0.00000 -0.00000 2.09607 A70 2.09108 0.00000 0.00000 0.00000 0.00000 2.09108 A71 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A74 2.07541 0.00000 0.00000 0.00000 0.00000 2.07542 A75 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A76 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 A77 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D2 3.12739 -0.00000 0.00000 -0.00001 -0.00001 3.12739 D3 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D4 3.13822 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.45232 D42 -0.07057 -0.00000 0.00000 -0.00000 -0.00000 -0.07057 D43 0.09847 0.00000 0.00000 0.00000 0.00000 0.09847 D44 2.66864 0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35732 0.00000 0.00000 -0.00000 -0.00000 -2.35732 D46 0.21285 0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86660 -0.00000 0.00000 0.00001 0.00001 -2.86659 D48 0.28900 -0.00000 0.00000 0.00001 0.00001 0.28901 D49 -0.27286 0.00000 0.00000 0.00001 0.00001 -0.27285 D50 2.88275 0.00000 0.00000 0.00001 0.00001 2.88276 D51 2.30171 0.00000 0.00000 0.00001 0.00001 2.30172 D52 -0.82587 0.00000 0.00000 0.00001 0.00001 -0.82586 D53 0.05897 -0.00000 0.00000 -0.00001 -0.00001 0.05896 D54 3.05694 -0.00000 0.00000 -0.00001 -0.00001 3.05693 D55 -2.49213 -0.00000 0.00000 -0.00001 -0.00001 -2.49214 D56 0.50584 -0.00000 0.00000 -0.00001 -0.00001 0.50583 D57 1.22440 -0.00000 0.00000 -0.00001 -0.00001 1.22438 D58 -2.06082 -0.00000 0.00000 -0.00001 -0.00001 -2.06083 D59 -0.20589 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00001 -0.00001 3.13994 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.813801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704802 5.287712 7.303586 2 9 0 -1.133237 7.890958 3.766141 3 9 0 3.822589 9.715666 3.919585 4 8 0 3.136769 5.682796 4.877090 5 1 0 3.383857 5.429993 3.961540 6 7 0 5.344232 7.383667 0.976039 7 7 0 4.519341 5.987249 2.532664 8 7 0 5.005887 7.108930 3.116843 9 7 0 2.010130 7.549710 8.469475 10 7 0 -0.422612 9.362522 15.450272 11 6 0 4.742456 6.202927 1.250433 12 6 0 5.487694 7.927070 2.170913 13 6 0 4.928925 7.269561 4.559360 14 6 0 3.522459 6.995629 5.054911 15 6 0 2.376016 8.048013 4.911732 16 6 0 1.037594 7.525820 4.551426 17 6 0 0.081570 8.356586 4.102354 18 6 0 0.274792 9.788478 4.207917 19 6 0 1.550885 10.215993 4.186959 20 6 0 2.585954 9.400618 4.372448 21 6 0 3.025141 7.624236 6.286462 22 6 0 2.275307 6.935007 7.356405 23 6 0 1.066981 5.490197 8.883086 24 6 0 1.322291 6.746504 9.352206 25 6 0 0.939914 7.292739 10.667429 26 6 0 0.257147 6.517387 11.611089 27 6 0 -0.095470 7.044548 12.840473 28 6 0 0.233007 8.368266 13.148861 29 6 0 0.915216 9.152626 12.215193 30 6 0 1.262852 8.615120 10.987759 31 6 0 -0.129871 8.918740 14.422287 32 1 0 4.461238 5.483661 0.494698 33 1 0 5.921449 8.890513 2.393944 34 1 0 0.833432 6.470124 4.665987 35 1 0 -0.580718 10.406724 4.473371 36 1 0 3.628621 8.430193 6.690205 37 1 0 0.550495 4.677663 9.371304 38 1 0 -0.004184 5.489134 11.389792 39 1 0 -0.624197 6.436057 13.564847 40 1 0 1.169551 10.178676 12.454628 41 1 0 1.791116 9.216210 10.258676 42 1 0 5.264835 8.271446 4.807234 43 1 0 5.590745 6.540326 5.033380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229232 0.000000 3 F 5.961817 5.283305 0.000000 4 O 2.845084 4.933876 4.201334 0.000000 5 H 3.742825 5.147686 4.308275 0.981424 0.000000 6 N 7.594493 7.071040 4.051923 4.794169 4.071011 7 N 5.583250 6.090748 4.038578 2.738710 1.908284 8 N 5.634076 6.222700 2.973157 2.936993 2.482604 9 N 2.563037 5.667324 5.355173 4.202370 5.167378 10 N 9.354062 11.797856 12.292404 11.747415 12.725759 11 C 6.834151 6.610749 4.506647 4.000176 3.129428 12 C 6.900783 6.810491 3.004914 4.229303 3.723959 13 C 4.674769 6.145335 2.759841 2.414663 2.475608 14 C 3.358184 4.913048 2.962709 1.379822 1.914650 15 C 3.713591 3.694848 2.420330 2.484793 2.961863 16 C 3.609525 2.337200 3.598729 2.812353 3.200845 17 C 4.722368 1.343727 3.984436 4.133233 4.414734 18 C 5.646679 2.403808 3.560238 5.049289 5.359419 19 C 5.833095 3.575945 2.341464 4.851925 5.129950 20 C 5.126792 4.059441 1.354107 3.792131 4.070793 21 C 2.870048 4.869832 3.257624 2.401662 3.216930 22 C 1.744089 5.042025 4.683789 2.908119 3.875443 23 C 1.715412 6.065290 7.077027 4.513217 5.439959 24 C 2.543862 6.208342 6.676884 4.944742 5.919673 25 C 3.990067 7.230740 7.727470 6.398916 7.376424 26 C 4.707694 8.084743 9.060938 7.371262 8.335126 27 C 6.081494 9.172616 10.102886 8.701564 9.672019 28 C 6.769286 9.493676 9.994004 9.168739 10.147322 29 C 6.299595 8.784899 8.808345 8.415627 9.384826 30 C 4.983984 7.643129 7.597535 7.032096 8.000715 31 C 8.199164 10.752513 11.250057 10.594954 11.573455 32 H 7.348284 6.913433 5.481568 4.582491 3.630789 33 H 7.407082 7.256075 2.722806 4.920356 4.568580 34 H 3.018991 2.587717 4.475010 2.443319 2.843024 35 H 6.279968 2.671053 4.491476 6.024798 6.383391 36 H 3.735305 5.613930 3.060457 3.328287 4.062846 37 H 2.445413 6.676681 8.112294 5.281767 6.153006 38 H 4.433766 8.072396 9.397433 7.233144 8.164633 39 H 6.778372 9.919199 11.115791 9.496809 10.454671 40 H 7.123290 9.275037 8.949858 9.027844 9.979262 41 H 4.916615 7.243007 6.675359 6.577026 7.518390 42 H 5.273355 6.493379 2.225705 3.351813 3.511001 43 H 4.671556 6.974384 3.801276 2.604186 2.692960 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203377 6.631980 6.149757 0.000000 10 N 15.705916 14.236572 13.662385 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436852 12 C 1.320452 2.198062 1.340252 7.204702 14.605945 13 C 3.609113 2.433019 1.453472 4.887417 12.313871 14 C 4.484041 2.893499 2.443256 3.775367 11.367907 15 C 4.974067 3.807960 3.319597 3.611055 10.982763 16 C 5.599173 4.308732 4.240186 4.037017 11.148566 17 C 6.198067 5.269868 5.174628 4.841709 11.403568 18 C 6.475134 5.939024 5.545599 5.117066 11.272017 19 C 5.720276 5.425007 4.768231 5.065561 11.466705 20 C 4.817860 4.332883 3.561524 4.532446 11.479161 21 C 5.799712 4.359285 3.772981 2.408598 9.944046 22 C 7.094271 5.403926 5.045811 1.298885 8.870303 23 C 9.187029 7.245255 7.168322 2.302650 7.767993 24 C 9.313547 7.569924 7.251206 1.377489 6.861097 25 C 10.645625 8.982818 8.577720 2.458129 5.386656 26 C 11.820878 10.043164 9.749495 3.742777 4.826613 27 C 13.056422 11.343073 10.980754 4.877947 3.505863 28 C 13.239020 11.693825 11.180684 5.071967 2.591308 29 C 12.209176 10.805587 10.182841 4.218836 3.507076 30 C 10.881575 9.433932 8.844786 2.834656 4.828398 31 C 14.598762 13.098548 12.548485 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594973 16.203912 33 H 2.148073 3.227087 2.129525 7.349030 14.523692 34 H 5.898948 4.286043 4.496365 4.125124 11.235854 35 H 7.515001 7.022016 6.627652 5.553726 11.027589 36 H 6.057246 4.903724 4.051112 2.561360 9.696418 37 H 10.039066 8.014596 8.054803 3.345517 7.736194 38 H 11.859218 9.957867 9.806438 4.102644 5.627230 39 H 13.964176 12.180578 11.887447 5.843177 3.487071 40 H 12.529886 11.279829 10.551543 4.847626 3.489266 41 H 10.106939 8.806854 8.110559 2.454879 5.645766 42 H 3.933512 3.308623 2.067830 4.952375 12.116591 43 H 4.151386 2.776217 2.082902 5.064229 12.354631 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612087 1.516165 0.000000 15 C 4.733866 4.148404 2.692118 1.562800 0.000000 16 C 5.135427 5.062730 3.899768 2.590203 1.481175 17 C 5.873292 5.756834 4.988721 3.820901 2.452508 18 C 6.446930 5.898184 5.303716 4.366319 2.817750 19 C 5.908808 4.980169 4.497922 3.874427 2.430282 20 C 4.962127 3.929147 3.172673 2.669600 1.471204 21 C 5.507348 4.805583 2.594816 1.469419 1.578238 22 C 6.626135 6.180044 3.870023 2.618385 2.688002 23 C 8.501441 8.398471 6.064269 4.790681 4.901801 24 C 8.810887 8.385421 6.021027 4.834206 4.745743 25 C 10.214051 9.657923 7.295290 6.185320 5.980041 26 C 11.294249 10.884059 8.492241 7.339922 7.191231 27 C 12.587410 12.074356 9.688757 8.585266 8.365412 28 C 12.907223 12.178741 9.850803 8.844018 8.517355 29 C 11.982256 11.103923 8.846896 7.919596 7.529585 30 C 10.617996 9.800994 7.521631 6.551890 6.203132 31 C 14.304298 13.514311 11.206629 10.236484 9.873616 32 H 1.080538 3.135850 4.464263 4.895191 5.516723 33 H 3.149724 1.079865 2.881253 4.052959 4.429351 34 H 5.197872 5.478160 4.174151 2.767360 2.220290 35 H 7.509689 6.948067 6.340770 5.367478 3.807618 36 H 5.982680 4.912564 2.752882 2.177942 2.208630 37 H 9.265393 9.315590 7.003099 5.730339 5.880440 38 H 11.218141 11.004180 8.611637 7.405232 7.360603 39 H 13.435033 13.015378 10.612760 9.482979 9.299252 40 H 12.413953 11.378528 9.215807 8.391888 7.930358 41 H 9.946795 8.985460 6.790986 5.916731 5.504236 42 H 4.147588 2.668042 1.085381 2.173690 2.899330 43 H 3.891545 3.182356 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646717 2.647994 22 C 3.122323 4.173994 4.696524 4.618987 3.883264 23 C 4.786220 5.660620 6.399999 6.679888 6.159913 24 C 4.871947 5.629627 6.067501 6.226506 5.782660 25 C 6.121222 6.705874 6.956753 7.135488 6.839547 26 C 7.173902 7.732696 8.093658 8.394709 8.132299 27 C 8.379961 8.837846 9.065720 9.362256 9.189590 28 C 8.675999 9.047782 9.053134 9.244813 9.144809 29 C 7.835483 8.194316 8.057973 8.123260 8.022563 30 C 6.531745 6.990785 6.951208 6.992612 6.791903 31 C 10.036787 10.337396 10.259316 10.453216 10.421477 32 H 5.687600 6.360060 7.060153 6.670675 5.822042 33 H 5.510822 6.108022 5.998463 4.906489 3.911548 34 H 1.081342 2.107539 3.396083 3.843922 3.427141 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391351 4.388035 3.711105 2.720455 37 H 5.619651 6.443307 7.270282 7.651882 7.172026 38 H 7.210869 7.831755 8.375053 8.754554 8.441069 39 H 9.229891 9.681184 9.979933 10.342324 10.178109 40 H 8.337605 8.617668 8.304282 8.276543 8.242161 41 H 5.999826 6.446845 6.264058 6.158167 5.942513 42 H 4.300112 5.231667 5.249866 4.237856 2.939468 43 H 4.683446 5.875085 6.284205 5.526972 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615093 2.219683 1.365124 0.000000 25 C 4.863223 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339477 7.346273 9.049093 9.481730 10.915903 33 H 5.014355 6.460989 8.788457 8.611994 9.788725 34 H 2.959983 3.087632 4.335749 4.719747 6.058493 35 H 4.902220 5.340560 6.806815 6.389185 7.097576 36 H 1.084787 2.123879 4.473735 3.903872 4.933687 37 H 4.931776 3.482872 1.079503 2.208198 2.944522 38 H 6.307095 4.853332 2.725980 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453727 3.723104 4.037300 2.672252 2.142747 42 H 2.761019 4.149894 6.478418 6.206921 7.348789 43 H 3.054080 4.067475 6.032202 6.075728 7.344309 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929673 13.252098 13.650154 12.783019 11.407893 33 H 11.075730 12.195937 12.177822 11.026695 9.779163 34 H 6.969130 8.247123 8.713357 8.012054 6.689559 35 H 8.171657 9.030398 8.948832 7.984134 7.003274 36 H 6.264245 7.322204 7.297141 6.197578 4.909178 37 H 2.913292 4.249064 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628215 9.735044 9.742248 8.635596 7.371083 43 H 8.468415 9.671504 9.894835 8.958969 7.647880 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464780 4.164852 0.000000 34 H 10.104903 5.615491 6.075226 0.000000 35 H 10.069672 8.092447 6.992931 4.187331 0.000000 36 H 8.611042 6.910832 4.891504 3.968930 5.151656 37 H 6.630389 9.733328 9.761086 5.043112 7.621780 38 H 4.579740 11.774680 11.296362 6.846422 8.505995 39 H 2.672691 14.056937 13.177971 9.017513 9.920838 40 H 2.673503 13.263419 11.200771 8.633033 8.174101 41 H 4.595034 10.788732 8.889305 6.303675 6.364957 42 H 11.044052 5.197642 2.576500 4.785608 6.232284 43 H 11.248728 4.794993 3.549558 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628214 2.245094 0.000000 39 H 8.326088 4.696557 2.451927 0.000000 40 H 6.506366 6.336502 4.950084 4.296198 0.000000 41 H 4.090017 4.788004 4.288779 4.949116 2.476871 42 H 2.499595 7.481378 8.878845 10.711916 8.882090 43 H 3.188510 6.905884 8.533008 10.555677 9.373339 41 42 43 41 H 0.000000 42 H 6.532804 0.000000 43 H 6.992944 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028916450 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000040 0.000037 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2765 1323. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2016 757. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 4 cycles NFock= 4 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 -0.000001104 -0.000000060 -0.000000443 2 9 0.000000459 0.000001859 -0.000000356 3 9 0.000001386 -0.000000370 0.000000495 4 8 -0.000000477 -0.000000061 -0.000000269 5 1 -0.000000560 0.000000053 0.000000027 6 7 0.000000830 -0.000000368 0.000000159 7 7 -0.000000181 -0.000000336 0.000000184 8 7 0.000000506 -0.000000725 0.000000187 9 7 -0.000000258 -0.000000088 0.000000177 10 7 -0.000000410 -0.000000151 0.000000035 11 6 0.000000129 -0.000000166 0.000000235 12 6 0.000000645 -0.000000840 0.000000575 13 6 -0.000000077 -0.000000794 0.000000227 14 6 -0.000000037 -0.000000492 0.000000062 15 6 0.000000466 0.000000365 0.000000232 16 6 0.000000306 0.000000845 -0.000000203 17 6 0.000000880 0.000001284 -0.000000228 18 6 0.000001458 0.000001463 0.000000105 19 6 0.000001307 0.000000744 0.000000286 20 6 0.000001096 0.000000066 0.000000466 21 6 0.000000075 -0.000000281 0.000000017 22 6 -0.000000421 -0.000000247 -0.000000025 23 6 -0.000001108 0.000000298 -0.000000603 24 6 -0.000000636 0.000000047 -0.000000264 25 6 -0.000000573 0.000000035 -0.000000228 26 6 -0.000001068 0.000000118 -0.000000524 27 6 -0.000001067 0.000000256 -0.000000200 28 6 -0.000000540 -0.000000143 -0.000000075 29 6 -0.000000091 -0.000000206 0.000000283 30 6 -0.000000125 -0.000000432 -0.000000037 31 6 -0.000000323 -0.000000249 -0.000000389 32 1 -0.000000056 -0.000000028 -0.000000009 33 1 0.000001203 -0.000000987 0.000000727 34 1 -0.000000188 0.000000928 -0.000000394 35 1 0.000001586 0.000001517 0.000000065 36 1 0.000000397 -0.000000585 0.000000356 37 1 -0.000001596 0.000000333 -0.000000689 38 1 -0.000001522 0.000000248 -0.000000634 39 1 -0.000001390 0.000000230 -0.000000580 40 1 0.000000392 -0.000000476 0.000000266 41 1 0.000000296 -0.000000351 0.000000166 42 1 0.000000563 -0.000001008 0.000000523 43 1 -0.000000169 -0.000001248 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001859 RMS 0.000000639 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 0.000000065 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 33 88 104 106 129 DE= 9.55D-12 DEPred=-1.81D-11 R=-5.27D-01 Trust test=-5.27D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00110 0.00275 0.00304 0.00341 0.00729 Eigenvalues --- 0.01018 0.01284 0.01533 0.01648 0.01825 Eigenvalues --- 0.01861 0.01955 0.02004 0.02012 0.02056 Eigenvalues --- 0.02118 0.02166 0.02175 0.02201 0.02207 Eigenvalues --- 0.02224 0.02234 0.02265 0.02304 0.02409 Eigenvalues --- 0.02458 0.02526 0.02575 0.02602 0.02722 Eigenvalues --- 0.03022 0.03602 0.03857 0.04766 0.05500 Eigenvalues --- 0.05680 0.05900 0.06460 0.06722 0.07538 Eigenvalues --- 0.07886 0.08468 0.09149 0.09961 0.11717 Eigenvalues --- 0.12898 0.13850 0.15229 0.15676 0.15753 Eigenvalues --- 0.15925 0.15951 0.15999 0.16012 0.16064 Eigenvalues --- 0.16349 0.17500 0.19182 0.20479 0.20832 Eigenvalues --- 0.21866 0.22249 0.22438 0.22542 0.23377 Eigenvalues --- 0.23612 0.24037 0.24291 0.24431 0.24855 Eigenvalues --- 0.24989 0.25618 0.25918 0.26414 0.27947 Eigenvalues --- 0.29103 0.29641 0.30769 0.31674 0.32364 Eigenvalues --- 0.33056 0.33506 0.34208 0.34592 0.35017 Eigenvalues --- 0.35110 0.35316 0.35391 0.35433 0.35476 Eigenvalues --- 0.35523 0.35613 0.35625 0.35889 0.35977 Eigenvalues --- 0.36066 0.36146 0.36514 0.39351 0.41462 Eigenvalues --- 0.42458 0.42719 0.43677 0.46052 0.46236 Eigenvalues --- 0.46777 0.47454 0.48425 0.48813 0.49123 Eigenvalues --- 0.50834 0.51288 0.51568 0.52349 0.53840 Eigenvalues --- 0.54938 0.55630 0.58409 0.59574 0.60631 Eigenvalues --- 0.64881 0.68797 1.27159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.60027074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53500 0.46500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 -0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 -0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 -0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 -0.00000 0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 -0.00000 0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 0.00000 2.79902 R24 2.78017 -0.00000 -0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 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0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D112 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.235442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704800 5.287712 7.303586 2 9 0 -1.133241 7.890935 3.766136 3 9 0 3.822574 9.715664 3.919574 4 8 0 3.136775 5.682796 4.877091 5 1 0 3.383862 5.429996 3.961541 6 7 0 5.344246 7.383673 0.976042 7 7 0 4.519340 5.987260 2.532664 8 7 0 5.005890 7.108938 3.116845 9 7 0 2.010130 7.549710 8.469476 10 7 0 -0.422602 9.362523 15.450276 11 6 0 4.742462 6.202937 1.250434 12 6 0 5.487706 7.927075 2.170918 13 6 0 4.928923 7.269570 4.559362 14 6 0 3.522458 6.995632 5.054911 15 6 0 2.376010 8.048009 4.911730 16 6 0 1.037590 7.525809 4.551423 17 6 0 0.081563 8.356569 4.102348 18 6 0 0.274778 9.788462 4.207909 19 6 0 1.550868 10.215983 4.186951 20 6 0 2.585942 9.400613 4.372441 21 6 0 3.025135 7.624238 6.286461 22 6 0 2.275305 6.935008 7.356405 23 6 0 1.066980 5.490198 8.883087 24 6 0 1.322291 6.746505 9.352207 25 6 0 0.939916 7.292740 10.667431 26 6 0 0.257120 6.517399 11.611078 27 6 0 -0.095495 7.044561 12.840463 28 6 0 0.233014 8.368267 13.148864 29 6 0 0.915252 9.152617 12.215208 30 6 0 1.262885 8.615111 10.987773 31 6 0 -0.129862 8.918741 14.422290 32 1 0 4.461243 5.483673 0.494698 33 1 0 5.921466 8.890515 2.393951 34 1 0 0.833434 6.470112 4.665984 35 1 0 -0.580736 10.406704 4.473363 36 1 0 3.628611 8.430198 6.690203 37 1 0 0.550497 4.677663 9.371306 38 1 0 -0.004238 5.489155 11.389770 39 1 0 -0.624245 6.436078 13.564828 40 1 0 1.169611 10.178658 12.454653 41 1 0 1.791171 9.216192 10.258699 42 1 0 5.264827 8.271458 4.807235 43 1 0 5.590746 6.540340 5.033384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229226 0.000000 3 F 5.961817 5.283303 0.000000 4 O 2.845087 4.933876 4.201331 0.000000 5 H 3.742827 5.147681 4.308269 0.981423 0.000000 6 N 7.594500 7.071052 4.051919 4.794173 4.071015 7 N 5.583252 6.090739 4.038564 2.738708 1.908283 8 N 5.634080 6.222702 2.973152 2.936994 2.482606 9 N 2.563037 5.667330 5.355176 4.202371 5.167378 10 N 9.354062 11.797869 12.292409 11.747416 12.725760 11 C 6.834155 6.610747 4.506635 4.000177 3.129430 12 C 6.900790 6.810505 3.004916 4.229307 3.723962 13 C 4.674772 6.145335 2.759839 2.414663 2.475608 14 C 3.358185 4.913048 2.962707 1.379822 1.914649 15 C 3.713588 3.694848 2.420329 2.484793 2.961860 16 C 3.609521 2.337200 3.598727 2.812353 3.200841 17 C 4.722362 1.343727 3.984434 4.133233 4.414730 18 C 5.646674 2.403808 3.560238 5.049290 5.359415 19 C 5.833091 3.575944 2.341465 4.851924 5.129946 20 C 5.126790 4.059441 1.354107 3.792130 4.070788 21 C 2.870049 4.869832 3.257626 2.401662 3.216929 22 C 1.744090 5.042025 4.683791 2.908120 3.875443 23 C 1.715412 6.065287 7.077027 4.513219 5.439961 24 C 2.543862 6.208345 6.676887 4.944743 5.919674 25 C 3.990067 7.230747 7.727474 6.398917 7.376425 26 C 4.707695 8.084728 9.060938 7.371265 8.335129 27 C 6.081495 9.172605 10.102887 8.701567 9.672021 28 C 6.769286 9.493687 9.994008 9.168740 10.147323 29 C 6.299595 8.784930 8.808353 8.415627 9.384826 30 C 4.983984 7.643160 7.597543 7.032095 8.000714 31 C 8.199165 10.752525 11.250061 10.594955 11.573455 32 H 7.348288 6.913426 5.481553 4.582492 3.630790 33 H 7.407090 7.256097 2.722819 4.920361 4.568585 34 H 3.018988 2.587717 4.475008 2.443320 2.843020 35 H 6.279961 2.671054 4.491476 6.024798 6.383386 36 H 3.735305 5.613930 3.060462 3.328287 4.062845 37 H 2.445412 6.676678 8.112294 5.281770 6.153009 38 H 4.433767 8.072360 9.397431 7.233149 8.164638 39 H 6.778373 9.919176 11.115790 9.496813 10.454675 40 H 7.123290 9.275082 8.949868 9.027843 9.979260 41 H 4.916615 7.243057 6.675371 6.577023 7.518387 42 H 5.273357 6.493378 2.225706 3.351813 3.511001 43 H 4.671560 6.974384 3.801275 2.604186 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631977 6.149757 0.000000 10 N 15.705917 14.236569 13.662382 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204705 14.605945 13 C 3.609113 2.433019 1.453472 4.887415 12.313865 14 C 4.484045 2.893495 2.443257 3.775367 11.367906 15 C 4.974073 3.807953 3.319599 3.611056 10.982765 16 C 5.599181 4.308724 4.240188 4.037022 11.148573 17 C 6.198077 5.269858 5.174630 4.841714 11.403578 18 C 6.475143 5.939014 5.545601 5.117070 11.272026 19 C 5.720282 5.424996 4.768231 5.065564 11.466711 20 C 4.817864 4.332873 3.561523 4.532449 11.479164 21 C 5.799715 4.359282 3.772981 2.408598 9.944045 22 C 7.094275 5.403925 5.045812 1.298885 8.870303 23 C 9.187035 7.245256 7.168324 2.302650 7.767994 24 C 9.313551 7.569923 7.251206 1.377489 6.861097 25 C 10.645629 8.982816 8.577719 2.458129 5.386656 26 C 11.820883 10.043165 9.749499 3.742777 4.826613 27 C 13.056426 11.343073 10.980757 4.877947 3.505863 28 C 13.239022 11.693822 11.180682 5.071967 2.591308 29 C 12.209177 10.805582 10.182836 4.218836 3.507076 30 C 10.881576 9.433926 8.844781 2.834656 4.828398 31 C 14.598763 13.098545 12.548483 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594972 16.203911 33 H 2.148074 3.227087 2.129524 7.349035 14.523692 34 H 5.898957 4.286036 4.496367 4.125129 11.235863 35 H 7.515010 7.022006 6.627653 5.553730 11.027599 36 H 6.057248 4.903721 4.051112 2.561358 9.696414 37 H 10.039073 8.014598 8.054806 3.345516 7.736194 38 H 11.859225 9.957871 9.806445 4.102644 5.627230 39 H 13.964181 12.180580 11.887451 5.843177 3.487070 40 H 12.529885 11.279821 10.551534 4.847626 3.489266 41 H 10.106938 8.806846 8.110550 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952371 12.116583 43 H 4.151385 2.776222 2.082902 5.064224 12.354623 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612091 1.516165 0.000000 15 C 4.733865 4.148413 2.692118 1.562800 0.000000 16 C 5.135425 5.062741 3.899768 2.590203 1.481175 17 C 5.873290 5.756846 4.988721 3.820901 2.452508 18 C 6.446926 5.898196 5.303716 4.366318 2.817750 19 C 5.908802 4.980179 4.497921 3.874426 2.430282 20 C 4.962121 3.929155 3.172672 2.669600 1.471204 21 C 5.507347 4.805587 2.594816 1.469419 1.578237 22 C 6.626136 6.180049 3.870022 2.618386 2.688002 23 C 8.501444 8.398476 6.064269 4.790682 4.901799 24 C 8.810889 8.385424 6.021026 4.834206 4.745743 25 C 10.214052 9.657925 7.295288 6.185320 5.980041 26 C 11.294252 10.884064 8.492244 7.339923 7.191226 27 C 12.587412 12.074360 9.688759 8.585267 8.365408 28 C 12.907223 12.178741 9.850799 8.844017 8.517357 29 C 11.982254 11.103921 8.846886 7.919594 7.529593 30 C 10.617994 9.800992 7.521621 6.551888 6.203140 31 C 14.304297 13.514311 11.206624 10.236483 9.873618 32 H 1.080538 3.135850 4.464263 4.895189 5.516719 33 H 3.149724 1.079865 2.881251 4.052966 4.429366 34 H 5.197871 5.478170 4.174150 2.767360 2.220291 35 H 7.509685 6.948079 6.340769 5.367477 3.807618 36 H 5.982678 4.912566 2.752881 2.177942 2.208630 37 H 9.265398 9.315595 7.003099 5.730340 5.880438 38 H 11.218145 11.004188 8.611645 7.405235 7.360593 39 H 13.435036 13.015383 10.612766 9.482981 9.299245 40 H 12.413950 11.378523 9.215793 8.391885 7.930369 41 H 9.946792 8.985455 6.790970 5.916727 5.504250 42 H 4.147587 2.668042 1.085381 2.173689 2.899329 43 H 3.891547 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646717 2.647994 22 C 3.122324 4.173995 4.696524 4.618987 3.883265 23 C 4.786218 5.660618 6.399996 6.679886 6.159912 24 C 4.871950 5.629630 6.067503 6.226507 5.782661 25 C 6.121227 6.705879 6.956757 7.135491 6.839549 26 C 7.173894 7.732683 8.093644 8.394698 8.132294 27 C 8.379956 8.837837 9.065709 9.362248 9.189586 28 C 8.676005 9.047791 9.053141 9.244818 9.144813 29 C 7.835501 8.194341 8.057998 8.123279 8.022574 30 C 6.531764 6.990811 6.951234 6.992632 6.791915 31 C 10.036794 10.337405 10.259324 10.453222 10.421480 32 H 5.687594 6.360053 7.060144 6.670665 5.822033 33 H 5.510839 6.108043 5.998486 4.906510 3.911566 34 H 1.081342 2.107538 3.396083 3.843921 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391351 4.388036 3.711106 2.720456 37 H 5.619650 6.443304 7.270279 7.651879 7.172025 38 H 7.210850 7.831727 8.375024 8.754533 8.441057 39 H 9.229879 9.681166 9.979912 10.342309 10.178101 40 H 8.337631 8.617706 8.304322 8.276572 8.242178 41 H 5.999857 6.446888 6.264104 6.158202 5.942533 42 H 4.300111 5.231667 5.249865 4.237855 2.939466 43 H 4.683446 5.875085 6.284205 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346273 9.049095 9.481731 10.915904 33 H 5.014362 6.460995 8.788462 8.611998 9.788728 34 H 2.959984 3.087634 4.335750 4.719752 6.058500 35 H 4.902219 5.340560 6.806810 6.389185 7.097580 36 H 1.084787 2.123878 4.473734 3.903870 4.933684 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870286 5.066915 4.650972 3.402260 40 H 6.929259 6.142959 5.894766 4.629056 3.402271 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478417 6.206918 7.348784 43 H 3.054079 4.067474 6.032203 6.075726 7.344305 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929675 13.252100 13.650154 12.783018 11.407893 33 H 11.075736 12.195941 12.177823 11.026693 9.779162 34 H 6.969125 8.247121 8.713365 8.012072 6.689578 35 H 8.171639 9.030384 8.948840 7.984164 7.003305 36 H 6.264245 7.322203 7.297137 6.197571 4.909171 37 H 2.913293 4.249065 5.290679 5.314700 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628217 9.735044 9.742242 8.635583 7.371071 43 H 8.468421 9.671508 9.894828 8.958953 7.647863 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464780 4.164851 0.000000 34 H 10.104911 5.615486 6.075241 0.000000 35 H 10.069681 8.092439 6.992955 4.187331 0.000000 36 H 8.611038 6.910830 4.891508 3.968931 5.151656 37 H 6.630390 9.733332 9.761092 5.043112 7.621775 38 H 4.579740 11.774683 11.296371 6.846405 8.505959 39 H 2.672690 14.056939 13.177977 9.017505 9.920811 40 H 2.673502 13.263418 11.200766 8.633058 8.174149 41 H 4.595034 10.788730 8.889301 6.303703 6.365012 42 H 11.044044 5.197641 2.576499 4.785607 6.232283 43 H 11.248720 4.794997 3.549550 4.771995 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628217 2.245094 0.000000 39 H 8.326090 4.696558 2.451927 0.000000 40 H 6.506357 6.336503 4.950084 4.296197 0.000000 41 H 4.090005 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481377 8.878852 10.711919 8.882072 43 H 3.188509 6.905885 8.533023 10.555686 9.373315 41 42 43 41 H 0.000000 42 H 6.532784 0.000000 43 H 6.992916 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193387 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027451483 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000022 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 760 610. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3317 322. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001048 0.000000203 -0.000000421 2 9 0.000000617 0.000001952 -0.000000382 3 9 0.000001204 -0.000000289 0.000000616 4 8 -0.000000648 -0.000000149 -0.000000029 5 1 -0.000000526 -0.000000122 -0.000000273 6 7 0.000000598 -0.000000573 0.000000458 7 7 -0.000000071 -0.000000426 0.000000038 8 7 0.000000275 -0.000000656 0.000000367 9 7 -0.000000225 -0.000000235 -0.000000080 10 7 -0.000000299 -0.000000292 -0.000000334 11 6 0.000000200 -0.000000168 0.000000050 12 6 0.000000805 -0.000000690 0.000000445 13 6 0.000000224 -0.000000860 0.000000356 14 6 0.000000070 -0.000000254 0.000000068 15 6 0.000000483 0.000000243 0.000000008 16 6 0.000000210 0.000000843 -0.000000182 17 6 0.000000636 0.000001469 -0.000000149 18 6 0.000001220 0.000001025 0.000000068 19 6 0.000001577 0.000000764 0.000000371 20 6 0.000001330 0.000000258 0.000000243 21 6 0.000000082 -0.000000324 0.000000257 22 6 -0.000000330 -0.000000067 -0.000000087 23 6 -0.000001201 0.000000172 -0.000000394 24 6 -0.000000706 -0.000000006 -0.000000253 25 6 -0.000000661 -0.000000068 -0.000000185 26 6 -0.000001046 0.000000123 -0.000000430 27 6 -0.000001020 -0.000000176 -0.000000513 28 6 -0.000000459 -0.000000154 -0.000000266 29 6 0.000000050 -0.000000187 -0.000000145 30 6 -0.000000123 -0.000000226 0.000000010 31 6 -0.000000580 0.000000098 0.000000483 32 1 -0.000000059 -0.000000005 -0.000000002 33 1 0.000001167 -0.000000923 0.000000691 34 1 -0.000000186 0.000000889 -0.000000336 35 1 0.000001560 0.000001609 0.000000056 36 1 0.000000408 -0.000000603 0.000000299 37 1 -0.000001607 0.000000313 -0.000000665 38 1 -0.000001477 0.000000254 -0.000000578 39 1 -0.000001375 0.000000169 -0.000000488 40 1 0.000000349 -0.000000361 0.000000276 41 1 0.000000212 -0.000000336 0.000000213 42 1 0.000000585 -0.000001031 0.000000513 43 1 -0.000000219 -0.000001203 0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001952 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000070 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 33 88 104 106 130 DE= 5.00D-12 DEPred=-1.24D-11 R=-4.05D-01 Trust test=-4.05D-01 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00155 0.00247 0.00305 0.00331 0.00723 Eigenvalues --- 0.00982 0.01188 0.01535 0.01625 0.01827 Eigenvalues --- 0.01858 0.01942 0.01966 0.02006 0.02042 Eigenvalues --- 0.02118 0.02166 0.02177 0.02191 0.02205 Eigenvalues --- 0.02223 0.02234 0.02257 0.02299 0.02371 Eigenvalues --- 0.02462 0.02528 0.02552 0.02606 0.02752 Eigenvalues --- 0.02896 0.03530 0.03857 0.04828 0.05498 Eigenvalues --- 0.05693 0.05894 0.06432 0.06716 0.07495 Eigenvalues --- 0.07838 0.08486 0.09105 0.10007 0.11377 Eigenvalues --- 0.12756 0.13753 0.15237 0.15601 0.15790 Eigenvalues --- 0.15903 0.15943 0.15999 0.16013 0.16083 Eigenvalues --- 0.16278 0.17247 0.18976 0.20546 0.20733 Eigenvalues --- 0.21899 0.22231 0.22466 0.22637 0.23402 Eigenvalues --- 0.23688 0.24014 0.24326 0.24507 0.24845 Eigenvalues --- 0.24992 0.25547 0.25920 0.26963 0.27817 Eigenvalues --- 0.28793 0.29628 0.30613 0.31689 0.32377 Eigenvalues --- 0.33111 0.33531 0.34213 0.34583 0.35053 Eigenvalues --- 0.35146 0.35286 0.35392 0.35434 0.35476 Eigenvalues --- 0.35511 0.35614 0.35642 0.35884 0.35960 Eigenvalues --- 0.36063 0.36212 0.36505 0.39270 0.42118 Eigenvalues --- 0.42723 0.43043 0.43580 0.46123 0.46276 Eigenvalues --- 0.46865 0.47548 0.48379 0.48801 0.49304 Eigenvalues --- 0.50719 0.51169 0.51545 0.52301 0.53808 Eigenvalues --- 0.55051 0.55607 0.58721 0.59592 0.60876 Eigenvalues --- 0.64959 0.68818 1.19608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.08240276D-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: 0.23650 0.76350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 0.00000 2.53271 R12 2.74666 0.00000 -0.00000 0.00000 -0.00000 2.74666 R13 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-0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 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 0.000017 0.000004 NO Predicted change in Energy=-2.462446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704800 5.287710 7.303587 2 9 0 -1.133239 7.890952 3.766140 3 9 0 3.822584 9.715661 3.919579 4 8 0 3.136769 5.682795 4.877088 5 1 0 3.383854 5.429996 3.961537 6 7 0 5.344245 7.383671 0.976041 7 7 0 4.519332 5.987259 2.532660 8 7 0 5.005888 7.108933 3.116843 9 7 0 2.010132 7.549708 8.469476 10 7 0 -0.422612 9.362526 15.450271 11 6 0 4.742455 6.202937 1.250430 12 6 0 5.487708 7.927069 2.170917 13 6 0 4.928923 7.269562 4.559361 14 6 0 3.522457 6.995628 5.054910 15 6 0 2.376013 8.048011 4.911733 16 6 0 1.037592 7.525817 4.551426 17 6 0 0.081567 8.356581 4.102352 18 6 0 0.274788 9.788474 4.207915 19 6 0 1.550880 10.215989 4.186957 20 6 0 2.585950 9.400615 4.372446 21 6 0 3.025138 7.624234 6.286462 22 6 0 2.275306 6.935005 7.356406 23 6 0 1.066980 5.490196 8.883087 24 6 0 1.322292 6.746503 9.352207 25 6 0 0.939916 7.292738 10.667431 26 6 0 0.257145 6.517389 11.611089 27 6 0 -0.095473 7.044552 12.840473 28 6 0 0.233009 8.368268 13.148861 29 6 0 0.915222 9.152626 12.215194 30 6 0 1.262858 8.615118 10.987761 31 6 0 -0.129870 8.918743 14.422286 32 1 0 4.461231 5.483676 0.494693 33 1 0 5.921473 8.890507 2.393953 34 1 0 0.833431 6.470120 4.665987 35 1 0 -0.580723 10.406718 4.473369 36 1 0 3.628618 8.430191 6.690205 37 1 0 0.550494 4.677663 9.371306 38 1 0 -0.004190 5.489137 11.389792 39 1 0 -0.624203 6.436062 13.564846 40 1 0 1.169560 10.178674 12.454630 41 1 0 1.791125 9.216206 10.258678 42 1 0 5.264831 8.271448 4.807236 43 1 0 5.590743 6.540328 5.033380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229232 0.000000 3 F 5.961818 5.283303 0.000000 4 O 2.845088 4.933876 4.201330 0.000000 5 H 3.742828 5.147680 4.308267 0.981423 0.000000 6 N 7.594501 7.071052 4.051919 4.794173 4.071015 7 N 5.583252 6.090737 4.038563 2.738708 1.908283 8 N 5.634080 6.222702 2.973151 2.936994 2.482605 9 N 2.563037 5.667328 5.355175 4.202372 5.167379 10 N 9.354062 11.797858 12.292406 11.747418 12.725761 11 C 6.834156 6.610746 4.506634 4.000177 3.129430 12 C 6.900790 6.810505 3.004916 4.229308 3.723962 13 C 4.674771 6.145334 2.759838 2.414663 2.475608 14 C 3.358185 4.913047 2.962707 1.379821 1.914648 15 C 3.713591 3.694848 2.420329 2.484793 2.961861 16 C 3.609526 2.337200 3.598727 2.812353 3.200840 17 C 4.722368 1.343727 3.984434 4.133232 4.414728 18 C 5.646680 2.403808 3.560238 5.049289 5.359414 19 C 5.833096 3.575944 2.341465 4.851924 5.129944 20 C 5.126792 4.059440 1.354107 3.792130 4.070787 21 C 2.870049 4.869832 3.257625 2.401663 3.216929 22 C 1.744090 5.042026 4.683791 2.908121 3.875444 23 C 1.715412 6.065290 7.077027 4.513220 5.439962 24 C 2.543862 6.208345 6.676886 4.944744 5.919675 25 C 3.990067 7.230744 7.727472 6.398918 7.376425 26 C 4.707695 8.084743 9.060940 7.371265 8.335129 27 C 6.081495 9.172616 10.102888 8.701567 9.672022 28 C 6.769287 9.493678 9.994006 9.168741 10.147324 29 C 6.299595 8.784904 8.808348 8.415629 9.384827 30 C 4.983984 7.643135 7.597538 7.032097 8.000715 31 C 8.199165 10.752514 11.250058 10.594956 11.573456 32 H 7.348289 6.913424 5.481552 4.582492 3.630789 33 H 7.407090 7.256099 2.722821 4.920361 4.568585 34 H 3.018992 2.587717 4.475008 2.443320 2.843020 35 H 6.279968 2.671054 4.491476 6.024798 6.383385 36 H 3.735305 5.613931 3.060461 3.328287 4.062845 37 H 2.445412 6.676681 8.112294 5.281771 6.153010 38 H 4.433767 8.072394 9.397435 7.233148 8.164637 39 H 6.778373 9.919197 11.115793 9.496813 10.454675 40 H 7.123290 9.275043 8.949860 9.027845 9.979262 41 H 4.916615 7.243015 6.675362 6.577026 7.518388 42 H 5.273356 6.493378 2.225705 3.351813 3.511001 43 H 4.671557 6.974383 3.801274 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631977 6.149758 0.000000 10 N 15.705918 14.236570 13.662384 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204706 14.605946 13 C 3.609113 2.433019 1.453472 4.887415 12.313868 14 C 4.484045 2.893495 2.443258 3.775367 11.367907 15 C 4.974075 3.807953 3.319599 3.611054 10.982761 16 C 5.599183 4.308723 4.240188 4.037019 11.148566 17 C 6.198077 5.269856 5.174629 4.841713 11.403569 18 C 6.475143 5.939012 5.545600 5.117069 11.272017 19 C 5.720282 5.424994 4.768230 5.065564 11.466704 20 C 4.817865 4.332872 3.561523 4.532448 11.479159 21 C 5.799716 4.359281 3.772981 2.408598 9.944045 22 C 7.094276 5.403925 5.045812 1.298885 8.870303 23 C 9.187036 7.245256 7.168324 2.302650 7.767994 24 C 9.313552 7.569924 7.251207 1.377489 6.861097 25 C 10.645629 8.982817 8.577720 2.458129 5.386656 26 C 11.820884 10.043165 9.749497 3.742776 4.826613 27 C 13.056427 11.343073 10.980756 4.877947 3.505863 28 C 13.239022 11.693823 11.180683 5.071967 2.591308 29 C 12.209178 10.805583 10.182839 4.218836 3.507076 30 C 10.881577 9.433928 8.844784 2.834656 4.828398 31 C 14.598763 13.098545 12.548484 6.472234 1.157322 32 H 2.149742 2.100067 3.132695 8.594972 16.203911 33 H 2.148074 3.227087 2.129524 7.349035 14.523693 34 H 5.898959 4.286036 4.496368 4.125126 11.235855 35 H 7.515009 7.022004 6.627652 5.553730 11.027589 36 H 6.057248 4.903720 4.051112 2.561358 9.696415 37 H 10.039074 8.014599 8.054807 3.345516 7.736194 38 H 11.859225 9.957869 9.806441 4.102644 5.627230 39 H 13.964181 12.180579 11.887449 5.843177 3.487070 40 H 12.529886 11.279824 10.551539 4.847626 3.489266 41 H 10.106939 8.806848 8.110556 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952371 12.116586 43 H 4.151385 2.776222 2.082902 5.064226 12.354629 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612092 1.516165 0.000000 15 C 4.733865 4.148415 2.692118 1.562800 0.000000 16 C 5.135425 5.062743 3.899768 2.590203 1.481175 17 C 5.873288 5.756846 4.988720 3.820901 2.452508 18 C 6.446924 5.898196 5.303715 4.366318 2.817750 19 C 5.908800 4.980179 4.497920 3.874426 2.430282 20 C 4.962120 3.929156 3.172672 2.669600 1.471204 21 C 5.507348 4.805587 2.594816 1.469419 1.578237 22 C 6.626137 6.180050 3.870023 2.618386 2.688001 23 C 8.501445 8.398477 6.064269 4.790682 4.901800 24 C 8.810889 8.385425 6.021026 4.834207 4.745742 25 C 10.214052 9.657926 7.295289 6.185320 5.980039 26 C 11.294252 10.884063 8.492241 7.339922 7.191229 27 C 12.587412 12.074360 9.688757 8.585266 8.365410 28 C 12.907223 12.178742 9.850801 8.844018 8.517353 29 C 11.982254 11.103924 8.846893 7.919595 7.529584 30 C 10.617995 9.800995 7.521628 6.551889 6.203131 31 C 14.304298 13.514312 11.206627 10.236484 9.873613 32 H 1.080538 3.135850 4.464263 4.895189 5.516719 33 H 3.149723 1.079865 2.881251 4.052966 4.429368 34 H 5.197873 5.478172 4.174150 2.767360 2.220291 35 H 7.509683 6.948079 6.340768 5.367477 3.807618 36 H 5.982678 4.912567 2.752880 2.177942 2.208629 37 H 9.265399 9.315596 7.003099 5.730340 5.880439 38 H 11.218146 11.004186 8.611638 7.405233 7.360601 39 H 13.435036 13.015382 10.612761 9.482980 9.299250 40 H 12.413950 11.378527 9.215803 8.391887 7.930356 41 H 9.946792 8.985459 6.790981 5.916729 5.504235 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182352 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737818 4.070469 3.646718 2.647994 22 C 3.122324 4.173996 4.696526 4.618989 3.883265 23 C 4.786220 5.660621 6.400000 6.679889 6.159913 24 C 4.871949 5.629630 6.067504 6.226508 5.782661 25 C 6.121224 6.705877 6.956755 7.135490 6.839547 26 C 7.173902 7.732696 8.093658 8.394708 8.132299 27 C 8.379961 8.837846 9.065719 9.362256 9.189589 28 C 8.675999 9.047784 9.053135 9.244814 9.144809 29 C 7.835485 8.194320 8.057977 8.123263 8.022564 30 C 6.531748 6.990790 6.951213 6.992616 6.791904 31 C 10.036787 10.337397 10.259316 10.453216 10.421476 32 H 5.687594 6.360051 7.060142 6.670663 5.822032 33 H 5.510841 6.108044 5.998487 4.906511 3.911567 34 H 1.081342 2.107538 3.396083 3.843921 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391352 4.388037 3.711108 2.720457 37 H 5.619652 6.443307 7.270283 7.651882 7.172026 38 H 7.210868 7.831754 8.375052 8.754553 8.441068 39 H 9.229890 9.681183 9.979931 10.342322 10.178108 40 H 8.337608 8.617674 8.304287 8.276546 8.242162 41 H 5.999830 6.446852 6.264065 6.158172 5.942515 42 H 4.300111 5.231666 5.249864 4.237855 2.939466 43 H 4.683445 5.875084 6.284204 5.526971 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727548 3.025385 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772685 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346273 9.049096 9.481731 10.915904 33 H 5.014362 6.460996 8.788463 8.611999 9.788729 34 H 2.959983 3.087633 4.335751 4.719750 6.058496 35 H 4.902220 5.340562 6.806815 6.389187 7.097579 36 H 1.084787 2.123878 4.473733 3.903870 4.933684 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307095 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478416 6.206918 7.348785 43 H 3.054078 4.067474 6.032201 6.075726 7.344307 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929676 13.252100 13.650154 12.783017 11.407892 33 H 11.075735 12.195941 12.177824 11.026697 9.779165 34 H 6.969131 8.247124 8.713359 8.012057 6.689563 35 H 8.171656 9.030397 8.948832 7.984138 7.003279 36 H 6.264243 7.322202 7.297138 6.197575 4.909175 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628213 9.735041 9.742244 8.635590 7.371078 43 H 8.468415 9.671504 9.894832 8.958965 7.647875 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464782 4.164851 0.000000 34 H 10.104904 5.615487 6.075243 0.000000 35 H 10.069672 8.092436 6.992956 4.187331 0.000000 36 H 8.611039 6.910830 4.891509 3.968930 5.151658 37 H 6.630389 9.733333 9.761092 5.043113 7.621779 38 H 4.579740 11.774684 11.296367 6.846422 8.505992 39 H 2.672690 14.056941 13.177975 9.017514 9.920835 40 H 2.673503 13.263416 11.200771 8.633037 8.174107 41 H 4.595034 10.788728 8.889306 6.303679 6.364966 42 H 11.044047 5.197641 2.576499 4.785607 6.232283 43 H 11.248726 4.794997 3.549549 4.771994 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628213 2.245095 0.000000 39 H 8.326087 4.696559 2.451927 0.000000 40 H 6.506362 6.336502 4.950084 4.296197 0.000000 41 H 4.090012 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481377 8.878844 10.711914 8.882082 43 H 3.188508 6.905884 8.533009 10.555678 9.373333 41 42 43 41 H 0.000000 42 H 6.532796 0.000000 43 H 6.992937 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193388 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027722097 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000015 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1773 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2343 1823. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001062 0.000000282 -0.000000423 2 9 0.000000462 0.000001901 -0.000000455 3 9 0.000001352 -0.000000194 0.000000542 4 8 -0.000000666 -0.000000084 0.000000055 5 1 -0.000000522 -0.000000162 -0.000000330 6 7 0.000000653 -0.000000533 0.000000427 7 7 -0.000000050 -0.000000341 -0.000000000 8 7 0.000000229 -0.000000621 0.000000217 9 7 -0.000000229 -0.000000236 -0.000000082 10 7 -0.000000239 -0.000000392 -0.000000533 11 6 0.000000089 -0.000000353 0.000000104 12 6 0.000000865 -0.000000647 0.000000700 13 6 0.000000229 -0.000000913 0.000000425 14 6 0.000000071 -0.000000158 0.000000062 15 6 0.000000390 0.000000003 -0.000000073 16 6 0.000000315 0.000000789 -0.000000108 17 6 0.000000802 0.000001587 -0.000000040 18 6 0.000001245 0.000001023 0.000000042 19 6 0.000001481 0.000000751 0.000000359 20 6 0.000001185 0.000000244 0.000000332 21 6 0.000000100 -0.000000340 0.000000244 22 6 -0.000000288 -0.000000060 -0.000000164 23 6 -0.000001204 0.000000123 -0.000000358 24 6 -0.000000721 -0.000000016 -0.000000277 25 6 -0.000000665 -0.000000070 -0.000000200 26 6 -0.000001122 0.000000129 -0.000000351 27 6 -0.000000992 0.000000043 -0.000000523 28 6 -0.000000485 -0.000000127 -0.000000171 29 6 -0.000000013 -0.000000363 0.000000007 30 6 -0.000000073 -0.000000143 0.000000073 31 6 -0.000000561 0.000000107 0.000000430 32 1 -0.000000055 -0.000000004 -0.000000054 33 1 0.000001162 -0.000000936 0.000000639 34 1 -0.000000176 0.000000954 -0.000000343 35 1 0.000001575 0.000001624 0.000000052 36 1 0.000000406 -0.000000596 0.000000272 37 1 -0.000001605 0.000000293 -0.000000661 38 1 -0.000001543 0.000000239 -0.000000616 39 1 -0.000001424 0.000000171 -0.000000543 40 1 0.000000417 -0.000000385 0.000000272 41 1 0.000000269 -0.000000349 0.000000228 42 1 0.000000589 -0.000001052 0.000000517 43 1 -0.000000191 -0.000001189 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000054 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 33 104 106 131 DE= -8.64D-12 DEPred=-2.46D-11 R= 3.51D-01 Trust test= 3.51D-01 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00126 0.00215 0.00294 0.00327 0.00667 Eigenvalues --- 0.00983 0.01182 0.01523 0.01633 0.01827 Eigenvalues --- 0.01857 0.01959 0.01974 0.02006 0.02045 Eigenvalues --- 0.02118 0.02166 0.02175 0.02196 0.02203 Eigenvalues --- 0.02218 0.02234 0.02260 0.02297 0.02364 Eigenvalues --- 0.02463 0.02526 0.02561 0.02603 0.02729 Eigenvalues --- 0.02913 0.03528 0.03812 0.04808 0.05531 Eigenvalues --- 0.05657 0.05875 0.06392 0.06722 0.07532 Eigenvalues --- 0.07890 0.08567 0.09084 0.09849 0.11565 Eigenvalues --- 0.12794 0.13673 0.15229 0.15689 0.15771 Eigenvalues --- 0.15900 0.15947 0.16000 0.16014 0.16096 Eigenvalues --- 0.16283 0.17394 0.19066 0.20469 0.20837 Eigenvalues --- 0.21917 0.22245 0.22462 0.22601 0.23410 Eigenvalues --- 0.23586 0.24053 0.24420 0.24469 0.24892 Eigenvalues --- 0.24988 0.25868 0.25949 0.27210 0.27923 Eigenvalues --- 0.28958 0.29643 0.31188 0.31611 0.32361 Eigenvalues --- 0.33126 0.33652 0.34377 0.34574 0.34978 Eigenvalues --- 0.35144 0.35284 0.35392 0.35436 0.35475 Eigenvalues --- 0.35483 0.35609 0.35651 0.35880 0.35944 Eigenvalues --- 0.36069 0.36152 0.36541 0.39284 0.42075 Eigenvalues --- 0.42735 0.42829 0.43808 0.46197 0.46384 Eigenvalues --- 0.46855 0.47646 0.48440 0.48826 0.49586 Eigenvalues --- 0.51000 0.51211 0.51756 0.52253 0.53818 Eigenvalues --- 0.55118 0.55679 0.58820 0.59661 0.61459 Eigenvalues --- 0.64874 0.68815 1.22124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.51323772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78149 0.21851 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 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-0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.284498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704800 5.287713 7.303585 2 9 0 -1.133238 7.890952 3.766142 3 9 0 3.822584 9.715666 3.919581 4 8 0 3.136772 5.682796 4.877091 5 1 0 3.383859 5.429993 3.961542 6 7 0 5.344234 7.383669 0.976039 7 7 0 4.519342 5.987251 2.532664 8 7 0 5.005888 7.108932 3.116843 9 7 0 2.010130 7.549710 8.469475 10 7 0 -0.422609 9.362522 15.450273 11 6 0 4.742458 6.202929 1.250433 12 6 0 5.487697 7.927072 2.170914 13 6 0 4.928925 7.269563 4.559361 14 6 0 3.522459 6.995630 5.054911 15 6 0 2.376015 8.048011 4.911730 16 6 0 1.037593 7.525816 4.551425 17 6 0 0.081568 8.356581 4.102354 18 6 0 0.274788 9.788473 4.207918 19 6 0 1.550880 10.215990 4.186960 20 6 0 2.585951 9.400616 4.372446 21 6 0 3.025140 7.624236 6.286462 22 6 0 2.275306 6.935008 7.356405 23 6 0 1.066980 5.490198 8.883086 24 6 0 1.322291 6.746505 9.352205 25 6 0 0.939914 7.292740 10.667429 26 6 0 0.257139 6.517391 11.611085 27 6 0 -0.095478 7.044552 12.840469 28 6 0 0.233009 8.368266 13.148861 29 6 0 0.915227 9.152624 12.215197 30 6 0 1.262861 8.615118 10.987762 31 6 0 -0.129868 8.918741 14.422287 32 1 0 4.461240 5.483664 0.494698 33 1 0 5.921451 8.890515 2.393945 34 1 0 0.833434 6.470120 4.665984 35 1 0 -0.580723 10.406718 4.473374 36 1 0 3.628618 8.430195 6.690203 37 1 0 0.550495 4.677664 9.371304 38 1 0 -0.004201 5.489140 11.389785 39 1 0 -0.624211 6.436063 13.564840 40 1 0 1.169569 10.178671 12.454635 41 1 0 1.791132 9.216205 10.258682 42 1 0 5.264833 8.271450 4.807234 43 1 0 5.590747 6.540331 5.033381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229228 0.000000 3 F 5.961817 5.283304 0.000000 4 O 2.845084 4.933878 4.201334 0.000000 5 H 3.742825 5.147686 4.308275 0.981424 0.000000 6 N 7.594494 7.071044 4.051921 4.794170 4.071013 7 N 5.583251 6.090748 4.038575 2.738710 1.908284 8 N 5.634077 6.222702 2.973157 2.936994 2.482605 9 N 2.563037 5.667323 5.355174 4.202370 5.167378 10 N 9.354062 11.797857 12.292406 11.747415 12.725759 11 C 6.834152 6.610750 4.506644 4.000177 3.129430 12 C 6.900785 6.810495 3.004914 4.229304 3.723960 13 C 4.674771 6.145336 2.759842 2.414663 2.475608 14 C 3.358184 4.913049 2.962709 1.379822 1.914650 15 C 3.713589 3.694848 2.420330 2.484793 2.961862 16 C 3.609523 2.337200 3.598728 2.812353 3.200844 17 C 4.722364 1.343727 3.984435 4.133234 4.414734 18 C 5.646674 2.403808 3.560238 5.049290 5.359419 19 C 5.833091 3.575945 2.341465 4.851926 5.129951 20 C 5.126790 4.059441 1.354107 3.792132 4.070792 21 C 2.870048 4.869831 3.257625 2.401662 3.216930 22 C 1.744089 5.042023 4.683790 2.908119 3.875443 23 C 1.715412 6.065286 7.077027 4.513217 5.439959 24 C 2.543862 6.208340 6.676885 4.944741 5.919673 25 C 3.990067 7.230739 7.727471 6.398915 7.376423 26 C 4.707695 8.084736 9.060938 7.371262 8.335126 27 C 6.081494 9.172609 10.102886 8.701564 9.672019 28 C 6.769286 9.493676 9.994005 9.168739 10.147322 29 C 6.299595 8.784905 8.808347 8.415626 9.384825 30 C 4.983984 7.643135 7.597537 7.032095 8.000714 31 C 8.199165 10.752513 11.250058 10.594954 11.573454 32 H 7.348285 6.913434 5.481564 4.582493 3.630790 33 H 7.407084 7.256080 2.722808 4.920357 4.568582 34 H 3.018990 2.587717 4.475009 2.443320 2.843022 35 H 6.279962 2.671054 4.491476 6.024798 6.383391 36 H 3.735305 5.613929 3.060459 3.328287 4.062845 37 H 2.445413 6.676677 8.112294 5.281767 6.153006 38 H 4.433767 8.072382 9.397433 7.233145 8.164634 39 H 6.778372 9.919189 11.115791 9.496810 10.454671 40 H 7.123290 9.275047 8.949861 9.027843 9.979261 41 H 4.916615 7.243019 6.675363 6.577025 7.518388 42 H 5.273356 6.493378 2.225707 3.351813 3.511001 43 H 4.671559 6.974386 3.801277 2.604187 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203377 6.631979 6.149757 0.000000 10 N 15.705915 14.236571 13.662384 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436852 12 C 1.320452 2.198062 1.340252 7.204702 14.605944 13 C 3.609113 2.433019 1.453472 4.887417 12.313869 14 C 4.484042 2.893498 2.443256 3.775367 11.367907 15 C 4.974067 3.807957 3.319596 3.611056 10.982765 16 C 5.599173 4.308730 4.240186 4.037018 11.148568 17 C 6.198069 5.269867 5.174630 4.841708 11.403568 18 C 6.475138 5.939024 5.545601 5.117063 11.272015 19 C 5.720279 5.425007 4.768233 5.065559 11.466703 20 C 4.817861 4.332882 3.561524 4.532446 11.479161 21 C 5.799712 4.359284 3.772981 2.408598 9.944046 22 C 7.094271 5.403926 5.045811 1.298885 8.870303 23 C 9.187030 7.245255 7.168322 2.302650 7.767993 24 C 9.313548 7.569924 7.251206 1.377489 6.861097 25 C 10.645625 8.982817 8.577719 2.458129 5.386656 26 C 11.820879 10.043164 9.749496 3.742776 4.826613 27 C 13.056422 11.343073 10.980755 4.877946 3.505863 28 C 13.239020 11.693824 11.180683 5.071967 2.591308 29 C 12.209176 10.805585 10.182839 4.218836 3.507076 30 C 10.881575 9.433930 8.844784 2.834656 4.828398 31 C 14.598761 13.098547 12.548485 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594972 16.203911 33 H 2.148073 3.227087 2.129525 7.349031 14.523691 34 H 5.898948 4.286040 4.496364 4.125127 11.235859 35 H 7.515005 7.022016 6.627654 5.553723 11.027586 36 H 6.057246 4.903723 4.051112 2.561360 9.696416 37 H 10.039067 8.014597 8.054804 3.345517 7.736194 38 H 11.859219 9.957868 9.806440 4.102644 5.627230 39 H 13.964176 12.180579 11.887448 5.843177 3.487070 40 H 12.529885 11.279827 10.551540 4.847626 3.489266 41 H 10.106937 8.806852 8.110556 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952374 12.116588 43 H 4.151386 2.776219 2.082903 5.064228 12.354629 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612087 1.516165 0.000000 15 C 4.733865 4.148405 2.692118 1.562799 0.000000 16 C 5.135426 5.062732 3.899768 2.590204 1.481175 17 C 5.873293 5.756837 4.988721 3.820902 2.452508 18 C 6.446931 5.898188 5.303717 4.366319 2.817750 19 C 5.908809 4.980173 4.497922 3.874427 2.430282 20 C 4.962126 3.929148 3.172673 2.669601 1.471204 21 C 5.507348 4.805583 2.594816 1.469419 1.578238 22 C 6.626135 6.180045 3.870023 2.618385 2.688002 23 C 8.501441 8.398472 6.064269 4.790681 4.901800 24 C 8.810887 8.385421 6.021027 4.834206 4.745743 25 C 10.214051 9.657922 7.295289 6.185320 5.980041 26 C 11.294250 10.884060 8.492242 7.339922 7.191230 27 C 12.587410 12.074356 9.688757 8.585266 8.365412 28 C 12.907223 12.178740 9.850802 8.844018 8.517357 29 C 11.982255 11.103921 8.846893 7.919595 7.529588 30 C 10.617995 9.800992 7.521628 6.551889 6.203135 31 C 14.304298 13.514310 11.206628 10.236484 9.873617 32 H 1.080538 3.135850 4.464264 4.895190 5.516721 33 H 3.149724 1.079865 2.881252 4.052960 4.429353 34 H 5.197870 5.478161 4.174150 2.767360 2.220290 35 H 7.509690 6.948071 6.340770 5.367478 3.807618 36 H 5.982679 4.912564 2.752881 2.177942 2.208630 37 H 9.265394 9.315590 7.003099 5.730339 5.880439 38 H 11.218142 11.004182 8.611639 7.405233 7.360600 39 H 13.435033 13.015379 10.612762 9.482979 9.299250 40 H 12.413952 11.378525 9.215803 8.391887 7.930362 41 H 9.946794 8.985458 6.790981 5.916730 5.504240 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891546 3.182355 1.092924 2.117918 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737816 4.070466 3.646716 2.647993 22 C 3.122323 4.173992 4.696521 4.618984 3.883264 23 C 4.786219 5.660617 6.399994 6.679885 6.159912 24 C 4.871948 5.629625 6.067497 6.226503 5.782659 25 C 6.121223 6.705873 6.956749 7.135485 6.839546 26 C 7.173899 7.732689 8.093649 8.394702 8.132296 27 C 8.379960 8.837840 9.065712 9.362250 9.189587 28 C 8.676001 9.047782 9.053131 9.244811 9.144809 29 C 7.835488 8.194320 8.057976 8.123262 8.022565 30 C 6.531750 6.990790 6.951211 6.992614 6.791905 31 C 10.036789 10.337396 10.259314 10.453214 10.421477 32 H 5.687598 6.360060 7.060153 6.670675 5.822041 33 H 5.510825 6.108026 5.998469 4.906494 3.911551 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391349 4.388033 3.711103 2.720454 37 H 5.619650 6.443303 7.270277 7.651878 7.172025 38 H 7.210863 7.831744 8.375040 8.754545 8.441064 39 H 9.229887 9.681176 9.979922 10.342316 10.178105 40 H 8.337613 8.617677 8.304289 8.276547 8.242165 41 H 5.999835 6.446855 6.264067 6.158173 5.942518 42 H 4.300111 5.231667 5.249865 4.237856 2.939467 43 H 4.683447 5.875086 6.284206 5.526973 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339476 7.346273 9.049093 9.481730 10.915903 33 H 5.014356 6.460990 8.788458 8.611994 9.788725 34 H 2.959984 3.087634 4.335751 4.719750 6.058497 35 H 4.902218 5.340557 6.806809 6.389180 7.097571 36 H 1.084787 2.123879 4.473735 3.903871 4.933686 37 H 4.931775 3.482872 1.079503 2.208198 2.944522 38 H 6.307095 4.853332 2.725980 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453726 3.723104 4.037300 2.672252 2.142747 42 H 2.761019 4.149894 6.478418 6.206920 7.348788 43 H 3.054080 4.067476 6.032203 6.075728 7.344308 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252099 13.650154 12.783019 11.407893 33 H 11.075731 12.195937 12.177821 11.026693 9.779161 34 H 6.969130 8.247124 8.713362 8.012062 6.689567 35 H 8.171646 9.030388 8.948828 7.984137 7.003277 36 H 6.264245 7.322203 7.297140 6.197576 4.909176 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628216 9.735044 9.742246 8.635592 7.371079 43 H 8.468417 9.671506 9.894833 8.958965 7.647875 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464779 4.164852 0.000000 34 H 10.104907 5.615487 6.075228 0.000000 35 H 10.069668 8.092448 6.992937 4.187331 0.000000 36 H 8.611040 6.910832 4.891504 3.968931 5.151653 37 H 6.630390 9.733329 9.761087 5.043113 7.621773 38 H 4.579741 11.774681 11.296363 6.846418 8.505979 39 H 2.672691 14.056938 13.177971 9.017513 9.920824 40 H 2.673503 13.263419 11.200768 8.633043 8.174109 41 H 4.595034 10.788732 8.889303 6.303685 6.364967 42 H 11.044050 5.197641 2.576500 4.785607 6.232283 43 H 11.248726 4.794995 3.549557 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628215 2.245094 0.000000 39 H 8.326089 4.696558 2.451927 0.000000 40 H 6.506363 6.336503 4.950084 4.296198 0.000000 41 H 4.090013 4.788004 4.288779 4.949116 2.476871 42 H 2.499595 7.481378 8.878847 10.711917 8.882084 43 H 3.188511 6.905885 8.533013 10.555680 9.373332 41 42 43 41 H 0.000000 42 H 6.532798 0.000000 43 H 6.992936 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193389 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029419265 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2264 209. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1861 1236. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001065 -0.000000025 -0.000000405 2 9 0.000000577 0.000001921 -0.000000344 3 9 0.000001382 -0.000000374 0.000000519 4 8 -0.000000475 -0.000000126 -0.000000369 5 1 -0.000000576 0.000000033 0.000000027 6 7 0.000000835 -0.000000436 0.000000366 7 7 -0.000000343 -0.000000381 0.000000140 8 7 0.000000511 -0.000000687 0.000000368 9 7 -0.000000199 -0.000000100 0.000000085 10 7 -0.000000516 0.000000057 0.000000431 11 6 0.000000215 -0.000000099 0.000000150 12 6 0.000000690 -0.000000817 0.000000254 13 6 0.000000023 -0.000000759 0.000000213 14 6 -0.000000079 -0.000000503 0.000000121 15 6 0.000000521 0.000000453 0.000000283 16 6 0.000000286 0.000000899 -0.000000210 17 6 0.000000708 0.000001113 -0.000000257 18 6 0.000001431 0.000001510 0.000000098 19 6 0.000001523 0.000000638 0.000000284 20 6 0.000000999 0.000000120 0.000000413 21 6 0.000000062 -0.000000223 -0.000000017 22 6 -0.000000407 -0.000000191 -0.000000015 23 6 -0.000001163 0.000000238 -0.000000598 24 6 -0.000000649 0.000000001 -0.000000241 25 6 -0.000000586 -0.000000007 -0.000000227 26 6 -0.000001093 0.000000089 -0.000000465 27 6 -0.000001066 0.000000246 -0.000000193 28 6 -0.000000523 -0.000000087 -0.000000061 29 6 -0.000000098 -0.000000231 0.000000258 30 6 -0.000000117 -0.000000318 0.000000019 31 6 -0.000000215 -0.000000526 -0.000000856 32 1 -0.000000085 -0.000000020 0.000000028 33 1 0.000001225 -0.000001007 0.000000773 34 1 -0.000000198 0.000000913 -0.000000369 35 1 0.000001540 0.000001520 0.000000075 36 1 0.000000386 -0.000000611 0.000000377 37 1 -0.000001603 0.000000359 -0.000000675 38 1 -0.000001494 0.000000261 -0.000000619 39 1 -0.000001356 0.000000222 -0.000000583 40 1 0.000000364 -0.000000474 0.000000242 41 1 0.000000265 -0.000000355 0.000000164 42 1 0.000000587 -0.000000991 0.000000523 43 1 -0.000000224 -0.000001243 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000577 RMS 0.000000074 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 33 73 88 104 106 132 DE= 0.00D+00 DEPred=-4.28D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00119 0.00227 0.00297 0.00417 0.00763 Eigenvalues --- 0.01028 0.01291 0.01531 0.01650 0.01830 Eigenvalues --- 0.01877 0.01985 0.02001 0.02027 0.02069 Eigenvalues --- 0.02118 0.02167 0.02175 0.02195 0.02213 Eigenvalues --- 0.02229 0.02235 0.02263 0.02328 0.02417 Eigenvalues --- 0.02487 0.02524 0.02571 0.02604 0.02743 Eigenvalues --- 0.03083 0.03621 0.03832 0.04873 0.05545 Eigenvalues --- 0.05707 0.05924 0.06506 0.06727 0.07514 Eigenvalues --- 0.07881 0.08592 0.09095 0.09881 0.11534 Eigenvalues --- 0.13046 0.13838 0.15232 0.15713 0.15797 Eigenvalues --- 0.15909 0.15946 0.16000 0.16017 0.16104 Eigenvalues --- 0.16332 0.17385 0.19136 0.20641 0.20972 Eigenvalues --- 0.21945 0.22293 0.22553 0.22725 0.23421 Eigenvalues --- 0.23805 0.24071 0.24404 0.24553 0.24899 Eigenvalues --- 0.24997 0.25789 0.25932 0.27700 0.28150 Eigenvalues --- 0.28779 0.29661 0.30946 0.31770 0.32338 Eigenvalues --- 0.33133 0.33663 0.34357 0.34672 0.35025 Eigenvalues --- 0.35170 0.35300 0.35389 0.35454 0.35477 Eigenvalues --- 0.35528 0.35614 0.35702 0.35889 0.35967 Eigenvalues --- 0.36067 0.36280 0.36555 0.39523 0.42258 Eigenvalues --- 0.42675 0.42746 0.43689 0.46197 0.46376 Eigenvalues --- 0.46868 0.47817 0.48368 0.48830 0.49741 Eigenvalues --- 0.50969 0.51352 0.51664 0.52339 0.53853 Eigenvalues --- 0.55344 0.55692 0.58873 0.59760 0.61711 Eigenvalues --- 0.65116 0.68983 1.21458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-6.26217101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.18709945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 0.00000 -0.00000 -0.00000 2.60749 R7 2.55747 -0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 -0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98243 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 0.00000 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-0.20589 D60 -2.56108 -0.00000 0.00000 -0.00000 -0.00000 -2.56108 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 0.00000 0.00000 -0.00000 -0.00000 -0.20196 D65 -0.02055 0.00000 0.00000 0.00000 0.00000 -0.02055 D66 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 -0.00000 0.00000 0.00000 0.00000 -2.83982 D68 0.48939 -0.00000 0.00000 0.00000 0.00000 0.48939 D69 0.49329 0.00000 0.00000 0.00000 0.00000 0.49330 D70 -2.46069 0.00000 0.00000 0.00000 0.00000 -2.46068 D71 -0.26550 -0.00000 0.00000 -0.00000 -0.00000 -0.26551 D72 2.67514 -0.00000 0.00000 -0.00000 -0.00000 2.67513 D73 2.74838 -0.00000 0.00000 -0.00000 -0.00000 2.74838 D74 -0.24435 0.00000 0.00000 0.00000 0.00000 -0.24435 D75 -0.10658 0.00000 0.00000 0.00001 0.00001 -0.10657 D76 3.00917 -0.00000 0.00000 0.00001 0.00001 3.00918 D77 1.22915 0.00000 0.00000 0.00001 0.00001 1.22916 D78 -1.93828 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-0.00000 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13993 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.821802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704804 5.287706 7.303588 2 9 0 -1.133238 7.890978 3.766153 3 9 0 3.822597 9.715657 3.919581 4 8 0 3.136761 5.682792 4.877084 5 1 0 3.383836 5.429997 3.961529 6 7 0 5.344253 7.383666 0.976038 7 7 0 4.519312 5.987262 2.532650 8 7 0 5.005883 7.108926 3.116839 9 7 0 2.010133 7.549704 8.469476 10 7 0 -0.422631 9.362531 15.450262 11 6 0 4.742442 6.202941 1.250422 12 6 0 5.487721 7.927058 2.170917 13 6 0 4.928923 7.269550 4.559357 14 6 0 3.522456 6.995623 5.054908 15 6 0 2.376018 8.048013 4.911737 16 6 0 1.037592 7.525828 4.551433 17 6 0 0.081572 8.356599 4.102363 18 6 0 0.274802 9.788490 4.207928 19 6 0 1.550897 10.215996 4.186967 20 6 0 2.585963 9.400617 4.372451 21 6 0 3.025144 7.624229 6.286463 22 6 0 2.275309 6.935001 7.356407 23 6 0 1.066983 5.490193 8.883088 24 6 0 1.322294 6.746500 9.352207 25 6 0 0.939916 7.292736 10.667430 26 6 0 0.257183 6.517373 11.611105 27 6 0 -0.095439 7.044538 12.840487 28 6 0 0.232999 8.368269 13.148856 29 6 0 0.915175 9.152641 12.215173 30 6 0 1.262815 8.615131 10.987741 31 6 0 -0.129884 8.918747 14.422279 32 1 0 4.461209 5.483687 0.494682 33 1 0 5.921501 8.890487 2.393957 34 1 0 0.833425 6.470133 4.665993 35 1 0 -0.580705 10.406739 4.473387 36 1 0 3.628629 8.430181 6.690208 37 1 0 0.550494 4.677661 9.371306 38 1 0 -0.004115 5.489108 11.389824 39 1 0 -0.624138 6.436038 13.564874 40 1 0 1.169480 10.178701 12.454594 41 1 0 1.791054 9.216229 10.258647 42 1 0 5.264837 8.271433 4.807235 43 1 0 5.590740 6.540311 5.033373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229240 0.000000 3 F 5.961820 5.283303 0.000000 4 O 2.845086 4.933876 4.201331 0.000000 5 H 3.742826 5.147674 4.308266 0.981423 0.000000 6 N 7.594506 7.071067 4.051921 4.794179 4.071021 7 N 5.583250 6.090729 4.038554 2.738707 1.908283 8 N 5.634078 6.222702 2.973148 2.936995 2.482608 9 N 2.563037 5.667319 5.355177 4.202372 5.167379 10 N 9.354062 11.797832 12.292406 11.747418 12.725761 11 C 6.834158 6.610747 4.506628 4.000180 3.129434 12 C 6.900793 6.810519 3.004921 4.229312 3.723968 13 C 4.674768 6.145334 2.759838 2.414663 2.475611 14 C 3.358184 4.913047 2.962707 1.379822 1.914649 15 C 3.713594 3.694848 2.420330 2.484794 2.961857 16 C 3.609532 2.337200 3.598727 2.812354 3.200836 17 C 4.722376 1.343727 3.984434 4.133233 4.414723 18 C 5.646687 2.403808 3.560238 5.049290 5.359409 19 C 5.833101 3.575944 2.341465 4.851924 5.129939 20 C 5.126796 4.059441 1.354107 3.792130 4.070784 21 C 2.870049 4.869832 3.257627 2.401663 3.216929 22 C 1.744090 5.042024 4.683793 2.908121 3.875443 23 C 1.715412 6.065292 7.077030 4.513219 5.439961 24 C 2.543862 6.208339 6.676888 4.944744 5.919674 25 C 3.990067 7.230732 7.727474 6.398918 7.376425 26 C 4.707695 8.084760 9.060945 7.371264 8.335128 27 C 6.081495 9.172624 10.102893 8.701566 9.672021 28 C 6.769286 9.493658 9.994007 9.168742 10.147324 29 C 6.299595 8.784858 8.808344 8.415631 9.384828 30 C 4.983984 7.643089 7.597534 7.032099 8.000716 31 C 8.199165 10.752491 11.250059 10.594957 11.573456 32 H 7.348291 6.913422 5.481544 4.582495 3.630792 33 H 7.407094 7.256120 2.722835 4.920366 4.568591 34 H 3.018997 2.587716 4.475009 2.443321 2.843017 35 H 6.279975 2.671054 4.491476 6.024798 6.383380 36 H 3.735303 5.613930 3.060464 3.328287 4.062846 37 H 2.445413 6.676683 8.112297 5.281770 6.153009 38 H 4.433767 8.072438 9.397444 7.233145 8.164635 39 H 6.778373 9.919222 11.115800 9.496812 10.454673 40 H 7.123290 9.274977 8.949853 9.027848 9.979264 41 H 4.916615 7.242945 6.675353 6.577030 7.518390 42 H 5.273352 6.493378 2.225706 3.351813 3.511003 43 H 4.671552 6.974383 3.801274 2.604185 2.692967 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355049 0.000000 9 N 8.203385 6.631976 6.149758 0.000000 10 N 15.705922 14.236570 13.662387 7.611574 0.000000 11 C 1.353356 1.319247 2.091344 7.835434 15.436853 12 C 1.320452 2.198062 1.340252 7.204711 14.605952 13 C 3.609113 2.433020 1.453472 4.887417 12.313874 14 C 4.484050 2.893493 2.443258 3.775367 11.367908 15 C 4.974082 3.807946 3.319598 3.611051 10.982755 16 C 5.599194 4.308716 4.240189 4.037012 11.148552 17 C 6.198089 5.269847 5.174629 4.841705 11.403550 18 C 6.475154 5.939002 5.545599 5.117063 11.271998 19 C 5.720289 5.424983 4.768227 5.065560 11.466692 20 C 4.817870 4.332863 3.561520 4.532446 11.479154 21 C 5.799720 4.359279 3.772981 2.408598 9.944046 22 C 7.094280 5.403923 5.045812 1.298885 8.870303 23 C 9.187040 7.245255 7.168324 2.302650 7.767994 24 C 9.313557 7.569922 7.251207 1.377489 6.861097 25 C 10.645634 8.982816 8.577721 2.458129 5.386656 26 C 11.820888 10.043162 9.749495 3.742776 4.826613 27 C 13.056431 11.343071 10.980754 4.877947 3.505863 28 C 13.239027 11.693823 11.180686 5.071967 2.591308 29 C 12.209183 10.805585 10.182845 4.218836 3.507076 30 C 10.881582 9.433930 8.844790 2.834656 4.828398 31 C 14.598768 13.098546 12.548487 6.472234 1.157322 32 H 2.149742 2.100067 3.132695 8.594972 16.203910 33 H 2.148074 3.227087 2.129524 7.349042 14.523702 34 H 5.898972 4.286032 4.496370 4.125118 11.235840 35 H 7.515021 7.021994 6.627651 5.553721 11.027563 36 H 6.057251 4.903718 4.051112 2.561360 9.696419 37 H 10.039079 8.014598 8.054806 3.345516 7.736194 38 H 11.859229 9.957864 9.806435 4.102643 5.627230 39 H 13.964185 12.180576 11.887445 5.843177 3.487070 40 H 12.529891 11.279827 10.551548 4.847626 3.489266 41 H 10.106944 8.806852 8.110565 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952373 12.116592 43 H 4.151382 2.776227 2.082903 5.064230 12.354640 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073184 3.612097 1.516165 0.000000 15 C 4.733865 4.148423 2.692117 1.562799 0.000000 16 C 5.135427 5.062755 3.899768 2.590203 1.481176 17 C 5.873289 5.756860 4.988720 3.820901 2.452508 18 C 6.446922 5.898208 5.303715 4.366318 2.817750 19 C 5.908796 4.980189 4.497919 3.874425 2.430281 20 C 4.962117 3.929164 3.172671 2.669600 1.471204 21 C 5.507348 4.805592 2.594815 1.469419 1.578236 22 C 6.626138 6.180054 3.870022 2.618386 2.688001 23 C 8.501447 8.398480 6.064268 4.790681 4.901801 24 C 8.810891 8.385429 6.021027 4.834207 4.745740 25 C 10.214054 9.657931 7.295291 6.185320 5.980037 26 C 11.294254 10.884066 8.492236 7.339921 7.191235 27 C 12.587414 12.074363 9.688754 8.585266 8.365413 28 C 12.907225 12.178748 9.850805 8.844019 8.517348 29 C 11.982256 11.103932 8.846904 7.919597 7.529571 30 C 10.617996 9.801003 7.521639 6.551892 6.203118 31 C 14.304299 13.514318 11.206632 10.236485 9.873608 32 H 1.080538 3.135849 4.464264 4.895189 5.516717 33 H 3.149723 1.079865 2.881250 4.052972 4.429382 34 H 5.197877 5.478184 4.174151 2.767360 2.220291 35 H 7.509681 6.948091 6.340768 5.367477 3.807617 36 H 5.982679 4.912570 2.752880 2.177942 2.208630 37 H 9.265401 9.315599 7.003098 5.730340 5.880440 38 H 11.218147 11.004185 8.611626 7.405231 7.360614 39 H 13.435038 13.015383 10.612754 9.482979 9.299257 40 H 12.413951 11.378537 9.215819 8.391890 7.930338 41 H 9.946794 8.985470 6.791000 5.916733 5.504212 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891548 3.182347 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762847 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737817 4.070469 3.646718 2.647995 22 C 3.122322 4.173994 4.696525 4.618988 3.883266 23 C 4.786221 5.660623 6.400003 6.679891 6.159916 24 C 4.871945 5.629625 6.067500 6.226506 5.782661 25 C 6.121217 6.705868 6.956747 7.135485 6.839546 26 C 7.173911 7.732710 8.093674 8.394721 8.132307 27 C 8.379965 8.837854 9.065729 9.362264 9.189595 28 C 8.675988 9.047768 9.053120 9.244804 9.144805 29 C 7.835459 8.194282 8.057938 8.123236 8.022550 30 C 6.531721 6.990752 6.951174 6.992588 6.791890 31 C 10.036774 10.337379 10.259298 10.453205 10.421471 32 H 5.687593 6.360048 7.060136 6.670655 5.822026 33 H 5.510858 6.108065 5.998508 4.906530 3.911583 34 H 1.081342 2.107538 3.396083 3.843920 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391352 4.388038 3.711108 2.720458 37 H 5.619653 6.443309 7.270286 7.651884 7.172029 38 H 7.210892 7.831790 8.375089 8.754580 8.441085 39 H 9.229903 9.681203 9.979953 10.342340 10.178119 40 H 8.337571 8.617620 8.304229 8.276504 8.242140 41 H 5.999787 6.446792 6.264001 6.158125 5.942489 42 H 4.300112 5.231667 5.249864 4.237854 2.939466 43 H 4.683445 5.875084 6.284204 5.526970 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025385 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269806 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346274 9.049098 9.481732 10.915905 33 H 5.014369 6.461002 8.788468 8.612005 9.788736 34 H 2.959982 3.087630 4.335750 4.719744 6.058487 35 H 4.902219 5.340560 6.806818 6.389182 7.097568 36 H 1.084787 2.123878 4.473733 3.903871 4.933686 37 H 4.931776 3.482871 1.079503 2.208197 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402261 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453727 3.723104 4.037299 2.672252 2.142747 42 H 2.761017 4.149892 6.478415 6.206919 7.348787 43 H 3.054079 4.067474 6.032199 6.075728 7.344311 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929678 13.252102 13.650154 12.783016 11.407890 33 H 11.075738 12.195945 12.177832 11.026708 9.779176 34 H 6.969137 8.247126 8.713346 8.012032 6.689536 35 H 8.171673 9.030407 8.948812 7.984088 7.003231 36 H 6.264241 7.322201 7.297141 6.197582 4.909183 37 H 2.913293 4.249065 5.290679 5.314698 4.315546 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628208 9.735038 9.742248 8.635602 7.371089 43 H 8.468407 9.671499 9.894841 8.958985 7.647896 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464790 4.164851 0.000000 34 H 10.104890 5.615490 6.075259 0.000000 35 H 10.069648 8.092430 6.992976 4.187330 0.000000 36 H 8.611042 6.910829 4.891514 3.968929 5.151657 37 H 6.630389 9.733336 9.761097 5.043112 7.621782 38 H 4.579740 11.774688 11.296367 6.846443 8.506036 39 H 2.672691 14.056943 13.177977 9.017524 9.920861 40 H 2.673503 13.263413 11.200786 8.633002 8.174033 41 H 4.595034 10.788726 8.889321 6.303640 6.364887 42 H 11.044053 5.197640 2.576498 4.785608 6.232282 43 H 11.248736 4.794999 3.549542 4.771995 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544782 0.000000 38 H 6.628207 2.245095 0.000000 39 H 8.326084 4.696559 2.451927 0.000000 40 H 6.506372 6.336501 4.950084 4.296197 0.000000 41 H 4.090026 4.788002 4.288778 4.949116 2.476871 42 H 2.499592 7.481375 8.878832 10.711906 8.882101 43 H 3.188509 6.905882 8.532988 10.555666 9.373363 41 42 43 41 H 0.000000 42 H 6.532817 0.000000 43 H 6.992970 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193391 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028092067 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000018 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 1037 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1184 247. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 4 cycles NFock= 4 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 -0.000001089 0.000000218 -0.000000414 2 9 0.000000404 0.000001857 -0.000000441 3 9 0.000001263 -0.000000300 0.000000550 4 8 -0.000000739 -0.000000002 -0.000000068 5 1 -0.000000466 -0.000000070 -0.000000167 6 7 0.000000587 -0.000000540 0.000000312 7 7 -0.000000035 -0.000000352 0.000000048 8 7 0.000000446 -0.000000628 0.000000280 9 7 -0.000000217 -0.000000216 -0.000000034 10 7 -0.000000303 -0.000000288 -0.000000303 11 6 0.000000060 -0.000000379 0.000000067 12 6 0.000000776 -0.000000598 0.000000794 13 6 0.000000076 -0.000000868 0.000000294 14 6 0.000000240 -0.000000241 0.000000036 15 6 0.000000315 0.000000170 -0.000000139 16 6 0.000000385 0.000000734 -0.000000130 17 6 0.000000804 0.000001687 -0.000000057 18 6 0.000001261 0.000000909 0.000000060 19 6 0.000001553 0.000000932 0.000000345 20 6 0.000001209 0.000000112 0.000000397 21 6 0.000000060 -0.000000381 0.000000343 22 6 -0.000000334 -0.000000064 -0.000000134 23 6 -0.000001204 0.000000176 -0.000000395 24 6 -0.000000678 -0.000000026 -0.000000308 25 6 -0.000000661 -0.000000049 -0.000000191 26 6 -0.000001114 0.000000113 -0.000000352 27 6 -0.000000997 0.000000133 -0.000000470 28 6 -0.000000504 -0.000000087 -0.000000115 29 6 -0.000000051 -0.000000353 0.000000115 30 6 -0.000000092 -0.000000157 0.000000075 31 6 -0.000000451 -0.000000079 0.000000026 32 1 -0.000000037 -0.000000016 -0.000000052 33 1 0.000001192 -0.000000929 0.000000655 34 1 -0.000000162 0.000000907 -0.000000354 35 1 0.000001559 0.000001635 0.000000041 36 1 0.000000419 -0.000000595 0.000000236 37 1 -0.000001594 0.000000278 -0.000000680 38 1 -0.000001553 0.000000241 -0.000000620 39 1 -0.000001414 0.000000176 -0.000000573 40 1 0.000000420 -0.000000421 0.000000254 41 1 0.000000281 -0.000000345 0.000000224 42 1 0.000000585 -0.000001084 0.000000537 43 1 -0.000000203 -0.000001209 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001857 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000052 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 104 106 133 DE= 4.68D-11 DEPred=-1.82D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00106 0.00232 0.00282 0.00405 0.00763 Eigenvalues --- 0.01050 0.01288 0.01530 0.01647 0.01830 Eigenvalues --- 0.01878 0.01985 0.02002 0.02028 0.02071 Eigenvalues --- 0.02118 0.02167 0.02176 0.02198 0.02215 Eigenvalues --- 0.02232 0.02235 0.02264 0.02328 0.02412 Eigenvalues --- 0.02484 0.02524 0.02570 0.02604 0.02742 Eigenvalues --- 0.03075 0.03599 0.03834 0.04877 0.05572 Eigenvalues --- 0.05712 0.05926 0.06507 0.06726 0.07532 Eigenvalues --- 0.07929 0.08593 0.09123 0.09909 0.11536 Eigenvalues --- 0.13042 0.13815 0.15231 0.15714 0.15800 Eigenvalues --- 0.15908 0.15951 0.16000 0.16017 0.16104 Eigenvalues --- 0.16328 0.17418 0.19193 0.20697 0.20967 Eigenvalues --- 0.21949 0.22293 0.22584 0.22737 0.23424 Eigenvalues --- 0.23815 0.24071 0.24404 0.24565 0.24900 Eigenvalues --- 0.24998 0.25794 0.25934 0.27742 0.28168 Eigenvalues --- 0.28813 0.29673 0.31046 0.31773 0.32343 Eigenvalues --- 0.33140 0.33764 0.34367 0.34690 0.35028 Eigenvalues --- 0.35173 0.35300 0.35390 0.35455 0.35478 Eigenvalues --- 0.35525 0.35614 0.35702 0.35889 0.35973 Eigenvalues --- 0.36069 0.36297 0.36558 0.39619 0.42260 Eigenvalues --- 0.42737 0.42917 0.43719 0.46203 0.46390 Eigenvalues --- 0.46868 0.47899 0.48384 0.48831 0.49744 Eigenvalues --- 0.50998 0.51417 0.51702 0.52482 0.53855 Eigenvalues --- 0.55406 0.55754 0.58841 0.59817 0.61863 Eigenvalues --- 0.65116 0.68869 1.21457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.91341165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39768 0.60232 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 -0.00000 0.00000 1.85462 R6 2.60749 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 -0.00000 0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 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-0.00000 0.00182 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D93 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D99 3.13993 0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 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 0.000020 0.000004 NO Predicted change in Energy=-1.530594D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704802 5.287709 7.303587 2 9 0 -1.133238 7.890956 3.766141 3 9 0 3.822587 9.715660 3.919580 4 8 0 3.136767 5.682794 4.877088 5 1 0 3.383848 5.429997 3.961536 6 7 0 5.344248 7.383671 0.976041 7 7 0 4.519321 5.987263 2.532657 8 7 0 5.005887 7.108932 3.116843 9 7 0 2.010131 7.549708 8.469476 10 7 0 -0.422617 9.362527 15.450269 11 6 0 4.742447 6.202942 1.250428 12 6 0 5.487716 7.927065 2.170919 13 6 0 4.928923 7.269559 4.559361 14 6 0 3.522457 6.995627 5.054910 15 6 0 2.376014 8.048011 4.911733 16 6 0 1.037592 7.525818 4.551427 17 6 0 0.081569 8.356584 4.102353 18 6 0 0.274792 9.788476 4.207914 19 6 0 1.550884 10.215990 4.186957 20 6 0 2.585953 9.400615 4.372446 21 6 0 3.025139 7.624234 6.286462 22 6 0 2.275307 6.935005 7.356406 23 6 0 1.066982 5.490196 8.883088 24 6 0 1.322293 6.746502 9.352208 25 6 0 0.939916 7.292738 10.667431 26 6 0 0.257154 6.517385 11.611093 27 6 0 -0.095464 7.044548 12.840476 28 6 0 0.233007 8.368268 13.148860 29 6 0 0.915211 9.152630 12.215190 30 6 0 1.262848 8.615122 10.987757 31 6 0 -0.129873 8.918744 14.422285 32 1 0 4.461217 5.483685 0.494689 33 1 0 5.921490 8.890498 2.393957 34 1 0 0.833430 6.470122 4.665989 35 1 0 -0.580720 10.406722 4.473367 36 1 0 3.628620 8.430190 6.690205 37 1 0 0.550496 4.677662 9.371307 38 1 0 -0.004172 5.489130 11.389799 39 1 0 -0.624187 6.436056 13.564853 40 1 0 1.169541 10.178681 12.454622 41 1 0 1.791108 9.216212 10.258672 42 1 0 5.264834 8.271443 4.807237 43 1 0 5.590742 6.540322 5.033379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229234 0.000000 3 F 5.961818 5.283303 0.000000 4 O 2.845086 4.933875 4.201330 0.000000 5 H 3.742826 5.147676 4.308267 0.981423 0.000000 6 N 7.594502 7.071055 4.051918 4.794176 4.071018 7 N 5.583249 6.090727 4.038556 2.738707 1.908282 8 N 5.634079 6.222701 2.973149 2.936995 2.482607 9 N 2.563037 5.667326 5.355175 4.202371 5.167378 10 N 9.354062 11.797854 12.292407 11.747417 12.725760 11 C 6.834155 6.610739 4.506628 4.000178 3.129431 12 C 6.900791 6.810511 3.004919 4.229310 3.723966 13 C 4.674769 6.145334 2.759839 2.414663 2.475609 14 C 3.358184 4.913048 2.962707 1.379822 1.914648 15 C 3.713591 3.694848 2.420329 2.484793 2.961858 16 C 3.609527 2.337200 3.598727 2.812353 3.200836 17 C 4.722370 1.343727 3.984434 4.133232 4.414724 18 C 5.646682 2.403808 3.560238 5.049289 5.359410 19 C 5.833097 3.575944 2.341465 4.851924 5.129941 20 C 5.126793 4.059441 1.354107 3.792130 4.070785 21 C 2.870049 4.869832 3.257625 2.401663 3.216929 22 C 1.744090 5.042026 4.683791 2.908120 3.875443 23 C 1.715412 6.065292 7.077028 4.513218 5.439960 24 C 2.543862 6.208345 6.676887 4.944743 5.919674 25 C 3.990067 7.230743 7.727473 6.398917 7.376424 26 C 4.707695 8.084749 9.060941 7.371264 8.335127 27 C 6.081495 9.172619 10.102889 8.701565 9.672020 28 C 6.769286 9.493675 9.994007 9.168740 10.147323 29 C 6.299595 8.784896 8.808348 8.415628 9.384826 30 C 4.983984 7.643126 7.597537 7.032097 8.000715 31 C 8.199164 10.752511 11.250059 10.594956 11.573455 32 H 7.348287 6.913413 5.481545 4.582492 3.630790 33 H 7.407093 7.256112 2.722831 4.920365 4.568589 34 H 3.018992 2.587717 4.475009 2.443319 2.843017 35 H 6.279971 2.671053 4.491476 6.024798 6.383381 36 H 3.735304 5.613930 3.060461 3.328287 4.062845 37 H 2.445413 6.676683 8.112295 5.281769 6.153008 38 H 4.433767 8.072405 9.397437 7.233146 8.164635 39 H 6.778372 9.919205 11.115795 9.496811 10.454673 40 H 7.123290 9.275030 8.949860 9.027845 9.979262 41 H 4.916615 7.243001 6.675361 6.577027 7.518388 42 H 5.273354 6.493379 2.225707 3.351813 3.511002 43 H 4.671554 6.974383 3.801275 2.604184 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203382 6.631975 6.149757 0.000000 10 N 15.705918 14.236568 13.662384 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436850 12 C 1.320452 2.198062 1.340252 7.204708 14.605948 13 C 3.609113 2.433020 1.453472 4.887416 12.313870 14 C 4.484046 2.893492 2.443257 3.775367 11.367907 15 C 4.974075 3.807945 3.319598 3.611054 10.982761 16 C 5.599185 4.308715 4.240187 4.037018 11.148564 17 C 6.198079 5.269846 5.174628 4.841711 11.403567 18 C 6.475143 5.939001 5.545598 5.117069 11.272017 19 C 5.720281 5.424985 4.768228 5.065564 11.466704 20 C 4.817865 4.332863 3.561521 4.532448 11.479160 21 C 5.799716 4.359278 3.772981 2.408598 9.944046 22 C 7.094276 5.403922 5.045812 1.298885 8.870303 23 C 9.187037 7.245254 7.168323 2.302650 7.767993 24 C 9.313553 7.569921 7.251206 1.377489 6.861097 25 C 10.645630 8.982814 8.577720 2.458129 5.386656 26 C 11.820884 10.043162 9.749496 3.742776 4.826613 27 C 13.056427 11.343070 10.980755 4.877947 3.505863 28 C 13.239023 11.693821 11.180683 5.071967 2.591308 29 C 12.209179 10.805582 10.182841 4.218836 3.507076 30 C 10.881578 9.433927 8.844786 2.834656 4.828398 31 C 14.598764 13.098543 12.548485 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203908 33 H 2.148074 3.227087 2.129524 7.349040 14.523698 34 H 5.898963 4.286030 4.496368 4.125124 11.235852 35 H 7.515009 7.021993 6.627650 5.553730 11.027589 36 H 6.057248 4.903718 4.051112 2.561359 9.696417 37 H 10.039075 8.014596 8.054806 3.345516 7.736194 38 H 11.859226 9.957866 9.806439 4.102643 5.627230 39 H 13.964181 12.180576 11.887447 5.843177 3.487070 40 H 12.529887 11.279823 10.551542 4.847626 3.489266 41 H 10.106940 8.806848 8.110558 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116587 43 H 4.151384 2.776226 2.082903 5.064227 12.354632 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612094 1.516165 0.000000 15 C 4.733861 4.148418 2.692118 1.562800 0.000000 16 C 5.135420 5.062748 3.899768 2.590203 1.481175 17 C 5.873281 5.756852 4.988720 3.820901 2.452508 18 C 6.446916 5.898201 5.303716 4.366318 2.817750 19 C 5.908792 4.980184 4.497921 3.874426 2.430282 20 C 4.962114 3.929160 3.172672 2.669600 1.471204 21 C 5.507346 4.805589 2.594816 1.469419 1.578237 22 C 6.626135 6.180051 3.870022 2.618386 2.688002 23 C 8.501444 8.398478 6.064268 4.790681 4.901801 24 C 8.810888 8.385427 6.021026 4.834206 4.745742 25 C 10.214051 9.657928 7.295289 6.185320 5.980040 26 C 11.294251 10.884064 8.492239 7.339922 7.191232 27 C 12.587411 12.074361 9.688755 8.585266 8.365412 28 C 12.907222 12.178745 9.850802 8.844018 8.517354 29 C 11.982253 11.103926 8.846896 7.919596 7.529582 30 C 10.617994 9.800998 7.521630 6.551890 6.203130 31 C 14.304296 13.514315 11.206628 10.236484 9.873614 32 H 1.080538 3.135850 4.464264 4.895187 5.516712 33 H 3.149724 1.079865 2.881251 4.052970 4.429377 34 H 5.197870 5.478178 4.174151 2.767360 2.220291 35 H 7.509674 6.948084 6.340769 5.367478 3.807618 36 H 5.982677 4.912567 2.752881 2.177942 2.208630 37 H 9.265398 9.315597 7.003098 5.730340 5.880439 38 H 11.218144 11.004186 8.611634 7.405232 7.360605 39 H 13.435035 13.015383 10.612759 9.482979 9.299252 40 H 12.413949 11.378530 9.215807 8.391888 7.930354 41 H 9.946791 8.985463 6.790986 5.916731 5.504231 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891549 3.182350 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737818 4.070469 3.646718 2.647994 22 C 3.122324 4.173995 4.696526 4.618989 3.883266 23 C 4.786221 5.660623 6.400002 6.679891 6.159914 24 C 4.871948 5.629630 6.067505 6.226509 5.782662 25 C 6.121223 6.705876 6.956756 7.135490 6.839548 26 C 7.173904 7.732701 8.093664 8.394713 8.132301 27 C 8.379963 8.837849 9.065724 9.362260 9.189591 28 C 8.675998 9.047782 9.053135 9.244814 9.144810 29 C 7.835481 8.194313 8.057971 8.123259 8.022562 30 C 6.531743 6.990783 6.951207 6.992612 6.791903 31 C 10.036785 10.337395 10.259316 10.453216 10.421477 32 H 5.687586 6.360040 7.060129 6.670651 5.822023 33 H 5.510852 6.108057 5.998500 4.906523 3.911578 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391352 4.388037 3.711107 2.720457 37 H 5.619653 6.443309 7.270285 7.651884 7.172027 38 H 7.210874 7.831763 8.375062 8.754561 8.441072 39 H 9.229894 9.681189 9.979939 10.342329 10.178111 40 H 8.337601 8.617663 8.304278 8.276539 8.242159 41 H 5.999822 6.446840 6.264053 6.158164 5.942511 42 H 4.300113 5.231668 5.249866 4.237857 2.939468 43 H 4.683445 5.875084 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339472 7.346271 9.049095 9.481729 10.915902 33 H 5.014367 6.460999 8.788466 8.612003 9.788733 34 H 2.959983 3.087632 4.335750 4.719748 6.058494 35 H 4.902221 5.340563 6.806819 6.389190 7.097581 36 H 1.084787 2.123878 4.473734 3.903871 4.933685 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453726 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478415 6.206918 7.348785 43 H 3.054079 4.067474 6.032200 6.075726 7.344308 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929674 13.252098 13.650151 12.783014 11.407889 33 H 11.075738 12.195944 12.177829 11.026702 9.779171 34 H 6.969132 8.247124 8.713356 8.012052 6.689557 35 H 8.171664 9.030404 8.948833 7.984132 7.003273 36 H 6.264243 7.322202 7.297140 6.197577 4.909178 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628211 9.735040 9.742245 8.635593 7.371080 43 H 8.468412 9.671502 9.894834 8.958970 7.647880 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464787 4.164852 0.000000 34 H 10.104901 5.615482 6.075253 0.000000 35 H 10.069672 8.092422 6.992968 4.187331 0.000000 36 H 8.611040 6.910827 4.891512 3.968930 5.151658 37 H 6.630389 9.733332 9.761095 5.043112 7.621784 38 H 4.579740 11.774683 11.296369 6.846426 8.506006 39 H 2.672691 14.056939 13.177978 9.017516 9.920846 40 H 2.673502 13.263413 11.200778 8.633029 8.174096 41 H 4.595033 10.788726 8.889313 6.303670 6.364953 42 H 11.044048 5.197641 2.576500 4.785608 6.232285 43 H 11.248728 4.794999 3.549546 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628212 2.245094 0.000000 39 H 8.326087 4.696558 2.451927 0.000000 40 H 6.506366 6.336502 4.950084 4.296197 0.000000 41 H 4.090016 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481375 8.878840 10.711911 8.882087 43 H 3.188510 6.905882 8.533003 10.555674 9.373341 41 42 43 41 H 0.000000 42 H 6.532802 0.000000 43 H 6.992946 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028915532 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000017 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 912 274. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2225 164. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 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 -0.000001071 0.000000132 -0.000000420 2 9 0.000000519 0.000001921 -0.000000400 3 9 0.000001167 -0.000000340 0.000000615 4 8 -0.000000610 -0.000000165 -0.000000071 5 1 -0.000000549 -0.000000081 -0.000000192 6 7 0.000000711 -0.000000469 0.000000455 7 7 -0.000000120 -0.000000437 0.000000063 8 7 0.000000333 -0.000000591 0.000000202 9 7 -0.000000231 -0.000000199 0.000000014 10 7 -0.000000306 -0.000000300 -0.000000333 11 6 0.000000164 -0.000000214 0.000000125 12 6 0.000000774 -0.000000732 0.000000499 13 6 0.000000162 -0.000000856 0.000000364 14 6 0.000000007 -0.000000303 0.000000034 15 6 0.000000487 0.000000348 0.000000037 16 6 0.000000358 0.000000792 -0.000000122 17 6 0.000000615 0.000001314 -0.000000166 18 6 0.000001332 0.000001275 0.000000036 19 6 0.000001719 0.000000568 0.000000379 20 6 0.000001208 0.000000349 0.000000228 21 6 0.000000071 -0.000000301 0.000000210 22 6 -0.000000330 -0.000000100 -0.000000094 23 6 -0.000001181 0.000000213 -0.000000433 24 6 -0.000000706 -0.000000015 -0.000000251 25 6 -0.000000640 -0.000000039 -0.000000205 26 6 -0.000001023 0.000000117 -0.000000458 27 6 -0.000001021 -0.000000098 -0.000000448 28 6 -0.000000485 -0.000000180 -0.000000229 29 6 0.000000017 -0.000000178 -0.000000079 30 6 -0.000000137 -0.000000283 -0.000000032 31 6 -0.000000559 0.000000097 0.000000428 32 1 -0.000000061 -0.000000017 -0.000000023 33 1 0.000001163 -0.000000976 0.000000682 34 1 -0.000000194 0.000000909 -0.000000364 35 1 0.000001505 0.000001630 0.000000113 36 1 0.000000402 -0.000000604 0.000000300 37 1 -0.000001602 0.000000325 -0.000000681 38 1 -0.000001473 0.000000244 -0.000000580 39 1 -0.000001369 0.000000171 -0.000000497 40 1 0.000000347 -0.000000364 0.000000270 41 1 0.000000217 -0.000000332 0.000000202 42 1 0.000000584 -0.000001017 0.000000512 43 1 -0.000000193 -0.000001217 0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000074 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 88 104 106 134 DE= -1.77D-11 DEPred=-1.53D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00126 0.00212 0.00295 0.00493 0.00727 Eigenvalues --- 0.01015 0.01257 0.01523 0.01638 0.01830 Eigenvalues --- 0.01868 0.01968 0.02001 0.02029 0.02069 Eigenvalues --- 0.02118 0.02167 0.02176 0.02185 0.02212 Eigenvalues --- 0.02229 0.02234 0.02256 0.02317 0.02354 Eigenvalues --- 0.02485 0.02530 0.02565 0.02604 0.02723 Eigenvalues --- 0.02971 0.03328 0.03820 0.04903 0.05487 Eigenvalues --- 0.05724 0.05907 0.06448 0.06718 0.07456 Eigenvalues --- 0.07887 0.08586 0.09055 0.09906 0.11622 Eigenvalues --- 0.12924 0.13574 0.15230 0.15696 0.15839 Eigenvalues --- 0.15889 0.15944 0.16000 0.16017 0.16099 Eigenvalues --- 0.16285 0.17423 0.19166 0.20420 0.20826 Eigenvalues --- 0.21981 0.22287 0.22513 0.22783 0.23434 Eigenvalues --- 0.23885 0.24072 0.24407 0.24719 0.24887 Eigenvalues --- 0.24992 0.25721 0.25935 0.27525 0.28232 Eigenvalues --- 0.28320 0.29652 0.31046 0.31766 0.32352 Eigenvalues --- 0.33119 0.33352 0.34353 0.34713 0.35019 Eigenvalues --- 0.35219 0.35281 0.35391 0.35452 0.35462 Eigenvalues --- 0.35478 0.35616 0.35702 0.35877 0.35943 Eigenvalues --- 0.36068 0.36317 0.36414 0.39477 0.42259 Eigenvalues --- 0.42738 0.43117 0.44154 0.46188 0.46387 Eigenvalues --- 0.46908 0.48025 0.48484 0.48816 0.49698 Eigenvalues --- 0.50809 0.51438 0.51648 0.52505 0.53839 Eigenvalues --- 0.55187 0.55652 0.58197 0.59387 0.60019 Eigenvalues --- 0.64917 0.68281 1.18140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.28549244D-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: 0.31800 0.68200 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 3.29585 0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 -0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 -0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 -0.00000 0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 0.00000 -0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 0.00000 2.78017 R25 2.98244 0.00000 -0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 -0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 0.00000 -0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 -0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000017 0.000004 NO Predicted change in Energy=-2.866368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704801 5.287709 7.303586 2 9 0 -1.133236 7.890975 3.766149 3 9 0 3.822597 9.715659 3.919583 4 8 0 3.136762 5.682793 4.877086 5 1 0 3.383843 5.429995 3.961534 6 7 0 5.344241 7.383666 0.976039 7 7 0 4.519321 5.987256 2.532656 8 7 0 5.005885 7.108925 3.116841 9 7 0 2.010132 7.549706 8.469475 10 7 0 -0.422626 9.362527 15.450265 11 6 0 4.742443 6.202936 1.250426 12 6 0 5.487711 7.927061 2.170917 13 6 0 4.928925 7.269551 4.559359 14 6 0 3.522458 6.995625 5.054910 15 6 0 2.376019 8.048013 4.911734 16 6 0 1.037594 7.525826 4.551430 17 6 0 0.081573 8.356598 4.102360 18 6 0 0.274802 9.788488 4.207925 19 6 0 1.550896 10.215997 4.186966 20 6 0 2.585963 9.400618 4.372451 21 6 0 3.025144 7.624231 6.286463 22 6 0 2.275308 6.935004 7.356406 23 6 0 1.066981 5.490195 8.883086 24 6 0 1.322292 6.746501 9.352206 25 6 0 0.939915 7.292737 10.667429 26 6 0 0.257178 6.517375 11.611102 27 6 0 -0.095443 7.044538 12.840485 28 6 0 0.233001 8.368268 13.148857 29 6 0 0.915181 9.152638 12.215176 30 6 0 1.262820 8.615130 10.987744 31 6 0 -0.129881 8.918744 14.422281 32 1 0 4.461213 5.483679 0.494687 33 1 0 5.921482 8.890495 2.393953 34 1 0 0.833428 6.470131 4.665989 35 1 0 -0.580705 10.406737 4.473381 36 1 0 3.628627 8.430185 6.690207 37 1 0 0.550492 4.677662 9.371304 38 1 0 -0.004125 5.489112 11.389818 39 1 0 -0.624145 6.436039 13.564870 40 1 0 1.169490 10.178696 12.454600 41 1 0 1.791061 9.216227 10.258651 42 1 0 5.264839 8.271434 4.807237 43 1 0 5.590742 6.540312 5.033376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229236 0.000000 3 F 5.961819 5.283303 0.000000 4 O 2.845085 4.933876 4.201332 0.000000 5 H 3.742825 5.147680 4.308269 0.981423 0.000000 6 N 7.594499 7.071052 4.051918 4.794173 4.071016 7 N 5.583248 6.090735 4.038562 2.738707 1.908282 8 N 5.634076 6.222701 2.973151 2.936994 2.482606 9 N 2.563037 5.667319 5.355175 4.202371 5.167378 10 N 9.354062 11.797839 12.292406 11.747417 12.725760 11 C 6.834153 6.610744 4.506632 4.000177 3.129430 12 C 6.900788 6.810507 3.004916 4.229308 3.723963 13 C 4.674768 6.145335 2.759841 2.414663 2.475609 14 C 3.358184 4.913048 2.962708 1.379822 1.914649 15 C 3.713592 3.694848 2.420330 2.484793 2.961859 16 C 3.609529 2.337200 3.598728 2.812353 3.200839 17 C 4.722372 1.343727 3.984434 4.133232 4.414728 18 C 5.646683 2.403808 3.560238 5.049289 5.359413 19 C 5.833098 3.575944 2.341464 4.851924 5.129944 20 C 5.126794 4.059441 1.354107 3.792130 4.070787 21 C 2.870049 4.869831 3.257626 2.401662 3.216929 22 C 1.744090 5.042023 4.683791 2.908120 3.875443 23 C 1.715412 6.065291 7.077029 4.513217 5.439959 24 C 2.543862 6.208340 6.676887 4.944742 5.919673 25 C 3.990067 7.230734 7.727473 6.398917 7.376424 26 C 4.707695 8.084759 9.060944 7.371262 8.335126 27 C 6.081495 9.172625 10.102891 8.701564 9.672019 28 C 6.769286 9.493663 9.994007 9.168740 10.147323 29 C 6.299595 8.784866 8.808344 8.415629 9.384827 30 C 4.983984 7.643096 7.597534 7.032098 8.000716 31 C 8.199165 10.752497 11.250059 10.594956 11.573455 32 H 7.348286 6.913421 5.481550 4.582492 3.630789 33 H 7.407089 7.256101 2.722822 4.920362 4.568586 34 H 3.018995 2.587717 4.475009 2.443320 2.843019 35 H 6.279972 2.671054 4.491476 6.024798 6.383385 36 H 3.735304 5.613929 3.060462 3.328287 4.062845 37 H 2.445413 6.676682 8.112296 5.281768 6.153007 38 H 4.433766 8.072433 9.397442 7.233143 8.164633 39 H 6.778372 9.919221 11.115799 9.496809 10.454672 40 H 7.123290 9.274988 8.949854 9.027847 9.979263 41 H 4.916616 7.242955 6.675354 6.577029 7.518390 42 H 5.273353 6.493379 2.225708 3.351813 3.511002 43 H 4.671553 6.974384 3.801277 2.604185 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631976 6.149758 0.000000 10 N 15.705918 14.236570 13.662386 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436851 12 C 1.320452 2.198062 1.340252 7.204706 14.605948 13 C 3.609113 2.433019 1.453472 4.887417 12.313873 14 C 4.484044 2.893494 2.443257 3.775367 11.367908 15 C 4.974072 3.807949 3.319597 3.611053 10.982759 16 C 5.599181 4.308720 4.240187 4.037014 11.148557 17 C 6.198076 5.269853 5.174629 4.841705 11.403555 18 C 6.475141 5.939009 5.545599 5.117062 11.272004 19 C 5.720280 5.424992 4.768229 5.065559 11.466696 20 C 4.817863 4.332869 3.561521 4.532446 11.479156 21 C 5.799714 4.359280 3.772980 2.408598 9.944046 22 C 7.094274 5.403923 5.045811 1.298885 8.870303 23 C 9.187034 7.245253 7.168322 2.302650 7.767993 24 C 9.313551 7.569922 7.251206 1.377489 6.861097 25 C 10.645628 8.982815 8.577720 2.458129 5.386656 26 C 11.820881 10.043161 9.749493 3.742776 4.826613 27 C 13.056425 11.343070 10.980753 4.877946 3.505863 28 C 13.239022 11.693822 11.180685 5.071967 2.591308 29 C 12.209178 10.805585 10.182845 4.218837 3.507076 30 C 10.881578 9.433930 8.844789 2.834657 4.828398 31 C 14.598764 13.098545 12.548486 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203908 33 H 2.148074 3.227087 2.129525 7.349037 14.523698 34 H 5.898958 4.286034 4.496367 4.125121 11.235846 35 H 7.515008 7.022001 6.627651 5.553722 11.027572 36 H 6.057247 4.903719 4.051112 2.561360 9.696419 37 H 10.039071 8.014596 8.054804 3.345517 7.736193 38 H 11.859222 9.957863 9.806434 4.102643 5.627230 39 H 13.964179 12.180574 11.887444 5.843177 3.487070 40 H 12.529888 11.279828 10.551548 4.847627 3.489266 41 H 10.106940 8.806853 8.110565 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952373 12.116592 43 H 4.151384 2.776223 2.082903 5.064230 12.354637 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612092 1.516165 0.000000 15 C 4.733861 4.148413 2.692118 1.562799 0.000000 16 C 5.135422 5.062743 3.899769 2.590203 1.481175 17 C 5.873286 5.756848 4.988721 3.820901 2.452508 18 C 6.446921 5.898197 5.303716 4.366319 2.817750 19 C 5.908797 4.980180 4.497921 3.874426 2.430282 20 C 4.962117 3.929155 3.172673 2.669600 1.471204 21 C 5.507346 4.805587 2.594816 1.469419 1.578237 22 C 6.626135 6.180049 3.870023 2.618385 2.688001 23 C 8.501442 8.398475 6.064267 4.790681 4.901801 24 C 8.810887 8.385425 6.021027 4.834206 4.745742 25 C 10.214051 9.657926 7.295290 6.185320 5.980039 26 C 11.294250 10.884061 8.492236 7.339921 7.191236 27 C 12.587410 12.074358 9.688753 8.585265 8.365415 28 C 12.907222 12.178744 9.850805 8.844018 8.517352 29 C 11.982254 11.103928 8.846903 7.919597 7.529576 30 C 10.617994 9.800999 7.521638 6.551891 6.203122 31 C 14.304297 13.514315 11.206631 10.236485 9.873612 32 H 1.080538 3.135850 4.464264 4.895188 5.516715 33 H 3.149724 1.079865 2.881252 4.052967 4.429368 34 H 5.197870 5.478172 4.174151 2.767360 2.220290 35 H 7.509680 6.948080 6.340770 5.367478 3.807618 36 H 5.982677 4.912566 2.752881 2.177942 2.208630 37 H 9.265396 9.315594 7.003097 5.730339 5.880440 38 H 11.218142 11.004181 8.611626 7.405230 7.360614 39 H 13.435033 13.015379 10.612754 9.482978 9.299258 40 H 12.413950 11.378534 9.215818 8.391890 7.930343 41 H 9.946793 8.985467 6.790998 5.916733 5.504218 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891548 3.182351 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737817 4.070468 3.646717 2.647994 22 C 3.122322 4.173993 4.696523 4.618987 3.883265 23 C 4.786221 5.660622 6.400001 6.679890 6.159915 24 C 4.871946 5.629625 6.067500 6.226505 5.782661 25 C 6.121219 6.705870 6.956749 7.135486 6.839546 26 C 7.173911 7.732709 8.093672 8.394719 8.132306 27 C 8.379967 8.837854 9.065729 9.362263 9.189595 28 C 8.675992 9.047772 9.053124 9.244807 9.144807 29 C 7.835465 8.194289 8.057944 8.123240 8.022553 30 C 6.531726 6.990758 6.951180 6.992592 6.791892 31 C 10.036779 10.337384 10.259303 10.453208 10.421473 32 H 5.687590 6.360047 7.060137 6.670659 5.822028 33 H 5.510843 6.108047 5.998490 4.906513 3.911569 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391351 4.388035 3.711106 2.720456 37 H 5.619652 6.443308 7.270284 7.651883 7.172028 38 H 7.210890 7.831786 8.375084 8.754577 8.441083 39 H 9.229903 9.681202 9.979952 10.342339 10.178118 40 H 8.337579 8.617629 8.304239 8.276511 8.242144 41 H 5.999795 6.446800 6.264009 6.158131 5.942493 42 H 4.300112 5.231668 5.249866 4.237857 2.939468 43 H 4.683446 5.875085 6.284205 5.526972 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346271 9.049093 9.481729 10.915902 33 H 5.014363 6.460996 8.788463 8.612000 9.788731 34 H 2.959983 3.087631 4.335750 4.719746 6.058490 35 H 4.902219 5.340560 6.806817 6.389183 7.097571 36 H 1.084787 2.123879 4.473734 3.903871 4.933687 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929261 6.142960 5.894766 4.629056 3.402270 41 H 4.453727 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478415 6.206919 7.348787 43 H 3.054080 4.067475 6.032200 6.075728 7.344310 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252098 13.650151 12.783014 11.407889 33 H 11.075734 12.195940 12.177828 11.026704 9.779172 34 H 6.969139 8.247128 8.713351 8.012038 6.689543 35 H 8.171674 9.030409 8.948819 7.984099 7.003239 36 H 6.264242 7.322201 7.297142 6.197582 4.909183 37 H 2.913293 4.249065 5.290679 5.314698 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628208 9.735038 9.742248 8.635602 7.371089 43 H 8.468407 9.671499 9.894839 8.958983 7.647894 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464786 4.164852 0.000000 34 H 10.104895 5.615484 6.075245 0.000000 35 H 10.069656 8.092431 6.992958 4.187331 0.000000 36 H 8.611042 6.910828 4.891509 3.968930 5.151656 37 H 6.630389 9.733330 9.761092 5.043112 7.621782 38 H 4.579740 11.774682 11.296363 6.846442 8.506032 39 H 2.672691 14.056938 13.177973 9.017525 9.920862 40 H 2.673503 13.263413 11.200781 8.633009 8.174047 41 H 4.595033 10.788726 8.889316 6.303648 6.364899 42 H 11.044053 5.197641 2.576500 4.785608 6.232284 43 H 11.248734 4.794998 3.549549 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628208 2.245095 0.000000 39 H 8.326085 4.696558 2.451927 0.000000 40 H 6.506372 6.336502 4.950084 4.296198 0.000000 41 H 4.090025 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481375 8.878833 10.711907 8.882100 43 H 3.188511 6.905882 8.532990 10.555666 9.373360 41 42 43 41 H 0.000000 42 H 6.532816 0.000000 43 H 6.992967 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193392 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8030561858 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2338 1827. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2861 1859. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001053 0.000000097 -0.000000416 2 9 0.000000506 0.000001894 -0.000000383 3 9 0.000001436 -0.000000327 0.000000543 4 8 -0.000000590 -0.000000118 -0.000000117 5 1 -0.000000536 -0.000000070 -0.000000147 6 7 0.000000764 -0.000000420 0.000000284 7 7 -0.000000126 -0.000000376 0.000000129 8 7 0.000000414 -0.000000722 0.000000171 9 7 -0.000000188 -0.000000165 0.000000043 10 7 -0.000000421 -0.000000100 0.000000107 11 6 0.000000178 -0.000000188 0.000000225 12 6 0.000000678 -0.000000751 0.000000512 13 6 0.000000064 -0.000000818 0.000000258 14 6 0.000000006 -0.000000348 0.000000110 15 6 0.000000443 0.000000268 0.000000113 16 6 0.000000267 0.000000856 -0.000000202 17 6 0.000000858 0.000001402 -0.000000148 18 6 0.000001304 0.000001213 0.000000094 19 6 0.000001403 0.000000805 0.000000302 20 6 0.000001095 0.000000084 0.000000415 21 6 0.000000044 -0.000000326 0.000000115 22 6 -0.000000365 -0.000000133 -0.000000069 23 6 -0.000001179 0.000000189 -0.000000487 24 6 -0.000000687 0.000000019 -0.000000275 25 6 -0.000000619 -0.000000023 -0.000000221 26 6 -0.000001110 0.000000092 -0.000000441 27 6 -0.000001074 0.000000082 -0.000000352 28 6 -0.000000490 -0.000000127 -0.000000166 29 6 -0.000000002 -0.000000235 0.000000105 30 6 -0.000000090 -0.000000269 0.000000019 31 6 -0.000000373 -0.000000236 -0.000000266 32 1 -0.000000061 -0.000000014 -0.000000006 33 1 0.000001190 -0.000000975 0.000000701 34 1 -0.000000180 0.000000955 -0.000000370 35 1 0.000001592 0.000001549 0.000000061 36 1 0.000000393 -0.000000599 0.000000322 37 1 -0.000001605 0.000000332 -0.000000678 38 1 -0.000001530 0.000000270 -0.000000618 39 1 -0.000001408 0.000000204 -0.000000561 40 1 0.000000403 -0.000000431 0.000000269 41 1 0.000000278 -0.000000356 0.000000208 42 1 0.000000604 -0.000000983 0.000000513 43 1 -0.000000233 -0.000001203 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000042 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 88 104 106 135 DE= -2.86D-11 DEPred=-2.87D-11 R= 9.99D-01 Trust test= 9.99D-01 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00082 0.00206 0.00284 0.00443 0.00757 Eigenvalues --- 0.01065 0.01300 0.01531 0.01648 0.01831 Eigenvalues --- 0.01890 0.01998 0.02005 0.02030 0.02071 Eigenvalues --- 0.02118 0.02168 0.02175 0.02197 0.02215 Eigenvalues --- 0.02233 0.02235 0.02263 0.02326 0.02400 Eigenvalues --- 0.02477 0.02526 0.02579 0.02604 0.02739 Eigenvalues --- 0.03241 0.03438 0.03840 0.04860 0.05513 Eigenvalues --- 0.05720 0.05912 0.06488 0.06725 0.07487 Eigenvalues --- 0.07915 0.08585 0.09096 0.09914 0.11704 Eigenvalues --- 0.13048 0.13685 0.15233 0.15722 0.15823 Eigenvalues --- 0.15903 0.15949 0.16000 0.16017 0.16101 Eigenvalues --- 0.16353 0.17560 0.19366 0.20683 0.20862 Eigenvalues --- 0.21968 0.22300 0.22547 0.22883 0.23485 Eigenvalues --- 0.23881 0.24075 0.24407 0.24677 0.24898 Eigenvalues --- 0.24999 0.25833 0.25935 0.27524 0.28347 Eigenvalues --- 0.28518 0.29693 0.30974 0.31710 0.32363 Eigenvalues --- 0.33139 0.33466 0.34368 0.34675 0.35010 Eigenvalues --- 0.35216 0.35284 0.35388 0.35457 0.35478 Eigenvalues --- 0.35485 0.35612 0.35684 0.35890 0.35952 Eigenvalues --- 0.36068 0.36247 0.36447 0.39569 0.42263 Eigenvalues --- 0.42684 0.42741 0.44001 0.46220 0.46376 Eigenvalues --- 0.46903 0.48009 0.48444 0.48826 0.49697 Eigenvalues --- 0.50954 0.51540 0.51662 0.52441 0.53867 Eigenvalues --- 0.55235 0.55805 0.58578 0.59588 0.60718 Eigenvalues --- 0.64896 0.68502 1.18914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.46566947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75055 0.24945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 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0.00182 -0.00000 -0.00000 0.00000 -0.00000 0.00182 D91 0.00068 0.00000 -0.00000 0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D93 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 -0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D99 3.13993 -0.00000 0.00000 -0.00000 0.00000 3.13993 D100 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 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 0.000005 0.000004 NO Predicted change in Energy=-3.590733D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704799 5.287709 7.303585 2 9 0 -1.133237 7.890971 3.766146 3 9 0 3.822594 9.715660 3.919583 4 8 0 3.136763 5.682794 4.877087 5 1 0 3.383845 5.429995 3.961535 6 7 0 5.344244 7.383667 0.976039 7 7 0 4.519324 5.987257 2.532656 8 7 0 5.005886 7.108927 3.116842 9 7 0 2.010132 7.549706 8.469476 10 7 0 -0.422622 9.362527 15.450266 11 6 0 4.742447 6.202936 1.250427 12 6 0 5.487711 7.927062 2.170917 13 6 0 4.928924 7.269554 4.559359 14 6 0 3.522457 6.995625 5.054909 15 6 0 2.376017 8.048013 4.911734 16 6 0 1.037593 7.525824 4.551428 17 6 0 0.081571 8.356594 4.102358 18 6 0 0.274799 9.788485 4.207923 19 6 0 1.550892 10.215996 4.186965 20 6 0 2.585959 9.400617 4.372450 21 6 0 3.025142 7.624231 6.286463 22 6 0 2.275307 6.935003 7.356406 23 6 0 1.066979 5.490195 8.883086 24 6 0 1.322292 6.746501 9.352207 25 6 0 0.939915 7.292737 10.667430 26 6 0 0.257172 6.517378 11.611100 27 6 0 -0.095448 7.044541 12.840483 28 6 0 0.233003 8.368268 13.148858 29 6 0 0.915190 9.152636 12.215180 30 6 0 1.262828 8.615127 10.987747 31 6 0 -0.129878 8.918744 14.422282 32 1 0 4.461219 5.483678 0.494688 33 1 0 5.921482 8.890497 2.393954 34 1 0 0.833428 6.470129 4.665987 35 1 0 -0.580710 10.406733 4.473379 36 1 0 3.628624 8.430186 6.690206 37 1 0 0.550490 4.677663 9.371303 38 1 0 -0.004137 5.489117 11.389813 39 1 0 -0.624156 6.436044 13.564865 40 1 0 1.169505 10.178692 12.454606 41 1 0 1.791075 9.216223 10.258657 42 1 0 5.264836 8.271438 4.807236 43 1 0 5.590742 6.540316 5.033377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229235 0.000000 3 F 5.961818 5.283303 0.000000 4 O 2.845085 4.933877 4.201331 0.000000 5 H 3.742826 5.147680 4.308269 0.981423 0.000000 6 N 7.594501 7.071055 4.051921 4.794175 4.071017 7 N 5.583250 6.090736 4.038563 2.738708 1.908283 8 N 5.634078 6.222702 2.973152 2.936995 2.482607 9 N 2.563037 5.667323 5.355175 4.202371 5.167378 10 N 9.354062 11.797844 12.292405 11.747417 12.725760 11 C 6.834155 6.610747 4.506634 4.000179 3.129432 12 C 6.900790 6.810508 3.004918 4.229309 3.723964 13 C 4.674769 6.145335 2.759839 2.414663 2.475609 14 C 3.358184 4.913048 2.962707 1.379822 1.914649 15 C 3.713592 3.694848 2.420329 2.484793 2.961860 16 C 3.609528 2.337200 3.598727 2.812353 3.200839 17 C 4.722371 1.343727 3.984434 4.133233 4.414728 18 C 5.646682 2.403808 3.560238 5.049290 5.359414 19 C 5.833097 3.575944 2.341465 4.851925 5.129945 20 C 5.126793 4.059441 1.354107 3.792131 4.070788 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744090 5.042025 4.683791 2.908120 3.875443 23 C 1.715412 6.065291 7.077028 4.513218 5.439960 24 C 2.543862 6.208342 6.676886 4.944743 5.919673 25 C 3.990067 7.230737 7.727472 6.398917 7.376424 26 C 4.707695 8.084757 9.060942 7.371263 8.335127 27 C 6.081495 9.172624 10.102890 8.701565 9.672019 28 C 6.769286 9.493667 9.994005 9.168740 10.147323 29 C 6.299595 8.784875 8.808344 8.415629 9.384827 30 C 4.983984 7.643105 7.597533 7.032097 8.000715 31 C 8.199165 10.752502 11.250058 10.594956 11.573455 32 H 7.348288 6.913424 5.481552 4.582493 3.630791 33 H 7.407090 7.256103 2.722824 4.920362 4.568587 34 H 3.018995 2.587717 4.475009 2.443320 2.843019 35 H 6.279970 2.671053 4.491476 6.024798 6.383385 36 H 3.735304 5.613929 3.060460 3.328287 4.062845 37 H 2.445413 6.676681 8.112295 5.281769 6.153007 38 H 4.433767 8.072427 9.397440 7.233144 8.164634 39 H 6.778372 9.919218 11.115797 9.496810 10.454672 40 H 7.123290 9.275000 8.949854 9.027846 9.979263 41 H 4.916615 7.242968 6.675354 6.577028 7.518389 42 H 5.273354 6.493378 2.225706 3.351813 3.511002 43 H 4.671554 6.974384 3.801275 2.604185 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631977 6.149758 0.000000 10 N 15.705919 14.236570 13.662386 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436852 12 C 1.320452 2.198062 1.340252 7.204707 14.605948 13 C 3.609113 2.433019 1.453472 4.887417 12.313872 14 C 4.484046 2.893495 2.443257 3.775367 11.367908 15 C 4.974075 3.807951 3.319598 3.611054 10.982759 16 C 5.599184 4.308721 4.240188 4.037017 11.148560 17 C 6.198079 5.269855 5.174630 4.841708 11.403558 18 C 6.475145 5.939011 5.545600 5.117065 11.272006 19 C 5.720284 5.424993 4.768231 5.065561 11.466697 20 C 4.817866 4.332871 3.561523 4.532446 11.479156 21 C 5.799716 4.359281 3.772981 2.408598 9.944046 22 C 7.094276 5.403924 5.045812 1.298885 8.870303 23 C 9.187036 7.245255 7.168323 2.302650 7.767993 24 C 9.313552 7.569923 7.251206 1.377489 6.861097 25 C 10.645630 8.982816 8.577720 2.458129 5.386656 26 C 11.820883 10.043162 9.749495 3.742776 4.826613 27 C 13.056427 11.343071 10.980754 4.877946 3.505863 28 C 13.239023 11.693823 11.180685 5.071967 2.591308 29 C 12.209179 10.805585 10.182844 4.218836 3.507076 30 C 10.881578 9.433930 8.844788 2.834656 4.828398 31 C 14.598765 13.098546 12.548486 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203910 33 H 2.148074 3.227087 2.129524 7.349037 14.523697 34 H 5.898960 4.286034 4.496367 4.125124 11.235850 35 H 7.515012 7.022003 6.627653 5.553725 11.027575 36 H 6.057248 4.903720 4.051112 2.561359 9.696418 37 H 10.039073 8.014597 8.054805 3.345516 7.736194 38 H 11.859224 9.957865 9.806436 4.102643 5.627230 39 H 13.964180 12.180576 11.887445 5.843177 3.487070 40 H 12.529888 11.279827 10.551546 4.847626 3.489266 41 H 10.106941 8.806852 8.110563 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952373 12.116590 43 H 4.151384 2.776223 2.082903 5.064228 12.354635 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612093 1.516165 0.000000 15 C 4.733864 4.148415 2.692118 1.562800 0.000000 16 C 5.135425 5.062744 3.899768 2.590203 1.481175 17 C 5.873288 5.756849 4.988721 3.820901 2.452508 18 C 6.446924 5.898199 5.303716 4.366318 2.817750 19 C 5.908800 4.980182 4.497921 3.874426 2.430282 20 C 4.962120 3.929157 3.172672 2.669600 1.471204 21 C 5.507347 4.805588 2.594816 1.469419 1.578237 22 C 6.626136 6.180050 3.870023 2.618386 2.688002 23 C 8.501444 8.398477 6.064268 4.790681 4.901801 24 C 8.810888 8.385426 6.021026 4.834206 4.745742 25 C 10.214052 9.657927 7.295290 6.185320 5.980039 26 C 11.294251 10.884062 8.492237 7.339921 7.191235 27 C 12.587411 12.074359 9.688754 8.585265 8.365414 28 C 12.907223 12.178744 9.850804 8.844018 8.517352 29 C 11.982255 11.103927 8.846900 7.919596 7.529577 30 C 10.617995 9.800998 7.521635 6.551891 6.203124 31 C 14.304298 13.514315 11.206630 10.236484 9.873612 32 H 1.080538 3.135850 4.464264 4.895189 5.516717 33 H 3.149723 1.079865 2.881251 4.052967 4.429370 34 H 5.197872 5.478173 4.174151 2.767360 2.220290 35 H 7.509683 6.948082 6.340769 5.367477 3.807618 36 H 5.982678 4.912567 2.752881 2.177942 2.208630 37 H 9.265398 9.315595 7.003098 5.730340 5.880439 38 H 11.218144 11.004182 8.611629 7.405231 7.360611 39 H 13.435035 13.015380 10.612755 9.482979 9.299256 40 H 12.413951 11.378532 9.215814 8.391889 7.930346 41 H 9.946793 8.985465 6.790994 5.916732 5.504222 42 H 4.147587 2.668041 1.085381 2.173689 2.899330 43 H 3.891547 3.182351 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646717 2.647994 22 C 3.122324 4.173994 4.696524 4.618987 3.883265 23 C 4.786221 5.660622 6.400000 6.679889 6.159914 24 C 4.871948 5.629627 6.067501 6.226506 5.782660 25 C 6.121221 6.705872 6.956750 7.135486 6.839546 26 C 7.173910 7.732707 8.093669 8.394717 8.132304 27 C 8.379967 8.837853 9.065727 9.362261 9.189593 28 C 8.675994 9.047775 9.053126 9.244807 9.144806 29 C 7.835470 8.194296 8.057951 8.123244 8.022554 30 C 6.531732 6.990765 6.951186 6.992596 6.791894 31 C 10.036781 10.337387 10.259306 10.453209 10.421473 32 H 5.687593 6.360050 7.060141 6.670662 5.822031 33 H 5.510844 6.108048 5.998492 4.906515 3.911571 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391350 4.388035 3.711105 2.720456 37 H 5.619652 6.443307 7.270283 7.651882 7.172027 38 H 7.210887 7.831780 8.375078 8.754572 8.441079 39 H 9.229902 9.681199 9.979948 10.342335 10.178116 40 H 8.337585 8.617638 8.304248 8.276517 8.242147 41 H 5.999803 6.446812 6.264021 6.158139 5.942497 42 H 4.300112 5.231667 5.249865 4.237855 2.939467 43 H 4.683446 5.875085 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346273 9.049095 9.481731 10.915903 33 H 5.014364 6.460997 8.788463 8.612000 9.788731 34 H 2.959984 3.087633 4.335752 4.719748 6.058493 35 H 4.902219 5.340560 6.806816 6.389184 7.097572 36 H 1.084787 2.123878 4.473734 3.903871 4.933686 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453727 3.723104 4.037299 2.672252 2.142747 42 H 2.761018 4.149893 6.478416 6.206919 7.348787 43 H 3.054079 4.067474 6.032200 6.075727 7.344309 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252100 13.650153 12.783016 11.407890 33 H 11.075734 12.195941 12.177828 11.026702 9.779170 34 H 6.969139 8.247129 8.713354 8.012044 6.689548 35 H 8.171670 9.030406 8.948821 7.984106 7.003247 36 H 6.264242 7.322201 7.297141 6.197580 4.909181 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628209 9.735039 9.742247 8.635599 7.371086 43 H 8.468408 9.671499 9.894837 8.958978 7.647888 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464786 4.164851 0.000000 34 H 10.104899 5.615486 6.075246 0.000000 35 H 10.069659 8.092435 6.992960 4.187331 0.000000 36 H 8.611041 6.910829 4.891510 3.968930 5.151655 37 H 6.630389 9.733332 9.761093 5.043113 7.621779 38 H 4.579741 11.774684 11.296364 6.846440 8.506024 39 H 2.672691 14.056940 13.177974 9.017525 9.920856 40 H 2.673503 13.263414 11.200779 8.633016 8.174058 41 H 4.595034 10.788727 8.889315 6.303655 6.364912 42 H 11.044051 5.197641 2.576499 4.785608 6.232283 43 H 11.248731 4.794998 3.549548 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628209 2.245095 0.000000 39 H 8.326085 4.696558 2.451927 0.000000 40 H 6.506370 6.336502 4.950084 4.296198 0.000000 41 H 4.090022 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481376 8.878835 10.711908 8.882096 43 H 3.188510 6.905883 8.532993 10.555668 9.373353 41 42 43 41 H 0.000000 42 H 6.532811 0.000000 43 H 6.992960 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028884802 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1731 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3285 2674. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 2 cycles NFock= 2 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 -0.000001045 0.000000154 -0.000000417 2 9 0.000000507 0.000001905 -0.000000410 3 9 0.000001482 -0.000000212 0.000000478 4 8 -0.000000596 -0.000000065 -0.000000152 5 1 -0.000000525 -0.000000073 -0.000000185 6 7 0.000000662 -0.000000467 0.000000377 7 7 -0.000000085 -0.000000328 0.000000048 8 7 0.000000336 -0.000000665 0.000000309 9 7 -0.000000245 -0.000000196 -0.000000074 10 7 -0.000000356 -0.000000206 -0.000000123 11 6 0.000000087 -0.000000328 0.000000131 12 6 0.000000803 -0.000000697 0.000000577 13 6 0.000000175 -0.000000872 0.000000300 14 6 0.000000022 -0.000000278 0.000000104 15 6 0.000000407 0.000000037 0.000000083 16 6 0.000000221 0.000000894 -0.000000207 17 6 0.000000904 0.000001489 -0.000000084 18 6 0.000001256 0.000001086 0.000000108 19 6 0.000001346 0.000000846 0.000000292 20 6 0.000001098 0.000000096 0.000000443 21 6 0.000000088 -0.000000292 0.000000123 22 6 -0.000000347 -0.000000087 -0.000000064 23 6 -0.000001183 0.000000167 -0.000000461 24 6 -0.000000684 0.000000008 -0.000000243 25 6 -0.000000638 -0.000000042 -0.000000201 26 6 -0.000001065 0.000000108 -0.000000404 27 6 -0.000001009 0.000000038 -0.000000395 28 6 -0.000000486 -0.000000116 -0.000000166 29 6 -0.000000041 -0.000000259 0.000000034 30 6 -0.000000127 -0.000000217 0.000000032 31 6 -0.000000448 -0.000000117 -0.000000020 32 1 -0.000000063 -0.000000016 -0.000000031 33 1 0.000001183 -0.000000939 0.000000696 34 1 -0.000000173 0.000000952 -0.000000340 35 1 0.000001624 0.000001556 0.000000038 36 1 0.000000410 -0.000000604 0.000000312 37 1 -0.000001605 0.000000315 -0.000000660 38 1 -0.000001497 0.000000246 -0.000000602 39 1 -0.000001374 0.000000186 -0.000000535 40 1 0.000000364 -0.000000407 0.000000260 41 1 0.000000239 -0.000000345 0.000000197 42 1 0.000000583 -0.000001041 0.000000533 43 1 -0.000000203 -0.000001214 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000630 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 0.000000045 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 88 104 106 136 DE= 5.91D-12 DEPred=-3.59D-12 R=-1.65D+00 Trust test=-1.65D+00 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00105 0.00203 0.00286 0.00464 0.00737 Eigenvalues --- 0.01042 0.01283 0.01528 0.01645 0.01830 Eigenvalues --- 0.01879 0.01986 0.02001 0.02029 0.02068 Eigenvalues --- 0.02118 0.02167 0.02175 0.02197 0.02215 Eigenvalues --- 0.02233 0.02235 0.02263 0.02324 0.02381 Eigenvalues --- 0.02480 0.02527 0.02573 0.02603 0.02730 Eigenvalues --- 0.03135 0.03305 0.03832 0.04886 0.05489 Eigenvalues --- 0.05726 0.05897 0.06456 0.06720 0.07462 Eigenvalues --- 0.07904 0.08581 0.09085 0.09915 0.11692 Eigenvalues --- 0.12945 0.13478 0.15231 0.15714 0.15840 Eigenvalues --- 0.15889 0.15949 0.16000 0.16018 0.16100 Eigenvalues --- 0.16316 0.17571 0.19368 0.20561 0.20801 Eigenvalues --- 0.21979 0.22287 0.22511 0.22852 0.23453 Eigenvalues --- 0.23915 0.24077 0.24407 0.24748 0.24888 Eigenvalues --- 0.24995 0.25736 0.25934 0.27439 0.28294 Eigenvalues --- 0.28340 0.29664 0.30960 0.31706 0.32379 Eigenvalues --- 0.33123 0.33327 0.34357 0.34687 0.35002 Eigenvalues --- 0.35226 0.35262 0.35387 0.35444 0.35462 Eigenvalues --- 0.35480 0.35612 0.35691 0.35882 0.35943 Eigenvalues --- 0.36067 0.36274 0.36405 0.39499 0.42266 Eigenvalues --- 0.42730 0.42772 0.44098 0.46183 0.46351 Eigenvalues --- 0.46918 0.48122 0.48512 0.48852 0.49699 Eigenvalues --- 0.50907 0.51584 0.51643 0.52441 0.53905 Eigenvalues --- 0.55160 0.55737 0.58088 0.59479 0.60073 Eigenvalues --- 0.64833 0.68223 1.17808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.77088307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39161 0.60839 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 -0.00000 0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 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0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.845660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704802 5.287707 7.303587 2 9 0 -1.133234 7.890975 3.766147 3 9 0 3.822599 9.715660 3.919589 4 8 0 3.136763 5.682793 4.877086 5 1 0 3.383844 5.429995 3.961534 6 7 0 5.344237 7.383669 0.976038 7 7 0 4.519321 5.987256 2.532655 8 7 0 5.005885 7.108926 3.116840 9 7 0 2.010133 7.549705 8.469476 10 7 0 -0.422628 9.362529 15.450264 11 6 0 4.742441 6.202937 1.250425 12 6 0 5.487708 7.927062 2.170916 13 6 0 4.928925 7.269551 4.559359 14 6 0 3.522458 6.995624 5.054910 15 6 0 2.376019 8.048013 4.911736 16 6 0 1.037595 7.525826 4.551430 17 6 0 0.081574 8.356597 4.102359 18 6 0 0.274803 9.788487 4.207925 19 6 0 1.550897 10.215997 4.186967 20 6 0 2.585963 9.400617 4.372453 21 6 0 3.025144 7.624230 6.286464 22 6 0 2.275309 6.935002 7.356407 23 6 0 1.066982 5.490194 8.883087 24 6 0 1.322293 6.746500 9.352207 25 6 0 0.939915 7.292737 10.667430 26 6 0 0.257177 6.517376 11.611102 27 6 0 -0.095445 7.044540 12.840484 28 6 0 0.233000 8.368269 13.148857 29 6 0 0.915182 9.152638 12.215176 30 6 0 1.262822 8.615129 10.987744 31 6 0 -0.129882 8.918746 14.422280 32 1 0 4.461212 5.483681 0.494686 33 1 0 5.921479 8.890497 2.393953 34 1 0 0.833429 6.470131 4.665989 35 1 0 -0.580706 10.406736 4.473380 36 1 0 3.628628 8.430183 6.690207 37 1 0 0.550493 4.677661 9.371304 38 1 0 -0.004127 5.489113 11.389818 39 1 0 -0.624149 6.436041 13.564868 40 1 0 1.169492 10.178696 12.454600 41 1 0 1.791065 9.216226 10.258652 42 1 0 5.264839 8.271434 4.807236 43 1 0 5.590742 6.540311 5.033375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229239 0.000000 3 F 5.961818 5.283304 0.000000 4 O 2.845085 4.933876 4.201332 0.000000 5 H 3.742826 5.147679 4.308270 0.981423 0.000000 6 N 7.594499 7.071047 4.051921 4.794173 4.071016 7 N 5.583250 6.090733 4.038565 2.738708 1.908283 8 N 5.634078 6.222699 2.973153 2.936994 2.482606 9 N 2.563037 5.667321 5.355171 4.202371 5.167378 10 N 9.354062 11.797839 12.292400 11.747417 12.725760 11 C 6.834154 6.610741 4.506636 4.000177 3.129431 12 C 6.900789 6.810502 3.004918 4.229308 3.723963 13 C 4.674769 6.145334 2.759839 2.414663 2.475608 14 C 3.358184 4.913048 2.962707 1.379822 1.914649 15 C 3.713593 3.694847 2.420329 2.484793 2.961860 16 C 3.609530 2.337200 3.598728 2.812353 3.200839 17 C 4.722374 1.343727 3.984435 4.133232 4.414728 18 C 5.646685 2.403808 3.560238 5.049289 5.359413 19 C 5.833100 3.575945 2.341465 4.851925 5.129945 20 C 5.126794 4.059440 1.354107 3.792131 4.070788 21 C 2.870049 4.869832 3.257623 2.401662 3.216929 22 C 1.744090 5.042025 4.683789 2.908120 3.875443 23 C 1.715412 6.065293 7.077026 4.513218 5.439960 24 C 2.543862 6.208341 6.676883 4.944743 5.919674 25 C 3.990067 7.230736 7.727468 6.398917 7.376424 26 C 4.707695 8.084759 9.060939 7.371263 8.335127 27 C 6.081495 9.172625 10.102886 8.701565 9.672020 28 C 6.769286 9.493663 9.994001 9.168741 10.147323 29 C 6.299595 8.784867 8.808338 8.415629 9.384827 30 C 4.983984 7.643098 7.597528 7.032098 8.000716 31 C 8.199165 10.752497 11.250053 10.594956 11.573456 32 H 7.348287 6.913418 5.481554 4.582492 3.630790 33 H 7.407089 7.256097 2.722822 4.920361 4.568586 34 H 3.018997 2.587717 4.475009 2.443320 2.843019 35 H 6.279974 2.671053 4.491476 6.024798 6.383385 36 H 3.735304 5.613930 3.060457 3.328287 4.062845 37 H 2.445413 6.676684 8.112294 5.281769 6.153008 38 H 4.433767 8.072433 9.397438 7.233145 8.164634 39 H 6.778372 9.919221 11.115794 9.496810 10.454672 40 H 7.123290 9.274990 8.949848 9.027847 9.979263 41 H 4.916616 7.242957 6.675348 6.577028 7.518390 42 H 5.273354 6.493378 2.225705 3.351813 3.511002 43 H 4.671553 6.974383 3.801275 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631977 6.149758 0.000000 10 N 15.705917 14.236571 13.662387 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436851 12 C 1.320452 2.198062 1.340252 7.204706 14.605948 13 C 3.609113 2.433019 1.453472 4.887418 12.313874 14 C 4.484044 2.893495 2.443257 3.775367 11.367908 15 C 4.974072 3.807950 3.319597 3.611053 10.982757 16 C 5.599179 4.308720 4.240186 4.037015 11.148556 17 C 6.198072 5.269852 5.174627 4.841707 11.403555 18 C 6.475138 5.939009 5.545598 5.117064 11.272002 19 C 5.720279 5.424993 4.768229 5.065560 11.466693 20 C 4.817863 4.332871 3.561522 4.532444 11.479153 21 C 5.799714 4.359281 3.772981 2.408598 9.944046 22 C 7.094274 5.403924 5.045812 1.298885 8.870303 23 C 9.187034 7.245254 7.168323 2.302650 7.767993 24 C 9.313551 7.569923 7.251206 1.377489 6.861097 25 C 10.645628 8.982816 8.577721 2.458129 5.386656 26 C 11.820882 10.043162 9.749494 3.742776 4.826613 27 C 13.056425 11.343071 10.980754 4.877946 3.505863 28 C 13.239022 11.693823 11.180685 5.071967 2.591308 29 C 12.209177 10.805586 10.182845 4.218836 3.507076 30 C 10.881577 9.433930 8.844789 2.834656 4.828398 31 C 14.598763 13.098546 12.548487 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203908 33 H 2.148074 3.227087 2.129524 7.349036 14.523696 34 H 5.898956 4.286034 4.496366 4.125122 11.235846 35 H 7.515004 7.022000 6.627650 5.553725 11.027572 36 H 6.057247 4.903720 4.051112 2.561360 9.696419 37 H 10.039072 8.014597 8.054805 3.345516 7.736194 38 H 11.859223 9.957865 9.806435 4.102643 5.627230 39 H 13.964179 12.180576 11.887445 5.843177 3.487070 40 H 12.529887 11.279828 10.551547 4.847626 3.489266 41 H 10.106939 8.806853 8.110564 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952374 12.116592 43 H 4.151385 2.776223 2.082903 5.064230 12.354639 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733862 4.148412 2.692118 1.562800 0.000000 16 C 5.135421 5.062741 3.899768 2.590203 1.481175 17 C 5.873283 5.756844 4.988720 3.820901 2.452507 18 C 6.446919 5.898193 5.303716 4.366318 2.817750 19 C 5.908797 4.980177 4.497921 3.874427 2.430283 20 C 4.962118 3.929155 3.172672 2.669600 1.471204 21 C 5.507346 4.805586 2.594816 1.469419 1.578237 22 C 6.626135 6.180049 3.870023 2.618386 2.688001 23 C 8.501443 8.398476 6.064268 4.790681 4.901801 24 C 8.810887 8.385425 6.021027 4.834206 4.745741 25 C 10.214051 9.657926 7.295291 6.185320 5.980038 26 C 11.294250 10.884061 8.492237 7.339921 7.191235 27 C 12.587410 12.074358 9.688754 8.585265 8.365414 28 C 12.907222 12.178744 9.850805 8.844018 8.517350 29 C 11.982254 11.103927 8.846903 7.919597 7.529574 30 C 10.617994 9.800998 7.521638 6.551891 6.203121 31 C 14.304297 13.514314 11.206632 10.236485 9.873610 32 H 1.080538 3.135850 4.464263 4.895188 5.516715 33 H 3.149724 1.079865 2.881252 4.052966 4.429367 34 H 5.197869 5.478171 4.174150 2.767360 2.220290 35 H 7.509677 6.948076 6.340769 5.367478 3.807618 36 H 5.982677 4.912566 2.752881 2.177942 2.208629 37 H 9.265397 9.315594 7.003098 5.730340 5.880440 38 H 11.218143 11.004181 8.611628 7.405231 7.360612 39 H 13.435034 13.015379 10.612756 9.482978 9.299257 40 H 12.413950 11.378532 9.215818 8.391889 7.930342 41 H 9.946792 8.985465 6.790998 5.916733 5.504217 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891547 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349249 1.330643 0.000000 21 C 2.640148 3.737818 4.070469 3.646718 2.647994 22 C 3.122324 4.173995 4.696525 4.618988 3.883264 23 C 4.786222 5.660623 6.400002 6.679890 6.159914 24 C 4.871946 5.629627 6.067501 6.226505 5.782659 25 C 6.121219 6.705870 6.956749 7.135485 6.839544 26 C 7.173911 7.732709 8.093671 8.394718 8.132303 27 C 8.379966 8.837854 9.065728 9.362261 9.189592 28 C 8.675991 9.047772 9.053123 9.244805 9.144803 29 C 7.835465 8.194290 8.057944 8.123238 8.022550 30 C 6.531726 6.990759 6.951180 6.992591 6.791890 31 C 10.036778 10.337383 10.259302 10.453206 10.421470 32 H 5.687589 6.360045 7.060136 6.670659 5.822030 33 H 5.510840 6.108043 5.998486 4.906510 3.911567 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391351 4.388036 3.711106 2.720455 37 H 5.619653 6.443310 7.270285 7.651884 7.172027 38 H 7.210890 7.831785 8.375083 8.754575 8.441080 39 H 9.229902 9.681202 9.979950 10.342336 10.178115 40 H 8.337578 8.617629 8.304239 8.276509 8.242141 41 H 5.999796 6.446802 6.264011 6.158131 5.942491 42 H 4.300112 5.231667 5.249866 4.237857 2.939468 43 H 4.683445 5.875084 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346272 9.049094 9.481729 10.915902 33 H 5.014362 6.460995 8.788462 8.611999 9.788730 34 H 2.959983 3.087632 4.335752 4.719747 6.058491 35 H 4.902221 5.340562 6.806819 6.389185 7.097572 36 H 1.084787 2.123879 4.473734 3.903871 4.933686 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453727 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478416 6.206920 7.348788 43 H 3.054080 4.067475 6.032201 6.075729 7.344312 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252099 13.650152 12.783014 11.407889 33 H 11.075733 12.195940 12.177827 11.026702 9.779170 34 H 6.969139 8.247128 8.713351 8.012038 6.689543 35 H 8.171674 9.030409 8.948819 7.984100 7.003242 36 H 6.264242 7.322201 7.297141 6.197581 4.909182 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628209 9.735039 9.742249 8.635602 7.371089 43 H 8.468409 9.671501 9.894841 8.958984 7.647894 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464785 4.164851 0.000000 34 H 10.104895 5.615484 6.075243 0.000000 35 H 10.069656 8.092429 6.992954 4.187331 0.000000 36 H 8.611042 6.910828 4.891509 3.968930 5.151657 37 H 6.630389 9.733331 9.761092 5.043113 7.621783 38 H 4.579740 11.774683 11.296363 6.846442 8.506032 39 H 2.672691 14.056939 13.177972 9.017525 9.920861 40 H 2.673503 13.263413 11.200779 8.633010 8.174049 41 H 4.595034 10.788725 8.889315 6.303648 6.364902 42 H 11.044053 5.197641 2.576500 4.785608 6.232285 43 H 11.248735 4.794997 3.549550 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628208 2.245095 0.000000 39 H 8.326085 4.696558 2.451927 0.000000 40 H 6.506371 6.336502 4.950084 4.296198 0.000000 41 H 4.090024 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481376 8.878835 10.711908 8.882099 43 H 3.188511 6.905883 8.532992 10.555668 9.373360 41 42 43 41 H 0.000000 42 H 6.532815 0.000000 43 H 6.992967 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193392 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8030356779 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000001 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2161 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2143. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2512 779. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001085 0.000000168 -0.000000460 2 9 0.000000517 0.000001894 -0.000000404 3 9 0.000001434 -0.000000237 0.000000458 4 8 -0.000000574 -0.000000090 -0.000000098 5 1 -0.000000525 -0.000000068 -0.000000192 6 7 0.000000821 -0.000000505 0.000000346 7 7 -0.000000140 -0.000000260 0.000000055 8 7 0.000000248 -0.000000697 0.000000262 9 7 -0.000000178 -0.000000230 -0.000000035 10 7 -0.000000282 -0.000000289 -0.000000265 11 6 0.000000153 -0.000000347 0.000000188 12 6 0.000000748 -0.000000690 0.000000593 13 6 0.000000144 -0.000000842 0.000000277 14 6 -0.000000004 -0.000000306 0.000000070 15 6 0.000000458 0.000000053 0.000000153 16 6 0.000000150 0.000000917 -0.000000258 17 6 0.000000933 0.000001451 -0.000000083 18 6 0.000001235 0.000001132 0.000000092 19 6 0.000001343 0.000000760 0.000000309 20 6 0.000001161 0.000000167 0.000000427 21 6 0.000000055 -0.000000265 0.000000126 22 6 -0.000000367 -0.000000089 -0.000000051 23 6 -0.000001202 0.000000188 -0.000000463 24 6 -0.000000677 0.000000024 -0.000000237 25 6 -0.000000644 -0.000000038 -0.000000201 26 6 -0.000001144 0.000000159 -0.000000497 27 6 -0.000001128 -0.000000062 -0.000000475 28 6 -0.000000453 -0.000000162 -0.000000248 29 6 0.000000139 -0.000000230 -0.000000018 30 6 -0.000000042 -0.000000299 0.000000034 31 6 -0.000000569 0.000000055 0.000000351 32 1 -0.000000038 -0.000000028 -0.000000034 33 1 0.000001183 -0.000000939 0.000000690 34 1 -0.000000166 0.000000936 -0.000000352 35 1 0.000001624 0.000001555 0.000000063 36 1 0.000000400 -0.000000598 0.000000322 37 1 -0.000001610 0.000000321 -0.000000663 38 1 -0.000001570 0.000000275 -0.000000629 39 1 -0.000001452 0.000000210 -0.000000536 40 1 0.000000436 -0.000000411 0.000000315 41 1 0.000000298 -0.000000369 0.000000233 42 1 0.000000573 -0.000001020 0.000000528 43 1 -0.000000203 -0.000001199 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000098 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 88 104 106 137 DE= 4.55D-12 DEPred=-4.85D-12 R=-9.38D-01 Trust test=-9.38D-01 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00038 0.00181 0.00250 0.00452 0.00742 Eigenvalues --- 0.01060 0.01275 0.01525 0.01641 0.01830 Eigenvalues --- 0.01894 0.01999 0.02003 0.02030 0.02075 Eigenvalues --- 0.02118 0.02167 0.02174 0.02197 0.02216 Eigenvalues --- 0.02234 0.02244 0.02260 0.02322 0.02366 Eigenvalues --- 0.02473 0.02526 0.02577 0.02603 0.02727 Eigenvalues --- 0.03258 0.03512 0.03789 0.04846 0.05525 Eigenvalues --- 0.05751 0.05915 0.06442 0.06724 0.07522 Eigenvalues --- 0.07969 0.08575 0.09172 0.09949 0.11766 Eigenvalues --- 0.12956 0.13639 0.15231 0.15727 0.15828 Eigenvalues --- 0.15912 0.15952 0.16000 0.16018 0.16100 Eigenvalues --- 0.16333 0.17613 0.19408 0.20559 0.20973 Eigenvalues --- 0.21974 0.22290 0.22466 0.22906 0.23460 Eigenvalues --- 0.23953 0.24088 0.24407 0.24754 0.24888 Eigenvalues --- 0.24997 0.25845 0.25946 0.27219 0.28400 Eigenvalues --- 0.28718 0.29718 0.31188 0.31663 0.32376 Eigenvalues --- 0.33153 0.33749 0.34412 0.34672 0.34989 Eigenvalues --- 0.35216 0.35296 0.35387 0.35460 0.35475 Eigenvalues --- 0.35484 0.35611 0.35681 0.35888 0.35962 Eigenvalues --- 0.36068 0.36224 0.36552 0.39588 0.42257 Eigenvalues --- 0.42739 0.43080 0.44613 0.46211 0.46393 Eigenvalues --- 0.46990 0.48136 0.48683 0.48866 0.49750 Eigenvalues --- 0.51107 0.51683 0.51761 0.52792 0.53953 Eigenvalues --- 0.55306 0.55945 0.58870 0.59754 0.63823 Eigenvalues --- 0.65016 0.69205 1.19933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.56775253D-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: 0.30308 0.69692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 -0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 -0.00000 2.55889 R5 1.85462 0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 -0.00000 0.00000 -0.00000 2.55747 R8 2.49529 0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 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-0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 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 0.000006 0.000004 NO Predicted change in Energy=-1.071069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704795 5.287711 7.303584 2 9 0 -1.133238 7.890972 3.766145 3 9 0 3.822593 9.715660 3.919580 4 8 0 3.136763 5.682794 4.877087 5 1 0 3.383846 5.429995 3.961535 6 7 0 5.344247 7.383664 0.976041 7 7 0 4.519325 5.987256 2.532658 8 7 0 5.005888 7.108926 3.116843 9 7 0 2.010130 7.549707 8.469475 10 7 0 -0.422617 9.362525 15.450269 11 6 0 4.742450 6.202934 1.250429 12 6 0 5.487714 7.927061 2.170918 13 6 0 4.928924 7.269555 4.559361 14 6 0 3.522456 6.995626 5.054909 15 6 0 2.376017 8.048013 4.911732 16 6 0 1.037593 7.525824 4.551425 17 6 0 0.081571 8.356595 4.102357 18 6 0 0.274798 9.788486 4.207924 19 6 0 1.550891 10.215996 4.186966 20 6 0 2.585959 9.400617 4.372449 21 6 0 3.025140 7.624232 6.286462 22 6 0 2.275304 6.935005 7.356404 23 6 0 1.066976 5.490197 8.883085 24 6 0 1.322290 6.746503 9.352205 25 6 0 0.939914 7.292738 10.667429 26 6 0 0.257174 6.517377 11.611101 27 6 0 -0.095444 7.044539 12.840484 28 6 0 0.233005 8.368267 13.148859 29 6 0 0.915189 9.152636 12.215179 30 6 0 1.262825 8.615128 10.987746 31 6 0 -0.129874 8.918742 14.422285 32 1 0 4.461222 5.483676 0.494691 33 1 0 5.921485 8.890495 2.393954 34 1 0 0.833428 6.470129 4.665983 35 1 0 -0.580711 10.406734 4.473381 36 1 0 3.628622 8.430187 6.690205 37 1 0 0.550486 4.677664 9.371301 38 1 0 -0.004134 5.489116 11.389815 39 1 0 -0.624150 6.436041 13.564868 40 1 0 1.169503 10.178693 12.454605 41 1 0 1.791070 9.216225 10.258654 42 1 0 5.264835 8.271439 4.807236 43 1 0 5.590741 6.540318 5.033380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229232 0.000000 3 F 5.961818 5.283302 0.000000 4 O 2.845085 4.933878 4.201332 0.000000 5 H 3.742826 5.147682 4.308269 0.981423 0.000000 6 N 7.594500 7.071057 4.051921 4.794174 4.071016 7 N 5.583249 6.090738 4.038563 2.738708 1.908283 8 N 5.634078 6.222704 2.973153 2.936995 2.482606 9 N 2.563037 5.667322 5.355176 4.202370 5.167378 10 N 9.354062 11.797848 12.292408 11.747416 12.725759 11 C 6.834154 6.610749 4.506634 4.000178 3.129431 12 C 6.900789 6.810510 3.004919 4.229308 3.723964 13 C 4.674770 6.145336 2.759841 2.414663 2.475609 14 C 3.358184 4.913049 2.962708 1.379822 1.914649 15 C 3.713591 3.694847 2.420330 2.484793 2.961859 16 C 3.609527 2.337200 3.598727 2.812354 3.200840 17 C 4.722368 1.343727 3.984433 4.133233 4.414730 18 C 5.646678 2.403808 3.560238 5.049290 5.359415 19 C 5.833094 3.575944 2.341465 4.851925 5.129947 20 C 5.126792 4.059440 1.354107 3.792131 4.070788 21 C 2.870049 4.869831 3.257626 2.401662 3.216929 22 C 1.744089 5.042023 4.683792 2.908119 3.875443 23 C 1.715412 6.065289 7.077029 4.513217 5.439959 24 C 2.543862 6.208341 6.676887 4.944742 5.919673 25 C 3.990067 7.230738 7.727474 6.398916 7.376424 26 C 4.707695 8.084760 9.060944 7.371262 8.335126 27 C 6.081495 9.172628 10.102892 8.701564 9.672019 28 C 6.769286 9.493669 9.994008 9.168740 10.147322 29 C 6.299595 8.784875 8.808346 8.415628 9.384826 30 C 4.983984 7.643105 7.597535 7.032097 8.000715 31 C 8.199165 10.752505 11.250061 10.594955 11.573455 32 H 7.348287 6.913427 5.481552 4.582493 3.630790 33 H 7.407090 7.256105 2.722826 4.920363 4.568586 34 H 3.018995 2.587717 4.475008 2.443320 2.843019 35 H 6.279966 2.671053 4.491476 6.024798 6.383386 36 H 3.735305 5.613928 3.060462 3.328287 4.062845 37 H 2.445413 6.676680 8.112296 5.281768 6.153007 38 H 4.433766 8.072430 9.397442 7.233144 8.164633 39 H 6.778372 9.919222 11.115799 9.496809 10.454672 40 H 7.123290 9.275000 8.949856 9.027846 9.979262 41 H 4.916616 7.242966 6.675356 6.577028 7.518389 42 H 5.273355 6.493378 2.225707 3.351813 3.511002 43 H 4.671555 6.974385 3.801276 2.604186 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631976 6.149758 0.000000 10 N 15.705919 14.236569 13.662385 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436852 12 C 1.320452 2.198062 1.340252 7.204707 14.605948 13 C 3.609113 2.433020 1.453472 4.887416 12.313870 14 C 4.484045 2.893494 2.443257 3.775367 11.367907 15 C 4.974074 3.807950 3.319598 3.611055 10.982762 16 C 5.599184 4.308721 4.240188 4.037018 11.148564 17 C 6.198081 5.269857 5.174631 4.841708 11.403562 18 C 6.475149 5.939013 5.545603 5.117062 11.272008 19 C 5.720288 5.424996 4.768233 5.065559 11.466698 20 C 4.817867 4.332872 3.561524 4.532446 11.479158 21 C 5.799716 4.359281 3.772981 2.408598 9.944046 22 C 7.094276 5.403923 5.045812 1.298885 8.870303 23 C 9.187035 7.245254 7.168323 2.302650 7.767993 24 C 9.313552 7.569922 7.251206 1.377489 6.861097 25 C 10.645629 8.982815 8.577720 2.458129 5.386656 26 C 11.820883 10.043161 9.749494 3.742776 4.826613 27 C 13.056426 11.343070 10.980753 4.877946 3.505863 28 C 13.239023 11.693822 11.180684 5.071967 2.591308 29 C 12.209179 10.805584 10.182843 4.218836 3.507076 30 C 10.881578 9.433929 8.844788 2.834656 4.828398 31 C 14.598765 13.098545 12.548486 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203910 33 H 2.148074 3.227087 2.129524 7.349038 14.523698 34 H 5.898958 4.286033 4.496367 4.125127 11.235855 35 H 7.515016 7.022005 6.627655 5.553722 11.027577 36 H 6.057248 4.903720 4.051112 2.561359 9.696417 37 H 10.039073 8.014596 8.054805 3.345517 7.736194 38 H 11.859223 9.957863 9.806434 4.102643 5.627230 39 H 13.964180 12.180575 11.887444 5.843177 3.487070 40 H 12.529889 11.279827 10.551546 4.847627 3.489266 41 H 10.106941 8.806852 8.110563 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116589 43 H 4.151385 2.776224 2.082903 5.064227 12.354631 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612092 1.516165 0.000000 15 C 4.733863 4.148415 2.692118 1.562799 0.000000 16 C 5.135424 5.062745 3.899769 2.590204 1.481175 17 C 5.873290 5.756851 4.988721 3.820901 2.452507 18 C 6.446927 5.898202 5.303717 4.366318 2.817750 19 C 5.908804 4.980185 4.497922 3.874427 2.430282 20 C 4.962121 3.929159 3.172672 2.669600 1.471204 21 C 5.507347 4.805588 2.594816 1.469419 1.578237 22 C 6.626135 6.180050 3.870022 2.618386 2.688002 23 C 8.501443 8.398476 6.064268 4.790681 4.901801 24 C 8.810888 8.385425 6.021026 4.834206 4.745743 25 C 10.214051 9.657927 7.295289 6.185320 5.980040 26 C 11.294250 10.884062 8.492235 7.339921 7.191236 27 C 12.587410 12.074359 9.688752 8.585265 8.365416 28 C 12.907223 12.178744 9.850802 8.844018 8.517354 29 C 11.982255 11.103927 8.846899 7.919596 7.529579 30 C 10.617995 9.800999 7.521635 6.551891 6.203125 31 C 14.304298 13.514315 11.206629 10.236484 9.873615 32 H 1.080538 3.135850 4.464264 4.895189 5.516716 33 H 3.149724 1.079865 2.881251 4.052968 4.429371 34 H 5.197870 5.478172 4.174151 2.767361 2.220290 35 H 7.509686 6.948085 6.340769 5.367477 3.807618 36 H 5.982678 4.912567 2.752881 2.177942 2.208630 37 H 9.265397 9.315595 7.003098 5.730340 5.880439 38 H 11.218143 11.004182 8.611627 7.405230 7.360613 39 H 13.435034 13.015380 10.612753 9.482978 9.299259 40 H 12.413951 11.378533 9.215813 8.391889 7.930347 41 H 9.946793 8.985466 6.790994 5.916732 5.504222 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891548 3.182351 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438097 2.726699 2.349250 1.330643 0.000000 21 C 2.640148 3.737816 4.070466 3.646715 2.647993 22 C 3.122324 4.173993 4.696521 4.618985 3.883264 23 C 4.786221 5.660620 6.399997 6.679887 6.159913 24 C 4.871949 5.629626 6.067498 6.226504 5.782660 25 C 6.121223 6.705872 6.956748 7.135485 6.839546 26 C 7.173913 7.732709 8.093670 8.394717 8.132305 27 C 8.379970 8.837856 9.065728 9.362262 9.189594 28 C 8.675998 9.047777 9.053126 9.244807 9.144808 29 C 7.835472 8.194296 8.057949 8.123242 8.022555 30 C 6.531733 6.990764 6.951184 6.992594 6.791894 31 C 10.036785 10.337390 10.259307 10.453210 10.421475 32 H 5.687593 6.360053 7.060145 6.670666 5.822032 33 H 5.510845 6.108050 5.998495 4.906519 3.911573 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391349 4.388033 3.711103 2.720455 37 H 5.619652 6.443306 7.270280 7.651880 7.172026 38 H 7.210891 7.831783 8.375079 8.754572 8.441081 39 H 9.229906 9.681203 9.979950 10.342336 10.178117 40 H 8.337587 8.617638 8.304246 8.276515 8.242147 41 H 5.999804 6.446809 6.264017 6.158135 5.942496 42 H 4.300112 5.231667 5.249865 4.237855 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049094 9.481730 10.915903 33 H 5.014364 6.460997 8.788464 8.612001 9.788731 34 H 2.959984 3.087634 4.335754 4.719751 6.058497 35 H 4.902217 5.340557 6.806812 6.389181 7.097570 36 H 1.084787 2.123878 4.473734 3.903870 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402261 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453727 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478416 6.206919 7.348786 43 H 3.054079 4.067474 6.032200 6.075726 7.344307 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433987 2.453197 3.718581 32 H 11.929675 13.252099 13.650153 12.783016 11.407890 33 H 11.075734 12.195941 12.177828 11.026703 9.779171 34 H 6.969144 8.247134 8.713359 8.012047 6.689551 35 H 8.171670 9.030407 8.948821 7.984104 7.003244 36 H 6.264241 7.322200 7.297140 6.197579 4.909180 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628208 9.735037 9.742246 8.635598 7.371086 43 H 8.468405 9.671495 9.894834 8.958976 7.647887 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464786 4.164851 0.000000 34 H 10.104904 5.615484 6.075245 0.000000 35 H 10.069660 8.092439 6.992963 4.187331 0.000000 36 H 8.611041 6.910829 4.891511 3.968931 5.151652 37 H 6.630389 9.733331 9.761093 5.043115 7.621776 38 H 4.579741 11.774683 11.296364 6.846445 8.506025 39 H 2.672691 14.056940 13.177973 9.017530 9.920858 40 H 2.673503 13.263414 11.200780 8.633020 8.174056 41 H 4.595034 10.788727 8.889316 6.303657 6.364907 42 H 11.044050 5.197641 2.576499 4.785608 6.232283 43 H 11.248728 4.794998 3.549548 4.771995 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628208 2.245095 0.000000 39 H 8.326084 4.696558 2.451927 0.000000 40 H 6.506369 6.336502 4.950084 4.296198 0.000000 41 H 4.090022 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481376 8.878834 10.711907 8.882095 43 H 3.188509 6.905882 8.532990 10.555664 9.373351 41 42 43 41 H 0.000000 42 H 6.532812 0.000000 43 H 6.992959 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193389 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028682954 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3073 1121. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2485 2411. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001054 0.000000105 -0.000000400 2 9 0.000000546 0.000001923 -0.000000404 3 9 0.000001290 -0.000000287 0.000000615 4 8 -0.000000562 -0.000000115 -0.000000214 5 1 -0.000000556 -0.000000068 -0.000000129 6 7 0.000000654 -0.000000446 0.000000434 7 7 -0.000000089 -0.000000413 0.000000061 8 7 0.000000341 -0.000000610 0.000000363 9 7 -0.000000224 -0.000000150 -0.000000036 10 7 -0.000000433 -0.000000093 0.000000078 11 6 0.000000142 -0.000000243 0.000000102 12 6 0.000000784 -0.000000730 0.000000423 13 6 0.000000175 -0.000000836 0.000000321 14 6 -0.000000010 -0.000000331 0.000000096 15 6 0.000000502 0.000000349 0.000000099 16 6 0.000000399 0.000000804 -0.000000099 17 6 0.000000548 0.000001296 -0.000000205 18 6 0.000001376 0.000001295 0.000000067 19 6 0.000001772 0.000000578 0.000000332 20 6 0.000000970 0.000000270 0.000000264 21 6 0.000000124 -0.000000276 0.000000092 22 6 -0.000000348 -0.000000110 -0.000000074 23 6 -0.000001175 0.000000169 -0.000000487 24 6 -0.000000704 -0.000000043 -0.000000241 25 6 -0.000000619 -0.000000048 -0.000000209 26 6 -0.000001112 0.000000098 -0.000000370 27 6 -0.000001001 0.000000250 -0.000000317 28 6 -0.000000525 -0.000000069 -0.000000045 29 6 -0.000000122 -0.000000348 0.000000211 30 6 -0.000000099 -0.000000193 0.000000078 31 6 -0.000000294 -0.000000366 -0.000000534 32 1 -0.000000068 -0.000000012 -0.000000009 33 1 0.000001164 -0.000000958 0.000000715 34 1 -0.000000202 0.000000904 -0.000000343 35 1 0.000001496 0.000001604 0.000000081 36 1 0.000000393 -0.000000616 0.000000322 37 1 -0.000001603 0.000000336 -0.000000666 38 1 -0.000001516 0.000000252 -0.000000621 39 1 -0.000001385 0.000000202 -0.000000588 40 1 0.000000386 -0.000000449 0.000000239 41 1 0.000000274 -0.000000352 0.000000186 42 1 0.000000577 -0.000001048 0.000000520 43 1 -0.000000208 -0.000001224 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000045 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 88 104 106 138 DE= 2.59D-11 DEPred=-1.07D-11 R=-2.42D+00 Trust test=-2.42D+00 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00123 0.00228 0.00288 0.00451 0.00747 Eigenvalues --- 0.01036 0.01296 0.01538 0.01647 0.01831 Eigenvalues --- 0.01880 0.01984 0.02003 0.02029 0.02078 Eigenvalues --- 0.02118 0.02167 0.02175 0.02200 0.02217 Eigenvalues --- 0.02234 0.02243 0.02266 0.02325 0.02397 Eigenvalues --- 0.02476 0.02527 0.02576 0.02603 0.02732 Eigenvalues --- 0.03116 0.03481 0.03865 0.04880 0.05539 Eigenvalues --- 0.05753 0.05906 0.06467 0.06730 0.07509 Eigenvalues --- 0.07992 0.08595 0.09164 0.09989 0.11694 Eigenvalues --- 0.13042 0.13592 0.15229 0.15723 0.15832 Eigenvalues --- 0.15896 0.15953 0.16000 0.16018 0.16100 Eigenvalues --- 0.16323 0.17602 0.19449 0.20655 0.20960 Eigenvalues --- 0.21969 0.22275 0.22552 0.22896 0.23474 Eigenvalues --- 0.23945 0.24091 0.24408 0.24737 0.24903 Eigenvalues --- 0.24998 0.25788 0.25934 0.27517 0.28266 Eigenvalues --- 0.28666 0.29698 0.31063 0.31709 0.32380 Eigenvalues --- 0.33155 0.33568 0.34366 0.34626 0.35021 Eigenvalues --- 0.35199 0.35283 0.35386 0.35463 0.35471 Eigenvalues --- 0.35487 0.35611 0.35688 0.35887 0.35968 Eigenvalues --- 0.36069 0.36267 0.36472 0.39706 0.42308 Eigenvalues --- 0.42738 0.43202 0.44053 0.46181 0.46397 Eigenvalues --- 0.46926 0.48181 0.48423 0.48862 0.49744 Eigenvalues --- 0.50958 0.51634 0.51719 0.52905 0.53884 Eigenvalues --- 0.55282 0.55676 0.58570 0.59719 0.60590 Eigenvalues --- 0.64870 0.68363 1.19682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.00835794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.99800 0.00200 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 -0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 -0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 -0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 -0.00000 -0.00000 -0.00000 2.79901 R24 2.78017 -0.00000 -0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 -0.00000 -0.00000 -0.00000 2.73768 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 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-0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 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 0.000013 0.000004 NO Predicted change in Energy=-4.784264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704814 5.287702 7.303592 2 9 0 -1.133231 7.890972 3.766153 3 9 0 3.822604 9.715661 3.919600 4 8 0 3.136766 5.682791 4.877085 5 1 0 3.383846 5.429994 3.961533 6 7 0 5.344220 7.383677 0.976033 7 7 0 4.519318 5.987258 2.532651 8 7 0 5.005882 7.108927 3.116836 9 7 0 2.010139 7.549702 8.469478 10 7 0 -0.422645 9.362537 15.450254 11 6 0 4.742430 6.202943 1.250420 12 6 0 5.487696 7.927068 2.170911 13 6 0 4.928928 7.269548 4.559355 14 6 0 3.522463 6.995622 5.054911 15 6 0 2.376023 8.048012 4.911741 16 6 0 1.037599 7.525824 4.551437 17 6 0 0.081578 8.356595 4.102364 18 6 0 0.274807 9.788485 4.207927 19 6 0 1.550901 10.215996 4.186970 20 6 0 2.585966 9.400616 4.372459 21 6 0 3.025152 7.624226 6.286466 22 6 0 2.275318 6.934998 7.356410 23 6 0 1.066991 5.490190 8.883091 24 6 0 1.322300 6.746498 9.352209 25 6 0 0.939918 7.292736 10.667430 26 6 0 0.257171 6.517378 11.611099 27 6 0 -0.095455 7.044544 12.840479 28 6 0 0.232993 8.368272 13.148852 29 6 0 0.915183 9.152638 12.215176 30 6 0 1.262827 8.615127 10.987746 31 6 0 -0.129895 8.918751 14.422273 32 1 0 4.461198 5.483687 0.494681 33 1 0 5.921464 8.890504 2.393948 34 1 0 0.833432 6.470130 4.665999 35 1 0 -0.580702 10.406734 4.473380 36 1 0 3.628637 8.430179 6.690209 37 1 0 0.550503 4.677657 9.371309 38 1 0 -0.004137 5.489116 11.389814 39 1 0 -0.624166 6.436048 13.564861 40 1 0 1.169496 10.178695 12.454600 41 1 0 1.791076 9.216222 10.258656 42 1 0 5.264845 8.271429 4.807235 43 1 0 5.590746 6.540306 5.033366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229243 0.000000 3 F 5.961816 5.283307 0.000000 4 O 2.845086 4.933873 4.201332 0.000000 5 H 3.742827 5.147676 4.308272 0.981423 0.000000 6 N 7.594498 7.071032 4.051920 4.794171 4.071014 7 N 5.583251 6.090728 4.038568 2.738709 1.908283 8 N 5.634077 6.222693 2.973153 2.936994 2.482605 9 N 2.563037 5.667319 5.355165 4.202372 5.167379 10 N 9.354062 11.797824 12.292389 11.747418 12.725761 11 C 6.834154 6.610729 4.506638 4.000177 3.129430 12 C 6.900787 6.810490 3.004914 4.229306 3.723962 13 C 4.674768 6.145332 2.759838 2.414663 2.475607 14 C 3.358184 4.913047 2.962706 1.379821 1.914649 15 C 3.713594 3.694847 2.420329 2.484793 2.961861 16 C 3.609532 2.337200 3.598729 2.812351 3.200839 17 C 4.722378 1.343727 3.984437 4.133230 4.414725 18 C 5.646690 2.403808 3.560239 5.049287 5.359410 19 C 5.833104 3.575946 2.341465 4.851925 5.129944 20 C 5.126796 4.059441 1.354107 3.792130 4.070788 21 C 2.870049 4.869833 3.257619 2.401662 3.216929 22 C 1.744090 5.042026 4.683784 2.908121 3.875444 23 C 1.715412 6.065293 7.077022 4.513219 5.439961 24 C 2.543862 6.208339 6.676877 4.944744 5.919675 25 C 3.990067 7.230729 7.727461 6.398918 7.376426 26 C 4.707695 8.084748 9.060931 7.371265 8.335129 27 C 6.081495 9.172612 10.102877 8.701567 9.672021 28 C 6.769286 9.493652 9.993991 9.168742 10.147324 29 C 6.299595 8.784861 8.808329 8.415630 9.384828 30 C 4.983984 7.643094 7.597520 7.032098 8.000716 31 C 8.199164 10.752484 11.250042 10.594957 11.573456 32 H 7.348287 6.913406 5.481557 4.582492 3.630789 33 H 7.407086 7.256083 2.722814 4.920359 4.568584 34 H 3.018996 2.587717 4.475012 2.443318 2.843020 35 H 6.279982 2.671052 4.491476 6.024797 6.383383 36 H 3.735304 5.613932 3.060450 3.328287 4.062844 37 H 2.445413 6.676685 8.112290 5.281770 6.153009 38 H 4.433767 8.072420 9.397431 7.233147 8.164636 39 H 6.778372 9.919204 11.115785 9.496812 10.454674 40 H 7.123290 9.274984 8.949838 9.027847 9.979264 41 H 4.916616 7.242958 6.675340 6.577029 7.518390 42 H 5.273352 6.493379 2.225704 3.351813 3.511001 43 H 4.671553 6.974381 3.801273 2.604183 2.692958 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203376 6.631978 6.149758 0.000000 10 N 15.705913 14.236572 13.662388 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835430 15.436849 12 C 1.320452 2.198062 1.340252 7.204703 14.605946 13 C 3.609113 2.433019 1.453472 4.887420 12.313879 14 C 4.484042 2.893495 2.443257 3.775367 11.367908 15 C 4.974066 3.807951 3.319596 3.611050 10.982750 16 C 5.599170 4.308719 4.240183 4.037010 11.148545 17 C 6.198058 5.269848 5.174621 4.841705 11.403542 18 C 6.475121 5.939003 5.545591 5.117064 11.271992 19 C 5.720264 5.424989 4.768224 5.065560 11.466685 20 C 4.817854 4.332870 3.561519 4.532442 11.479144 21 C 5.799711 4.359281 3.772980 2.408598 9.944045 22 C 7.094271 5.403925 5.045811 1.298885 8.870303 23 C 9.187032 7.245256 7.168324 2.302650 7.767993 24 C 9.313548 7.569924 7.251207 1.377489 6.861097 25 C 10.645625 8.982818 8.577722 2.458129 5.386656 26 C 11.820879 10.043165 9.749497 3.742776 4.826613 27 C 13.056422 11.343073 10.980756 4.877946 3.505863 28 C 13.239018 11.693825 11.180687 5.071967 2.591308 29 C 12.209174 10.805587 10.182845 4.218836 3.507075 30 C 10.881573 9.433931 8.844790 2.834656 4.828397 31 C 14.598759 13.098548 12.548489 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594969 16.203906 33 H 2.148074 3.227087 2.129524 7.349033 14.523694 34 H 5.898951 4.286035 4.496365 4.125115 11.235832 35 H 7.514986 7.021995 6.627644 5.553727 11.027561 36 H 6.057243 4.903720 4.051111 2.561362 9.696421 37 H 10.039070 8.014599 8.054806 3.345516 7.736194 38 H 11.859221 9.957868 9.806438 4.102643 5.627230 39 H 13.964177 12.180579 11.887448 5.843177 3.487070 40 H 12.529882 11.279829 10.551548 4.847626 3.489265 41 H 10.106935 8.806853 8.110564 2.454879 5.645765 42 H 3.933512 3.308623 2.067830 4.952376 12.116597 43 H 4.151386 2.776220 2.082902 5.064236 12.354652 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073181 3.612089 1.516165 0.000000 15 C 4.733859 4.148407 2.692119 1.562801 0.000000 16 C 5.135416 5.062733 3.899767 2.590202 1.481175 17 C 5.873273 5.756832 4.988718 3.820900 2.452507 18 C 6.446907 5.898179 5.303715 4.366318 2.817749 19 C 5.908788 4.980165 4.497921 3.874428 2.430283 20 C 4.962114 3.929146 3.172673 2.669600 1.471204 21 C 5.507345 4.805583 2.594816 1.469418 1.578237 22 C 6.626134 6.180046 3.870024 2.618386 2.688001 23 C 8.501443 8.398474 6.064269 4.790682 4.901800 24 C 8.810887 8.385423 6.021030 4.834207 4.745739 25 C 10.214050 9.657924 7.295294 6.185320 5.980034 26 C 11.294250 10.884060 8.492242 7.339922 7.191229 27 C 12.587410 12.074357 9.688760 8.585266 8.365408 28 C 12.907221 12.178742 9.850810 8.844019 8.517344 29 C 11.982252 11.103925 8.846907 7.919597 7.529569 30 C 10.617993 9.800995 7.521641 6.551891 6.203117 31 C 14.304295 13.514312 11.206637 10.236485 9.873603 32 H 1.080538 3.135850 4.464263 4.895188 5.516713 33 H 3.149724 1.079865 2.881252 4.052963 4.429360 34 H 5.197867 5.478166 4.174150 2.767359 2.220290 35 H 7.509665 6.948062 6.340769 5.367479 3.807618 36 H 5.982676 4.912562 2.752881 2.177941 2.208629 37 H 9.265397 9.315593 7.003099 5.730340 5.880439 38 H 11.218143 11.004181 8.611633 7.405232 7.360607 39 H 13.435033 13.015379 10.612761 9.482979 9.299250 40 H 12.413948 11.378529 9.215821 8.391890 7.930337 41 H 9.946790 8.985462 6.791000 5.916733 5.504215 42 H 4.147588 2.668043 1.085381 2.173689 2.899332 43 H 3.891546 3.182354 1.092924 2.117917 3.552803 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448720 0.000000 19 C 2.762850 2.371379 1.345965 0.000000 20 C 2.438098 2.726700 2.349249 1.330643 0.000000 21 C 2.640147 3.737819 4.070472 3.646721 2.647994 22 C 3.122322 4.173996 4.696528 4.618991 3.883264 23 C 4.786220 5.660624 6.400004 6.679893 6.159913 24 C 4.871942 5.629625 6.067501 6.226506 5.782656 25 C 6.121213 6.705865 6.956746 7.135483 6.839539 26 C 7.173901 7.732700 8.093665 8.394713 8.132298 27 C 8.379956 8.837843 9.065719 9.362255 9.189584 28 C 8.675982 9.047763 9.053116 9.244799 9.144796 29 C 7.835458 8.194284 8.057941 8.123236 8.022544 30 C 6.531721 6.990756 6.951179 6.992591 6.791886 31 C 10.036767 10.337372 10.259293 10.453199 10.421462 32 H 5.687585 6.360035 7.060124 6.670650 5.822026 33 H 5.510831 6.108029 5.998469 4.906494 3.911556 34 H 1.081342 2.107539 3.396082 3.843923 3.427141 35 H 3.305243 2.186170 1.088390 2.159199 3.324191 36 H 3.479322 4.391353 4.388040 3.711110 2.720455 37 H 5.619652 6.443310 7.270288 7.651887 7.172026 38 H 7.210880 7.831775 8.375075 8.754570 8.441074 39 H 9.229891 9.681188 9.979939 10.342329 10.178107 40 H 8.337572 8.617625 8.304237 8.276507 8.242136 41 H 5.999793 6.446803 6.264014 6.158133 5.942488 42 H 4.300113 5.231668 5.249868 4.237859 2.939470 43 H 4.683444 5.875083 6.284204 5.526974 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339472 7.346271 9.049094 9.481729 10.915901 33 H 5.014358 6.460992 8.788460 8.611996 9.788727 34 H 2.959981 3.087628 4.335747 4.719739 6.058481 35 H 4.902226 5.340567 6.806824 6.389188 7.097572 36 H 1.084787 2.123879 4.473734 3.903873 4.933688 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402270 41 H 4.453727 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478416 6.206921 7.348791 43 H 3.054082 4.067478 6.032204 6.075735 7.344320 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929673 13.252097 13.650150 12.783012 11.407887 33 H 11.075731 12.195938 12.177824 11.026698 9.779166 34 H 6.969127 8.247115 8.713339 8.012029 6.689535 35 H 8.171668 9.030400 8.948813 7.984098 7.003243 36 H 6.264244 7.322204 7.297144 6.197583 4.909184 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628213 9.735044 9.742253 8.635605 7.371091 43 H 8.468419 9.671512 9.894852 8.958993 7.647902 31 32 33 34 35 31 C 0.000000 32 H 15.061727 0.000000 33 H 13.464782 4.164852 0.000000 34 H 10.104882 5.615482 6.075236 0.000000 35 H 10.069647 8.092416 6.992937 4.187330 0.000000 36 H 8.611045 6.910827 4.891504 3.968928 5.151663 37 H 6.630389 9.733331 9.761089 5.043109 7.621788 38 H 4.579740 11.774683 11.296362 6.846429 8.506024 39 H 2.672691 14.056938 13.177971 9.017510 9.920849 40 H 2.673502 13.263410 11.200775 8.633001 8.174048 41 H 4.595033 10.788724 8.889310 6.303643 6.364909 42 H 11.044057 5.197641 2.576501 4.785608 6.232287 43 H 11.248747 4.794995 3.549554 4.771993 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628211 2.245095 0.000000 39 H 8.326088 4.696559 2.451927 0.000000 40 H 6.506373 6.336502 4.950084 4.296197 0.000000 41 H 4.090025 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481376 8.878839 10.711913 8.882102 43 H 3.188514 6.905885 8.533003 10.555681 9.373369 41 42 43 41 H 0.000000 42 H 6.532816 0.000000 43 H 6.992972 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193397 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8034228728 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000017 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 912 274. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3189 1141. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001080 0.000000184 -0.000000456 2 9 0.000000563 0.000001951 -0.000000371 3 9 0.000001140 -0.000000348 0.000000531 4 8 -0.000000571 -0.000000131 -0.000000036 5 1 -0.000000555 -0.000000080 -0.000000217 6 7 0.000000809 -0.000000556 0.000000417 7 7 -0.000000231 -0.000000366 0.000000133 8 7 0.000000303 -0.000000756 0.000000256 9 7 -0.000000210 -0.000000145 0.000000088 10 7 -0.000000283 -0.000000294 -0.000000229 11 6 0.000000285 -0.000000079 0.000000101 12 6 0.000000709 -0.000000735 0.000000406 13 6 0.000000132 -0.000000801 0.000000357 14 6 -0.000000059 -0.000000420 0.000000049 15 6 0.000000570 0.000000306 0.000000137 16 6 0.000000210 0.000000814 -0.000000216 17 6 0.000000703 0.000001184 -0.000000172 18 6 0.000001356 0.000001470 -0.000000001 19 6 0.000001479 0.000000553 0.000000452 20 6 0.000001387 0.000000313 0.000000288 21 6 0.000000056 -0.000000222 0.000000145 22 6 -0.000000343 -0.000000218 -0.000000112 23 6 -0.000001197 0.000000199 -0.000000444 24 6 -0.000000686 0.000000010 -0.000000283 25 6 -0.000000651 -0.000000042 -0.000000232 26 6 -0.000001099 0.000000121 -0.000000455 27 6 -0.000001047 -0.000000058 -0.000000451 28 6 -0.000000472 -0.000000144 -0.000000179 29 6 0.000000037 -0.000000230 -0.000000022 30 6 -0.000000097 -0.000000260 -0.000000016 31 6 -0.000000540 0.000000046 0.000000268 32 1 -0.000000047 -0.000000030 0.000000004 33 1 0.000001190 -0.000000970 0.000000693 34 1 -0.000000186 0.000000899 -0.000000391 35 1 0.000001522 0.000001581 0.000000094 36 1 0.000000382 -0.000000600 0.000000360 37 1 -0.000001594 0.000000330 -0.000000670 38 1 -0.000001513 0.000000256 -0.000000614 39 1 -0.000001393 0.000000181 -0.000000514 40 1 0.000000402 -0.000000387 0.000000287 41 1 0.000000250 -0.000000354 0.000000207 42 1 0.000000588 -0.000000988 0.000000502 43 1 -0.000000218 -0.000001186 0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000071 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 88 104 106 139 DE= -2.73D-12 DEPred=-4.78D-12 R= 5.70D-01 Trust test= 5.70D-01 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00133 0.00192 0.00302 0.00447 0.00775 Eigenvalues --- 0.01041 0.01292 0.01530 0.01648 0.01831 Eigenvalues --- 0.01895 0.01994 0.02001 0.02035 0.02077 Eigenvalues --- 0.02119 0.02168 0.02175 0.02200 0.02219 Eigenvalues --- 0.02234 0.02244 0.02269 0.02331 0.02414 Eigenvalues --- 0.02483 0.02528 0.02576 0.02603 0.02746 Eigenvalues --- 0.03409 0.03492 0.03814 0.04874 0.05531 Eigenvalues --- 0.05770 0.05973 0.06499 0.06729 0.07503 Eigenvalues --- 0.07977 0.08586 0.09170 0.10006 0.11736 Eigenvalues --- 0.13022 0.13662 0.15228 0.15726 0.15827 Eigenvalues --- 0.15903 0.15955 0.16000 0.16018 0.16102 Eigenvalues --- 0.16330 0.17650 0.19509 0.20761 0.20961 Eigenvalues --- 0.21967 0.22276 0.22550 0.22943 0.23515 Eigenvalues --- 0.23967 0.24106 0.24408 0.24760 0.24901 Eigenvalues --- 0.25003 0.25804 0.25933 0.27419 0.28284 Eigenvalues --- 0.28606 0.29714 0.31017 0.31689 0.32388 Eigenvalues --- 0.33154 0.33461 0.34364 0.34580 0.35003 Eigenvalues --- 0.35198 0.35276 0.35388 0.35459 0.35466 Eigenvalues --- 0.35487 0.35609 0.35679 0.35883 0.35966 Eigenvalues --- 0.36070 0.36230 0.36448 0.39716 0.42296 Eigenvalues --- 0.42737 0.42836 0.43991 0.46211 0.46385 Eigenvalues --- 0.46901 0.48175 0.48383 0.48879 0.49746 Eigenvalues --- 0.50932 0.51669 0.51729 0.52919 0.53926 Eigenvalues --- 0.55248 0.55645 0.58474 0.59567 0.60514 Eigenvalues --- 0.64850 0.68368 1.19550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-7.88641120D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32811690D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74667 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00001 -0.00001 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79901 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73768 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 -0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28107 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 -0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 -0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 -0.00000 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2.10098 A63 2.07323 -0.00000 0.00000 0.00000 0.00000 2.07323 A64 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A65 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A66 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A67 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 0.00000 0.00000 0.00000 0.00000 2.09607 A70 2.09108 -0.00000 0.00000 0.00000 0.00000 2.09108 A71 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A72 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A73 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A74 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A75 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A76 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14121 A77 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.01023 -0.00000 0.00000 0.00000 0.00000 0.01023 D2 3.12739 -0.00000 0.00000 0.00000 0.00000 3.12739 D3 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D4 3.13821 0.00000 0.00000 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-2.56499 D41 2.45231 0.00000 0.00000 0.00001 0.00001 2.45232 D42 -0.07057 0.00000 0.00000 0.00000 0.00000 -0.07057 D43 0.09847 0.00000 0.00000 -0.00000 -0.00000 0.09847 D44 2.66864 -0.00000 0.00000 -0.00001 -0.00001 2.66863 D45 -2.35732 0.00000 0.00000 0.00000 0.00000 -2.35732 D46 0.21285 0.00000 0.00000 -0.00000 -0.00000 0.21285 D47 -2.86659 -0.00000 0.00000 -0.00002 -0.00002 -2.86661 D48 0.28901 -0.00000 0.00000 -0.00002 -0.00002 0.28899 D49 -0.27284 -0.00000 0.00000 -0.00002 -0.00002 -0.27286 D50 2.88276 -0.00000 0.00000 -0.00001 -0.00001 2.88274 D51 2.30173 -0.00000 0.00000 -0.00002 -0.00002 2.30171 D52 -0.82585 -0.00000 0.00000 -0.00002 -0.00002 -0.82588 D53 0.05895 0.00000 0.00000 0.00003 0.00003 0.05898 D54 3.05692 0.00000 0.00000 0.00002 0.00002 3.05695 D55 -2.49215 0.00000 0.00000 0.00003 0.00003 -2.49212 D56 0.50582 0.00000 0.00000 0.00002 0.00002 0.50584 D57 1.22438 0.00000 0.00000 0.00004 0.00004 1.22441 D58 -2.06084 -0.00000 0.00000 0.00003 0.00003 -2.06081 D59 -0.20589 0.00000 0.00000 0.00001 0.00001 -0.20588 D60 -2.56108 -0.00000 0.00000 0.00001 0.00001 -2.56107 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 0.00001 0.00001 -0.20195 D65 -0.02055 0.00000 0.00000 0.00000 0.00000 -0.02054 D66 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 D67 -2.83982 -0.00000 0.00000 0.00000 0.00000 -2.83982 D68 0.48938 0.00000 0.00000 0.00001 0.00001 0.48939 D69 0.49329 -0.00000 0.00000 0.00000 0.00000 0.49329 D70 -2.46069 0.00000 0.00000 0.00001 0.00001 -2.46068 D71 -0.26551 0.00000 0.00000 0.00000 0.00000 -0.26550 D72 2.67514 -0.00000 0.00000 -0.00000 -0.00000 2.67513 D73 2.74839 -0.00000 0.00000 -0.00002 -0.00002 2.74836 D74 -0.24434 -0.00000 0.00000 -0.00001 -0.00001 -0.24436 D75 -0.10657 -0.00000 0.00000 -0.00002 -0.00002 -0.10659 D76 3.00918 -0.00000 0.00000 -0.00002 -0.00002 3.00916 D77 1.22916 -0.00000 0.00000 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-0.00031 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.396826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704772 5.287720 7.303573 2 9 0 -1.133250 7.890978 3.766149 3 9 0 3.822579 9.715656 3.919549 4 8 0 3.136760 5.682795 4.877088 5 1 0 3.383842 5.429995 3.961537 6 7 0 5.344282 7.383649 0.976048 7 7 0 4.519335 5.987252 2.532663 8 7 0 5.005893 7.108924 3.116847 9 7 0 2.010125 7.549710 8.469472 10 7 0 -0.422595 9.362514 15.450280 11 6 0 4.742477 6.202922 1.250435 12 6 0 5.487735 7.927051 2.170924 13 6 0 4.928918 7.269561 4.559363 14 6 0 3.522449 6.995629 5.054906 15 6 0 2.376011 8.048013 4.911724 16 6 0 1.037585 7.525826 4.551417 17 6 0 0.081561 8.356599 4.102358 18 6 0 0.274789 9.788490 4.207932 19 6 0 1.550883 10.215996 4.186968 20 6 0 2.585952 9.400618 4.372438 21 6 0 3.025129 7.624238 6.286457 22 6 0 2.275292 6.935010 7.356399 23 6 0 1.066957 5.490205 8.883076 24 6 0 1.322281 6.746507 9.352201 25 6 0 0.939912 7.292739 10.667428 26 6 0 0.257183 6.517374 11.611104 27 6 0 -0.095430 7.044534 12.840490 28 6 0 0.233015 8.368262 13.148864 29 6 0 0.915188 9.152636 12.215180 30 6 0 1.262819 8.615131 10.987743 31 6 0 -0.129857 8.918735 14.422292 32 1 0 4.461257 5.483660 0.494697 33 1 0 5.921507 8.890485 2.393959 34 1 0 0.833422 6.470129 4.665968 35 1 0 -0.580716 10.406738 4.473403 36 1 0 3.628609 8.430194 6.690202 37 1 0 0.550462 4.677674 9.371290 38 1 0 -0.004120 5.489111 11.389819 39 1 0 -0.624127 6.436032 13.564877 40 1 0 1.169499 10.178693 12.454605 41 1 0 1.791055 9.216230 10.258649 42 1 0 5.264822 8.271449 4.807234 43 1 0 5.590738 6.540332 5.033392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229215 0.000000 3 F 5.961823 5.283296 0.000000 4 O 2.845083 4.933887 4.201332 0.000000 5 H 3.742822 5.147692 4.308264 0.981424 0.000000 6 N 7.594506 7.071101 4.051918 4.794182 4.071024 7 N 5.583251 6.090761 4.038554 2.738711 1.908287 8 N 5.634080 6.222723 2.973149 2.936997 2.482610 9 N 2.563037 5.667320 5.355195 4.202368 5.167376 10 N 9.354062 11.797854 12.292435 11.747413 12.725756 11 C 6.834158 6.610787 4.506626 4.000184 3.129437 12 C 6.900794 6.810542 3.004920 4.229314 3.723970 13 C 4.674772 6.145342 2.759842 2.414665 2.475613 14 C 3.358185 4.913052 2.962711 1.379822 1.914649 15 C 3.713586 3.694849 2.420331 2.484793 2.961858 16 C 3.609517 2.337200 3.598723 2.812358 3.200842 17 C 4.722352 1.343727 3.984429 4.133240 4.414738 18 C 5.646660 2.403809 3.560237 5.049295 5.359422 19 C 5.833079 3.575942 2.341465 4.851925 5.129948 20 C 5.126788 4.059441 1.354106 3.792132 4.070788 21 C 2.870049 4.869827 3.257638 2.401662 3.216929 22 C 1.744089 5.042016 4.683804 2.908118 3.875441 23 C 1.715412 6.065275 7.077039 4.513215 5.439956 24 C 2.543862 6.208335 6.676904 4.944739 5.919670 25 C 3.990067 7.230736 7.727494 6.398913 7.376421 26 C 4.707694 8.084764 9.060964 7.371258 8.335122 27 C 6.081495 9.172633 10.102914 8.701560 9.672015 28 C 6.769286 9.493672 9.994032 9.168737 10.147320 29 C 6.299595 8.784874 8.808371 8.415626 9.384824 30 C 4.983984 7.643099 7.597559 7.032094 8.000713 31 C 8.199165 10.752510 11.250086 10.594952 11.573452 32 H 7.348291 6.913471 5.481542 4.582499 3.630796 33 H 7.407096 7.256136 2.722835 4.920368 4.568592 34 H 3.018990 2.587718 4.475002 2.443324 2.843017 35 H 6.279941 2.671057 4.491476 6.024800 6.383392 36 H 3.735306 5.613923 3.060482 3.328287 4.062846 37 H 2.445413 6.676662 8.112304 5.281766 6.153004 38 H 4.433766 8.072438 9.397459 7.233139 8.164628 39 H 6.778372 9.919231 11.115821 9.496805 10.454667 40 H 7.123290 9.274996 8.949883 9.027844 9.979261 41 H 4.916616 7.242956 6.675380 6.577026 7.518388 42 H 5.273358 6.493377 2.225709 3.351814 3.511004 43 H 4.671561 6.974393 3.801278 2.604190 2.692974 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355049 0.000000 9 N 8.203390 6.631977 6.149758 0.000000 10 N 15.705928 14.236569 13.662383 7.611574 0.000000 11 C 1.353356 1.319247 2.091344 7.835438 15.436858 12 C 1.320452 2.198062 1.340252 7.204712 14.605953 13 C 3.609113 2.433021 1.453473 4.887412 12.313862 14 C 4.484052 2.893496 2.443259 3.775367 11.367907 15 C 4.974089 3.807953 3.319602 3.611060 10.982771 16 C 5.599208 4.308731 4.240197 4.037024 11.148576 17 C 6.198120 5.269876 5.174648 4.841706 11.403568 18 C 6.475192 5.939033 5.545619 5.117055 11.272009 19 C 5.720322 5.425008 4.768244 5.065553 11.466702 20 C 4.817885 4.332876 3.561529 4.532453 11.479172 21 C 5.799725 4.359283 3.772984 2.408598 9.944046 22 C 7.094284 5.403925 5.045813 1.298885 8.870303 23 C 9.187042 7.245255 7.168324 2.302650 7.767993 24 C 9.313560 7.569922 7.251206 1.377489 6.861097 25 C 10.645637 8.982815 8.577719 2.458129 5.386656 26 C 11.820890 10.043160 9.749491 3.742776 4.826613 27 C 13.056434 11.343069 10.980750 4.877946 3.505862 28 C 13.239032 11.693822 11.180682 5.071967 2.591308 29 C 12.209189 10.805585 10.182843 4.218836 3.507076 30 C 10.881588 9.433930 8.844788 2.834656 4.828398 31 C 14.598774 13.098545 12.548484 6.472234 1.157321 32 H 2.149741 2.100067 3.132695 8.594978 16.203918 33 H 2.148073 3.227087 2.129525 7.349044 14.523703 34 H 5.898974 4.286037 4.496371 4.125139 11.235874 35 H 7.515063 7.022026 6.627671 5.553705 11.027567 36 H 6.057256 4.903722 4.051115 2.561356 9.696413 37 H 10.039079 8.014597 8.054806 3.345517 7.736193 38 H 11.859229 9.957862 9.806431 4.102643 5.627230 39 H 13.964187 12.180573 11.887441 5.843176 3.487070 40 H 12.529899 11.279828 10.551546 4.847627 3.489266 41 H 10.106951 8.806854 8.110565 2.454879 5.645766 42 H 3.933509 3.308623 2.067829 4.952369 12.116582 43 H 4.151382 2.776229 2.082903 5.064216 12.354611 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539530 0.000000 14 C 4.073187 3.612098 1.516165 0.000000 15 C 4.733874 4.148427 2.692115 1.562797 0.000000 16 C 5.135444 5.062763 3.899771 2.590205 1.481177 17 C 5.873324 5.756881 4.988726 3.820903 2.452509 18 C 6.446963 5.898234 5.303719 4.366319 2.817750 19 C 5.908829 4.980212 4.497920 3.874423 2.430279 20 C 4.962132 3.929174 3.172670 2.669599 1.471205 21 C 5.507353 4.805595 2.594815 1.469420 1.578237 22 C 6.626141 6.180055 3.870021 2.618386 2.688002 23 C 8.501448 8.398481 6.064268 4.790681 4.901800 24 C 8.810893 8.385430 6.021023 4.834206 4.745746 25 C 10.214057 9.657931 7.295284 6.185319 5.980046 26 C 11.294255 10.884065 8.492228 7.339920 7.191243 27 C 12.587415 12.074362 9.688745 8.585264 8.365424 28 C 12.907228 12.178748 9.850795 8.844018 8.517362 29 C 11.982261 11.103933 8.846894 7.919596 7.529586 30 C 10.618001 9.801004 7.521630 6.551891 6.203131 31 C 14.304304 13.514319 11.206621 10.236484 9.873624 32 H 1.080538 3.135849 4.464264 4.895193 5.516727 33 H 3.149723 1.079865 2.881250 4.052973 4.429384 34 H 5.197882 5.478184 4.174152 2.767362 2.220292 35 H 7.509725 6.948119 6.340768 5.367474 3.807616 36 H 5.982684 4.912574 2.752880 2.177943 2.208630 37 H 9.265401 9.315599 7.003099 5.730340 5.880437 38 H 11.218147 11.004184 8.611620 7.405229 7.360620 39 H 13.435039 13.015382 10.612745 9.482977 9.299267 40 H 12.413958 11.378539 9.215808 8.391890 7.930354 41 H 9.946800 8.985473 6.790991 5.916733 5.504227 42 H 4.147585 2.668039 1.085381 2.173688 2.899323 43 H 3.891549 3.182346 1.092924 2.117918 3.552799 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412362 1.448722 0.000000 19 C 2.762845 2.371375 1.345963 0.000000 20 C 2.438098 2.726700 2.349252 1.330642 0.000000 21 C 2.640148 3.737811 4.070458 3.646706 2.647994 22 C 3.122324 4.173985 4.696510 4.618975 3.883266 23 C 4.786218 5.660608 6.399981 6.679874 6.159913 24 C 4.871952 5.629621 6.067488 6.226496 5.782665 25 C 6.121230 6.705871 6.956741 7.135480 6.839554 26 C 7.173923 7.732713 8.093668 8.394716 8.132315 27 C 8.379982 8.837861 9.065727 9.362263 9.189606 28 C 8.676008 9.047781 9.053124 9.244808 9.144819 29 C 7.835480 8.194296 8.057943 8.123241 8.022565 30 C 6.531739 6.990761 6.951174 6.992589 6.791903 31 C 10.036797 10.337395 10.259306 10.453212 10.421488 32 H 5.687613 6.360089 7.060183 6.670692 5.822044 33 H 5.510863 6.108079 5.998528 4.906548 3.911590 34 H 1.081342 2.107539 3.396084 3.843918 3.427140 35 H 3.305244 2.186173 1.088390 2.159199 3.324193 36 H 3.479323 4.391344 4.388023 3.711094 2.720457 37 H 5.619647 6.443291 7.270262 7.651866 7.172025 38 H 7.210901 7.831789 8.375080 8.754573 8.441090 39 H 9.229919 9.681210 9.979952 10.342339 10.178129 40 H 8.337594 8.617636 8.304238 8.276513 8.242158 41 H 5.999807 6.446802 6.264002 6.158127 5.942503 42 H 4.300109 5.231663 5.249858 4.237846 2.939458 43 H 4.683450 5.875090 6.284205 5.526967 4.200814 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282121 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339481 7.346278 9.049100 9.481736 10.915910 33 H 5.014372 6.461004 8.788469 8.612006 9.788736 34 H 2.959989 3.087641 4.335757 4.719762 6.058511 35 H 4.902202 5.340538 6.806786 6.389160 7.097552 36 H 1.084787 2.123878 4.473733 3.903869 4.933682 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307093 4.853331 2.725980 2.737201 2.160120 39 H 8.228262 6.870285 5.066914 4.650972 3.402261 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453727 3.723104 4.037299 2.672252 2.142747 42 H 2.761016 4.149892 6.478417 6.206917 7.348782 43 H 3.054075 4.067470 6.032199 6.075717 7.344294 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433987 2.453197 3.718581 32 H 11.929681 13.252106 13.650161 12.783024 11.407898 33 H 11.075738 12.195945 12.177833 11.026709 9.779178 34 H 6.969161 8.247152 8.713376 8.012062 6.689564 35 H 8.171658 9.030397 8.948808 7.984085 7.003221 36 H 6.264237 7.322197 7.297137 6.197577 4.909178 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628203 9.735031 9.742240 8.635594 7.371082 43 H 8.468390 9.671479 9.894817 8.958960 7.647874 31 32 33 34 35 31 C 0.000000 32 H 15.061739 0.000000 33 H 13.464791 4.164851 0.000000 34 H 10.104922 5.615497 6.075257 0.000000 35 H 10.069649 8.092483 6.992997 4.187332 0.000000 36 H 8.611037 6.910835 4.891518 3.968935 5.151635 37 H 6.630389 9.733336 9.761098 5.043116 7.621748 38 H 4.579741 11.774689 11.296366 6.846463 8.506018 39 H 2.672691 14.056946 13.177977 9.017550 9.920852 40 H 2.673503 13.263423 11.200787 8.633033 8.174035 41 H 4.595034 10.788735 8.889324 6.303667 6.364879 42 H 11.044044 5.197639 2.576496 4.785606 6.232273 43 H 11.248709 4.795001 3.549540 4.772000 7.304076 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628204 2.245095 0.000000 39 H 8.326080 4.696558 2.451927 0.000000 40 H 6.506367 6.336501 4.950084 4.296198 0.000000 41 H 4.090021 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481378 8.878828 10.711900 8.882091 43 H 3.188502 6.905883 8.532975 10.555646 9.373336 41 42 43 41 H 0.000000 42 H 6.532809 0.000000 43 H 6.992948 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193382 0.0637134 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8022655980 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1846. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2300 1495. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2861 1859. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 4 cycles NFock= 4 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 -0.000001087 0.000000070 -0.000000270 2 9 0.000000668 0.000001956 -0.000000408 3 9 0.000001474 -0.000000140 0.000000565 4 8 -0.000000501 -0.000000057 -0.000000801 5 1 -0.000000553 -0.000000080 0.000000124 6 7 0.000000547 -0.000000391 0.000000514 7 7 -0.000000099 -0.000000321 -0.000000005 8 7 0.000000390 -0.000000431 0.000000580 9 7 -0.000000245 -0.000000173 -0.000000192 10 7 -0.000000595 0.000000206 0.000000705 11 6 0.000000010 -0.000000699 0.000000069 12 6 0.000000868 -0.000000601 0.000000505 13 6 0.000000260 -0.000000886 0.000000183 14 6 0.000000108 -0.000000170 0.000000265 15 6 0.000000306 0.000000252 -0.000000097 16 6 0.000000487 0.000000956 -0.000000043 17 6 0.000000444 0.000001337 -0.000000220 18 6 0.000001329 0.000001003 0.000000291 19 6 0.000001797 0.000000967 0.000000123 20 6 0.000000713 -0.000000098 0.000000426 21 6 0.000000196 -0.000000296 0.000000159 22 6 -0.000000293 0.000000028 -0.000000140 23 6 -0.000001194 0.000000150 -0.000000557 24 6 -0.000000701 -0.000000093 -0.000000135 25 6 -0.000000611 -0.000000057 -0.000000173 26 6 -0.000001138 0.000000074 -0.000000448 27 6 -0.000001049 0.000000137 -0.000000264 28 6 -0.000000489 -0.000000078 -0.000000121 29 6 -0.000000034 -0.000000222 0.000000143 30 6 -0.000000056 -0.000000212 0.000000113 31 6 -0.000000185 -0.000000649 -0.000001042 32 1 -0.000000097 -0.000000028 -0.000000038 33 1 0.000001176 -0.000000936 0.000000782 34 1 -0.000000198 0.000000916 -0.000000294 35 1 0.000001533 0.000001569 -0.000000004 36 1 0.000000383 -0.000000639 0.000000280 37 1 -0.000001598 0.000000331 -0.000000657 38 1 -0.000001550 0.000000307 -0.000000603 39 1 -0.000001388 0.000000209 -0.000000598 40 1 0.000000380 -0.000000465 0.000000240 41 1 0.000000258 -0.000000351 0.000000195 42 1 0.000000586 -0.000001140 0.000000577 43 1 -0.000000250 -0.000001256 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001956 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 0.000000899 RMS 0.000000118 Search for a local minimum. Step number 140 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 88 106 140 DE= -4.41D-11 DEPred=-2.40D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00107 0.00255 0.00297 0.00447 0.00763 Eigenvalues --- 0.01075 0.01297 0.01551 0.01648 0.01832 Eigenvalues --- 0.01891 0.01998 0.02008 0.02034 0.02079 Eigenvalues --- 0.02119 0.02167 0.02174 0.02200 0.02218 Eigenvalues --- 0.02234 0.02248 0.02275 0.02329 0.02403 Eigenvalues --- 0.02478 0.02527 0.02582 0.02603 0.02734 Eigenvalues --- 0.03316 0.03493 0.03870 0.04875 0.05536 Eigenvalues --- 0.05770 0.05945 0.06477 0.06736 0.07526 Eigenvalues --- 0.07979 0.08596 0.09190 0.10043 0.11727 Eigenvalues --- 0.13067 0.13614 0.15234 0.15727 0.15826 Eigenvalues --- 0.15902 0.15956 0.16000 0.16018 0.16100 Eigenvalues --- 0.16343 0.17635 0.19478 0.20666 0.20987 Eigenvalues --- 0.21965 0.22276 0.22531 0.22932 0.23489 Eigenvalues --- 0.23970 0.24108 0.24408 0.24796 0.24901 Eigenvalues --- 0.25003 0.25845 0.25939 0.27375 0.28422 Eigenvalues --- 0.28698 0.29718 0.31059 0.31708 0.32386 Eigenvalues --- 0.33162 0.33585 0.34373 0.34574 0.35026 Eigenvalues --- 0.35198 0.35284 0.35385 0.35464 0.35476 Eigenvalues --- 0.35487 0.35609 0.35678 0.35892 0.35973 Eigenvalues --- 0.36070 0.36231 0.36478 0.39740 0.42308 Eigenvalues --- 0.42737 0.42908 0.43997 0.46224 0.46391 Eigenvalues --- 0.46902 0.48196 0.48393 0.48877 0.49743 Eigenvalues --- 0.50968 0.51702 0.51732 0.53092 0.53962 Eigenvalues --- 0.55309 0.55727 0.58728 0.59658 0.60753 Eigenvalues --- 0.64854 0.68429 1.20455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.09291663D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06892390D-03 Quartic linear search produced a step of -0.15874. Iteration 1 RMS(Cart)= 0.00002558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 -0.00000 -0.00000 2.60749 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74667 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 -0.00000 0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 -0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 -0.00000 0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 -0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 -0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 -0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 -0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 -0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 0.00000 -0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 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-3.14139 D112 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.519857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704771 5.287725 7.303571 2 9 0 -1.133250 7.890950 3.766146 3 9 0 3.822566 9.715659 3.919540 4 8 0 3.136774 5.682797 4.877093 5 1 0 3.383864 5.429995 3.961544 6 7 0 5.344269 7.383655 0.976049 7 7 0 4.519344 5.987254 2.532672 8 7 0 5.005898 7.108932 3.116851 9 7 0 2.010126 7.549713 8.469473 10 7 0 -0.422586 9.362512 15.450284 11 6 0 4.742475 6.202923 1.250442 12 6 0 5.487726 7.927061 2.170922 13 6 0 4.928923 7.269572 4.559367 14 6 0 3.522455 6.995634 5.054909 15 6 0 2.376010 8.048009 4.911718 16 6 0 1.037588 7.525812 4.551413 17 6 0 0.081557 8.356579 4.102356 18 6 0 0.274776 9.788471 4.207928 19 6 0 1.550867 10.215987 4.186962 20 6 0 2.585941 9.400614 4.372431 21 6 0 3.025128 7.624243 6.286456 22 6 0 2.275293 6.935015 7.356398 23 6 0 1.066956 5.490209 8.883074 24 6 0 1.322281 6.746510 9.352200 25 6 0 0.939913 7.292741 10.667428 26 6 0 0.257145 6.517389 11.611086 27 6 0 -0.095465 7.044548 12.840474 28 6 0 0.233021 8.368262 13.148866 29 6 0 0.915233 9.152622 12.215200 30 6 0 1.262860 8.615119 10.987762 31 6 0 -0.129850 8.918733 14.422296 32 1 0 4.461255 5.483658 0.494708 33 1 0 5.921491 8.890499 2.393953 34 1 0 0.833433 6.470114 4.665963 35 1 0 -0.580733 10.406713 4.473395 36 1 0 3.628601 8.430205 6.690199 37 1 0 0.550463 4.677677 9.371288 38 1 0 -0.004193 5.489139 11.389786 39 1 0 -0.624194 6.436056 13.564847 40 1 0 1.169575 10.178669 12.454639 41 1 0 1.791126 9.216208 10.258680 42 1 0 5.264820 8.271464 4.807234 43 1 0 5.590747 6.540349 5.033398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229198 0.000000 3 F 5.961822 5.283295 0.000000 4 O 2.845085 4.933887 4.201332 0.000000 5 H 3.742825 5.147698 4.308264 0.981423 0.000000 6 N 7.594498 7.071085 4.051909 4.794173 4.071014 7 N 5.583247 6.090758 4.038553 2.738705 1.908279 8 N 5.634080 6.222722 2.973149 2.936994 2.482605 9 N 2.563037 5.667322 5.355198 4.202369 5.167376 10 N 9.354061 11.797865 12.292440 11.747413 12.725757 11 C 6.834150 6.610775 4.506620 4.000175 3.129427 12 C 6.900791 6.810533 3.004914 4.229309 3.723963 13 C 4.674776 6.145344 2.759845 2.414664 2.475610 14 C 3.358185 4.913053 2.962713 1.379822 1.914648 15 C 3.713581 3.694849 2.420330 2.484791 2.961857 16 C 3.609506 2.337200 3.598722 2.812357 3.200844 17 C 4.722336 1.343727 3.984428 4.133240 4.414742 18 C 5.646645 2.403809 3.560236 5.049294 5.359426 19 C 5.833069 3.575943 2.341464 4.851926 5.129951 20 C 5.126782 4.059440 1.354106 3.792131 4.070789 21 C 2.870049 4.869825 3.257640 2.401662 3.216929 22 C 1.744090 5.042012 4.683805 2.908118 3.875442 23 C 1.715412 6.065263 7.077039 4.513216 5.439958 24 C 2.543862 6.208332 6.676906 4.944740 5.919671 25 C 3.990067 7.230737 7.727497 6.398914 7.376422 26 C 4.707694 8.084736 9.060963 7.371260 8.335124 27 C 6.081494 9.172613 10.102914 8.701562 9.672017 28 C 6.769286 9.493680 9.994037 9.168737 10.147320 29 C 6.299595 8.784908 8.808381 8.415625 9.384824 30 C 4.983984 7.643135 7.597568 7.032094 8.000713 31 C 8.199164 10.752520 11.250092 10.594952 11.573452 32 H 7.348280 6.913454 5.481536 4.582489 3.630786 33 H 7.407095 7.256127 2.722828 4.920364 4.568586 34 H 3.018981 2.587719 4.475000 2.443322 2.843018 35 H 6.279925 2.671056 4.491476 6.024800 6.383396 36 H 3.735308 5.613921 3.060485 3.328287 4.062845 37 H 2.445412 6.676648 8.112304 5.281767 6.153006 38 H 4.433766 8.072382 9.397454 7.233143 8.164631 39 H 6.778371 9.919193 11.115818 9.496807 10.454669 40 H 7.123290 9.275051 8.949897 9.027842 9.979260 41 H 4.916616 7.243017 6.675395 6.577024 7.518388 42 H 5.273362 6.493378 2.225713 3.351814 3.511002 43 H 4.671570 6.974395 3.801281 2.604191 2.692971 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203383 6.631972 6.149756 0.000000 10 N 15.705922 14.236563 13.662380 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436851 12 C 1.320452 2.198062 1.340252 7.204708 14.605949 13 C 3.609113 2.433020 1.453472 4.887411 12.313859 14 C 4.484046 2.893492 2.443257 3.775366 11.367906 15 C 4.974075 3.807947 3.319597 3.611064 10.982778 16 C 5.599191 4.308724 4.240194 4.037028 11.148585 17 C 6.198105 5.269873 5.174647 4.841706 11.403575 18 C 6.475179 5.939031 5.545619 5.117054 11.272015 19 C 5.720311 5.425008 4.768245 5.065553 11.466706 20 C 4.817874 4.332873 3.561528 4.532455 11.479177 21 C 5.799718 4.359279 3.772982 2.408598 9.944046 22 C 7.094276 5.403920 5.045811 1.298885 8.870303 23 C 9.187034 7.245250 7.168323 2.302650 7.767993 24 C 9.313552 7.569918 7.251204 1.377489 6.861097 25 C 10.645631 8.982810 8.577717 2.458129 5.386656 26 C 11.820883 10.043157 9.749493 3.742776 4.826613 27 C 13.056427 11.343065 10.980751 4.877947 3.505863 28 C 13.239025 11.693817 11.180680 5.071967 2.591308 29 C 12.209182 10.805579 10.182837 4.218837 3.507076 30 C 10.881581 9.433924 8.844782 2.834657 4.828398 31 C 14.598767 13.098539 12.548481 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594969 16.203909 33 H 2.148073 3.227087 2.129524 7.349042 14.523700 34 H 5.898955 4.286027 4.496365 4.125146 11.235886 35 H 7.515050 7.022024 6.627671 5.553705 11.027577 36 H 6.057252 4.903719 4.051114 2.561355 9.696412 37 H 10.039071 8.014592 8.054805 3.345517 7.736193 38 H 11.859223 9.957860 9.806437 4.102643 5.627230 39 H 13.964180 12.180570 11.887444 5.843177 3.487070 40 H 12.529893 11.279820 10.551538 4.847627 3.489266 41 H 10.106945 8.806846 8.110555 2.454879 5.645766 42 H 3.933510 3.308622 2.067829 4.952368 12.116579 43 H 4.151385 2.776229 2.082904 5.064215 12.354606 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073181 3.612094 1.516165 0.000000 15 C 4.733861 4.148418 2.692115 1.562797 0.000000 16 C 5.135429 5.062753 3.899771 2.590205 1.481176 17 C 5.873312 5.756873 4.988727 3.820904 2.452508 18 C 6.446954 5.898227 5.303720 4.366319 2.817749 19 C 5.908823 4.980206 4.497922 3.874424 2.430279 20 C 4.962124 3.929167 3.172672 2.669600 1.471204 21 C 5.507347 4.805591 2.594815 1.469420 1.578238 22 C 6.626133 6.180052 3.870022 2.618386 2.688003 23 C 8.501439 8.398478 6.064270 4.790682 4.901799 24 C 8.810885 8.385427 6.021023 4.834206 4.745748 25 C 10.214049 9.657928 7.295283 6.185319 5.980050 26 C 11.294247 10.884064 8.492234 7.339921 7.191239 27 C 12.587408 12.074361 9.688749 8.585265 8.365422 28 C 12.907221 12.178745 9.850793 8.844017 8.517369 29 C 11.982254 11.103928 8.846885 7.919595 7.529600 30 C 10.617994 9.800999 7.521621 6.551889 6.203146 31 C 14.304296 13.514315 11.206618 10.236483 9.873630 32 H 1.080538 3.135850 4.464264 4.895186 5.516714 33 H 3.149724 1.079865 2.881251 4.052970 4.429375 34 H 5.197864 5.478172 4.174151 2.767362 2.220291 35 H 7.509716 6.948112 6.340770 5.367474 3.807616 36 H 5.982679 4.912572 2.752881 2.177943 2.208631 37 H 9.265392 9.315596 7.003101 5.730340 5.880436 38 H 11.218139 11.004185 8.611632 7.405231 7.360608 39 H 13.435031 13.015382 10.612753 9.482978 9.299261 40 H 12.413951 11.378532 9.215794 8.391887 7.930375 41 H 9.946794 8.985465 6.790975 5.916730 5.504251 42 H 4.147586 2.668040 1.085381 2.173688 2.899323 43 H 3.891552 3.182349 1.092924 2.117918 3.552799 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412362 1.448722 0.000000 19 C 2.762846 2.371377 1.345963 0.000000 20 C 2.438097 2.726699 2.349251 1.330642 0.000000 21 C 2.640147 3.737809 4.070454 3.646704 2.647993 22 C 3.122322 4.173980 4.696504 4.618971 3.883264 23 C 4.786212 5.660596 6.399969 6.679866 6.159909 24 C 4.871953 5.629617 6.067482 6.226493 5.782664 25 C 6.121234 6.705871 6.956739 7.135480 6.839556 26 C 7.173911 7.732689 8.093642 8.394699 8.132306 27 C 8.379974 8.837843 9.065707 9.362249 9.189600 28 C 8.676016 9.047786 9.053127 9.244811 9.144824 29 C 7.835503 8.194324 8.057971 8.123262 8.022580 30 C 6.531763 6.990790 6.951203 6.992611 6.791918 31 C 10.036805 10.337402 10.259312 10.453217 10.421493 32 H 5.687596 6.360075 7.060172 6.670685 5.822035 33 H 5.510854 6.108071 5.998520 4.906541 3.911583 34 H 1.081342 2.107539 3.396085 3.843920 3.427139 35 H 3.305245 2.186173 1.088390 2.159200 3.324193 36 H 3.479322 4.391341 4.388017 3.711090 2.720456 37 H 5.619640 6.443279 7.270248 7.651857 7.172020 38 H 7.210873 7.831744 8.375033 8.754541 8.441073 39 H 9.229901 9.681179 9.979918 10.342316 10.178118 40 H 8.337628 8.617681 8.304286 8.276549 8.242181 41 H 5.999847 6.446854 6.264057 6.158169 5.942530 42 H 4.300109 5.231665 5.249859 4.237848 2.939460 43 H 4.683450 5.875092 6.284206 5.526970 4.200815 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346269 9.049088 9.481726 10.915900 33 H 5.014369 6.461001 8.788468 8.612005 9.788735 34 H 2.959990 3.087642 4.335755 4.719766 6.058518 35 H 4.902200 5.340532 6.806773 6.389155 7.097551 36 H 1.084787 2.123878 4.473735 3.903869 4.933682 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725980 2.737201 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453726 3.723104 4.037300 2.672252 2.142747 42 H 2.761017 4.149892 6.478419 6.206917 7.348782 43 H 3.054077 4.067472 6.032204 6.075719 7.344293 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929670 13.252095 13.650151 12.783017 11.407891 33 H 11.075740 12.195946 12.177831 11.026705 9.779173 34 H 6.969152 8.247148 8.713387 8.012086 6.689589 35 H 8.171629 9.030374 8.948814 7.984122 7.003258 36 H 6.264241 7.322199 7.297135 6.197571 4.909172 37 H 2.913292 4.249064 5.290678 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628209 9.735036 9.742238 8.635584 7.371072 43 H 8.468402 9.671487 9.894813 8.958945 7.647858 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464789 4.164852 0.000000 34 H 10.104933 5.615475 6.075247 0.000000 35 H 10.069657 8.092471 6.992990 4.187334 0.000000 36 H 8.611035 6.910830 4.891517 3.968936 5.151631 37 H 6.630389 9.733323 9.761097 5.043113 7.621733 38 H 4.579740 11.774676 11.296371 6.846439 8.505963 39 H 2.672691 14.056934 13.177979 9.017537 9.920811 40 H 2.673503 13.263417 11.200780 8.633067 8.174095 41 H 4.595033 10.788730 8.889316 6.303706 6.364947 42 H 11.044041 5.197640 2.576499 4.785605 6.232274 43 H 11.248704 4.795003 3.549544 4.772000 7.304078 36 37 38 39 40 36 H 0.000000 37 H 5.544785 0.000000 38 H 6.628211 2.245094 0.000000 39 H 8.326084 4.696557 2.451927 0.000000 40 H 6.506359 6.336502 4.950084 4.296198 0.000000 41 H 4.090009 4.788003 4.288779 4.949116 2.476871 42 H 2.499594 7.481381 8.878841 10.711909 8.882076 43 H 3.188505 6.905889 8.532999 10.555662 9.373311 41 42 43 41 H 0.000000 42 H 6.532791 0.000000 43 H 6.992919 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193385 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028719595 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000024 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2161 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3279 2680. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000000983 0.000000093 -0.000000427 2 9 0.000000562 0.000001924 -0.000000355 3 9 0.000001374 -0.000000252 0.000000704 4 8 -0.000000531 -0.000000141 -0.000000117 5 1 -0.000000592 -0.000000131 -0.000000196 6 7 0.000000748 -0.000000555 0.000000779 7 7 -0.000000326 -0.000000740 0.000000053 8 7 0.000000526 -0.000000407 0.000000370 9 7 -0.000000274 -0.000000178 -0.000000064 10 7 -0.000000378 -0.000000162 -0.000000010 11 6 0.000000346 0.000000073 -0.000000128 12 6 0.000000680 -0.000000751 -0.000000022 13 6 -0.000000003 -0.000000741 0.000000487 14 6 -0.000000132 -0.000000285 0.000000118 15 6 0.000000392 0.000000261 0.000000424 16 6 0.000000289 0.000000896 -0.000000179 17 6 0.000000768 0.000001232 -0.000000363 18 6 0.000001308 0.000001413 0.000000155 19 6 0.000001317 0.000000592 0.000000186 20 6 0.000001299 0.000000243 0.000000256 21 6 0.000000175 -0.000000384 -0.000000126 22 6 -0.000000327 -0.000000075 -0.000000058 23 6 -0.000001154 0.000000167 -0.000000478 24 6 -0.000000710 0.000000068 -0.000000196 25 6 -0.000000609 -0.000000035 -0.000000246 26 6 -0.000001083 0.000000103 -0.000000435 27 6 -0.000000994 0.000000141 -0.000000291 28 6 -0.000000523 -0.000000083 -0.000000043 29 6 -0.000000108 -0.000000264 0.000000110 30 6 -0.000000110 -0.000000274 0.000000028 31 6 -0.000000382 -0.000000236 -0.000000312 32 1 -0.000000059 -0.000000009 0.000000090 33 1 0.000001151 -0.000001052 0.000000754 34 1 -0.000000235 0.000000985 -0.000000296 35 1 0.000001604 0.000001530 0.000000097 36 1 0.000000402 -0.000000637 0.000000361 37 1 -0.000001614 0.000000323 -0.000000648 38 1 -0.000001467 0.000000249 -0.000000593 39 1 -0.000001328 0.000000186 -0.000000536 40 1 0.000000333 -0.000000424 0.000000237 41 1 0.000000213 -0.000000342 0.000000165 42 1 0.000000656 -0.000001009 0.000000506 43 1 -0.000000222 -0.000001310 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000095 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 88 104 106 141 DE= 2.14D-11 DEPred=-1.52D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00041 0.00268 0.00287 0.00485 0.00750 Eigenvalues --- 0.01027 0.01274 0.01543 0.01647 0.01831 Eigenvalues --- 0.01885 0.01977 0.02002 0.02031 0.02075 Eigenvalues --- 0.02119 0.02167 0.02175 0.02202 0.02218 Eigenvalues --- 0.02234 0.02246 0.02275 0.02331 0.02393 Eigenvalues --- 0.02502 0.02543 0.02580 0.02613 0.02785 Eigenvalues --- 0.03112 0.03658 0.03845 0.04950 0.05637 Eigenvalues --- 0.05792 0.06031 0.06575 0.06733 0.07542 Eigenvalues --- 0.08111 0.08598 0.09201 0.10046 0.11757 Eigenvalues --- 0.12985 0.13525 0.15230 0.15723 0.15892 Eigenvalues --- 0.15902 0.15956 0.16000 0.16019 0.16100 Eigenvalues --- 0.16308 0.17619 0.19462 0.20793 0.21018 Eigenvalues --- 0.22013 0.22302 0.22568 0.22881 0.23460 Eigenvalues --- 0.23982 0.24119 0.24408 0.24890 0.24993 Eigenvalues --- 0.25190 0.25860 0.26002 0.27499 0.28322 Eigenvalues --- 0.29029 0.29716 0.31520 0.31683 0.32411 Eigenvalues --- 0.33167 0.34040 0.34467 0.34924 0.35034 Eigenvalues --- 0.35251 0.35271 0.35386 0.35448 0.35476 Eigenvalues --- 0.35495 0.35608 0.35699 0.35888 0.35967 Eigenvalues --- 0.36070 0.36302 0.36826 0.39699 0.42308 Eigenvalues --- 0.42737 0.43501 0.46061 0.46204 0.46521 Eigenvalues --- 0.47427 0.48188 0.48826 0.49415 0.49836 Eigenvalues --- 0.51074 0.51590 0.52041 0.52915 0.54238 Eigenvalues --- 0.55442 0.56159 0.59163 0.59958 0.64740 Eigenvalues --- 0.67747 0.79455 1.19682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.85410963D-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: 0.61827 0.38173 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60749 0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 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0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D92 -3.13982 0.00000 0.00000 0.00000 0.00001 -3.13982 D93 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D94 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D96 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 -0.00000 0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D100 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-7.152389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704801 5.287707 7.303586 2 9 0 -1.133232 7.890992 3.766151 3 9 0 3.822609 9.715658 3.919589 4 8 0 3.136756 5.682792 4.877083 5 1 0 3.383833 5.429997 3.961528 6 7 0 5.344242 7.383663 0.976039 7 7 0 4.519308 5.987257 2.532652 8 7 0 5.005882 7.108921 3.116840 9 7 0 2.010130 7.549705 8.469475 10 7 0 -0.422632 9.362528 15.450262 11 6 0 4.742433 6.202938 1.250423 12 6 0 5.487716 7.927054 2.170918 13 6 0 4.928925 7.269542 4.559359 14 6 0 3.522457 6.995621 5.054910 15 6 0 2.376023 8.048016 4.911737 16 6 0 1.037596 7.525835 4.551433 17 6 0 0.081578 8.356609 4.102362 18 6 0 0.274813 9.788499 4.207926 19 6 0 1.550909 10.216003 4.186968 20 6 0 2.585972 9.400620 4.372454 21 6 0 3.025147 7.624228 6.286464 22 6 0 2.275308 6.935002 7.356406 23 6 0 1.066980 5.490193 8.883087 24 6 0 1.322291 6.746500 9.352206 25 6 0 0.939913 7.292736 10.667429 26 6 0 0.257205 6.517364 11.611114 27 6 0 -0.095417 7.044527 12.840496 28 6 0 0.232997 8.368267 13.148855 29 6 0 0.915148 9.152648 12.215162 30 6 0 1.262788 8.615139 10.987730 31 6 0 -0.129887 8.918744 14.422279 32 1 0 4.461197 5.483685 0.494682 33 1 0 5.921496 8.890483 2.393957 34 1 0 0.833425 6.470141 4.665995 35 1 0 -0.580692 10.406752 4.473382 36 1 0 3.628635 8.430177 6.690209 37 1 0 0.550489 4.677662 9.371303 38 1 0 -0.004072 5.489092 11.389841 39 1 0 -0.624096 6.436020 13.564891 40 1 0 1.169433 10.178715 12.454575 41 1 0 1.791008 9.216244 10.258628 42 1 0 5.264845 8.271423 4.807239 43 1 0 5.590739 6.540298 5.033372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229243 0.000000 3 F 5.961820 5.283305 0.000000 4 O 2.845085 4.933875 4.201332 0.000000 5 H 3.742826 5.147674 4.308268 0.981423 0.000000 6 N 7.594499 7.071053 4.051920 4.794173 4.071015 7 N 5.583246 6.090726 4.038559 2.738705 1.908280 8 N 5.634075 6.222698 2.973150 2.936993 2.482605 9 N 2.563037 5.667315 5.355174 4.202372 5.167379 10 N 9.354062 11.797831 12.292404 11.747418 12.725761 11 C 6.834152 6.610738 4.506631 4.000176 3.129428 12 C 6.900789 6.810509 3.004919 4.229308 3.723963 13 C 4.674766 6.145334 2.759841 2.414662 2.475609 14 C 3.358183 4.913047 2.962708 1.379822 1.914649 15 C 3.713595 3.694848 2.420330 2.484793 2.961858 16 C 3.609533 2.337200 3.598729 2.812353 3.200836 17 C 4.722378 1.343727 3.984436 4.133232 4.414723 18 C 5.646690 2.403808 3.560238 5.049289 5.359408 19 C 5.833104 3.575944 2.341464 4.851924 5.129940 20 C 5.126797 4.059441 1.354107 3.792130 4.070784 21 C 2.870049 4.869831 3.257625 2.401663 3.216929 22 C 1.744090 5.042023 4.683791 2.908121 3.875443 23 C 1.715412 6.065295 7.077029 4.513218 5.439960 24 C 2.543862 6.208339 6.676886 4.944744 5.919674 25 C 3.990067 7.230731 7.727472 6.398918 7.376425 26 C 4.707695 8.084777 9.060946 7.371262 8.335127 27 C 6.081495 9.172639 10.102893 8.701565 9.672020 28 C 6.769286 9.493656 9.994005 9.168742 10.147324 29 C 6.299595 8.784840 8.808339 8.415631 9.384829 30 C 4.983984 7.643069 7.597529 7.032100 8.000717 31 C 8.199164 10.752490 11.250057 10.594957 11.573456 32 H 7.348285 6.913412 5.481548 4.582490 3.630787 33 H 7.407090 7.256108 2.722828 4.920363 4.568586 34 H 3.018996 2.587717 4.475011 2.443320 2.843018 35 H 6.279981 2.671053 4.491476 6.024798 6.383380 36 H 3.735303 5.613930 3.060461 3.328287 4.062845 37 H 2.445413 6.676687 8.112297 5.281769 6.153008 38 H 4.433766 8.072471 9.397447 7.233142 8.164633 39 H 6.778372 9.919248 11.115802 9.496809 10.454672 40 H 7.123290 9.274948 8.949846 9.027850 9.979265 41 H 4.916616 7.242909 6.675345 6.577032 7.518392 42 H 5.273350 6.493380 2.225709 3.351813 3.511002 43 H 4.671549 6.974383 3.801277 2.604184 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631974 6.149757 0.000000 10 N 15.705919 14.236569 13.662387 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835430 15.436850 12 C 1.320452 2.198062 1.340252 7.204708 14.605951 13 C 3.609112 2.433019 1.453472 4.887419 12.313876 14 C 4.484045 2.893492 2.443256 3.775367 11.367908 15 C 4.974074 3.807945 3.319595 3.611051 10.982756 16 C 5.599184 4.308715 4.240185 4.037009 11.148551 17 C 6.198076 5.269845 5.174626 4.841702 11.403550 18 C 6.475140 5.939000 5.545595 5.117061 11.272001 19 C 5.720279 5.424984 4.768225 5.065560 11.466695 20 C 4.817863 4.332863 3.561519 4.532445 11.479155 21 C 5.799715 4.359278 3.772979 2.408598 9.944047 22 C 7.094275 5.403921 5.045810 1.298885 8.870303 23 C 9.187034 7.245251 7.168321 2.302650 7.767993 24 C 9.313551 7.569920 7.251205 1.377489 6.861097 25 C 10.645629 8.982814 8.577720 2.458129 5.386656 26 C 11.820882 10.043158 9.749490 3.742776 4.826613 27 C 13.056426 11.343067 10.980751 4.877947 3.505863 28 C 13.239023 11.693821 11.180685 5.071967 2.591308 29 C 12.209180 10.805585 10.182848 4.218837 3.507076 30 C 10.881579 9.433930 8.844793 2.834657 4.828398 31 C 14.598765 13.098544 12.548487 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594968 16.203906 33 H 2.148074 3.227087 2.129524 7.349040 14.523702 34 H 5.898963 4.286031 4.496367 4.125113 11.235836 35 H 7.515006 7.021992 6.627647 5.553723 11.027570 36 H 6.057247 4.903717 4.051110 2.561362 9.696421 37 H 10.039072 8.014594 8.054803 3.345516 7.736193 38 H 11.859222 9.957858 9.806428 4.102643 5.627230 39 H 13.964179 12.180571 11.887440 5.843177 3.487070 40 H 12.529890 11.279829 10.551553 4.847627 3.489266 41 H 10.106942 8.806855 8.110571 2.454880 5.645766 42 H 3.933512 3.308623 2.067830 4.952375 12.116594 43 H 4.151383 2.776224 2.082903 5.064233 12.354643 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073181 3.612093 1.516165 0.000000 15 C 4.733860 4.148416 2.692118 1.562800 0.000000 16 C 5.135420 5.062747 3.899769 2.590203 1.481175 17 C 5.873281 5.756850 4.988721 3.820901 2.452508 18 C 6.446914 5.898198 5.303716 4.366318 2.817750 19 C 5.908791 4.980180 4.497922 3.874427 2.430283 20 C 4.962114 3.929157 3.172673 2.669601 1.471204 21 C 5.507345 4.805588 2.594816 1.469419 1.578237 22 C 6.626134 6.180050 3.870023 2.618385 2.688001 23 C 8.501442 8.398476 6.064266 4.790680 4.901802 24 C 8.810886 8.385426 6.021027 4.834206 4.745741 25 C 10.214050 9.657928 7.295291 6.185320 5.980037 26 C 11.294249 10.884061 8.492232 7.339920 7.191240 27 C 12.587409 12.074359 9.688750 8.585264 8.365419 28 C 12.907221 12.178746 9.850807 8.844019 8.517349 29 C 11.982254 11.103932 8.846910 7.919598 7.529567 30 C 10.617994 9.801003 7.521645 6.551893 6.203113 31 C 14.304296 13.514317 11.206634 10.236485 9.873609 32 H 1.080538 3.135850 4.464264 4.895187 5.516712 33 H 3.149724 1.079865 2.881252 4.052969 4.429373 34 H 5.197872 5.478178 4.174151 2.767360 2.220290 35 H 7.509672 6.948081 6.340770 5.367478 3.807618 36 H 5.982676 4.912567 2.752881 2.177942 2.208630 37 H 9.265396 9.315595 7.003096 5.730339 5.880441 38 H 11.218141 11.004179 8.611618 7.405228 7.360624 39 H 13.435032 13.015378 10.612748 9.482977 9.299265 40 H 12.413950 11.378539 9.215829 8.391892 7.930331 41 H 9.946792 8.985473 6.791012 5.916736 5.504202 42 H 4.147588 2.668043 1.085381 2.173689 2.899331 43 H 3.891547 3.182350 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640146 3.737818 4.070470 3.646719 2.647995 22 C 3.122321 4.173993 4.696525 4.618989 3.883266 23 C 4.786222 5.660626 6.400007 6.679895 6.159917 24 C 4.871944 5.629625 6.067502 6.226508 5.782661 25 C 6.121215 6.705868 6.956749 7.135488 6.839546 26 C 7.173919 7.732725 8.093691 8.394734 8.132313 27 C 8.379973 8.837866 9.065744 9.362276 9.189600 28 C 8.675986 9.047768 9.053122 9.244807 9.144805 29 C 7.835448 8.194268 8.057925 8.123227 8.022544 30 C 6.531709 6.990736 6.951159 6.992578 6.791883 31 C 10.036773 10.337379 10.259301 10.453208 10.421472 32 H 5.687587 6.360040 7.060128 6.670650 5.822023 33 H 5.510849 6.108053 5.998495 4.906518 3.911574 34 H 1.081342 2.107539 3.396082 3.843922 3.427141 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479322 4.391352 4.388038 3.711110 2.720458 37 H 5.619654 6.443313 7.270290 7.651889 7.172030 38 H 7.210910 7.831816 8.375117 8.754601 8.441096 39 H 9.229916 9.681224 9.979977 10.342358 10.178128 40 H 8.337554 8.617596 8.304205 8.276488 8.242129 41 H 5.999765 6.446761 6.263969 6.158102 5.942475 42 H 4.300113 5.231669 5.249867 4.237858 2.939469 43 H 4.683445 5.875085 6.284205 5.526973 4.200819 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615093 2.219683 1.365124 0.000000 25 C 4.863223 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445946 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511397 4.953721 3.761892 2.419786 30 C 5.117589 4.127296 3.772685 2.484007 1.398425 31 C 8.821649 7.723131 6.623451 5.703780 4.229335 32 H 6.339472 7.346270 9.049092 9.481727 10.915900 33 H 5.014365 6.460998 8.788464 8.612002 9.788734 34 H 2.959980 3.087626 4.335748 4.719740 6.058483 35 H 4.902222 5.340563 6.806825 6.389188 7.097574 36 H 1.084787 2.123879 4.473734 3.903872 4.933688 37 H 4.931776 3.482872 1.079503 2.208197 2.944521 38 H 6.307093 4.853332 2.725981 2.737201 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929262 6.142960 5.894766 4.629056 3.402271 41 H 4.453729 3.723104 4.037299 2.672252 2.142747 42 H 2.761017 4.149892 6.478413 6.206919 7.348788 43 H 3.054080 4.067476 6.032198 6.075730 7.344313 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929673 13.252097 13.650150 12.783012 11.407886 33 H 11.075734 12.195941 12.177831 11.026710 9.779178 34 H 6.969142 8.247130 8.713342 8.012019 6.689523 35 H 8.171697 9.030429 8.948819 7.984076 7.003216 36 H 6.264240 7.322200 7.297143 6.197587 4.909188 37 H 2.913292 4.249064 5.290678 5.314698 4.315546 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628204 9.735035 9.742250 8.635609 7.371097 43 H 8.468400 9.671494 9.894844 8.958997 7.647908 31 32 33 34 35 31 C 0.000000 32 H 15.061727 0.000000 33 H 13.464790 4.164852 0.000000 34 H 10.104885 5.615485 6.075252 0.000000 35 H 10.069655 8.092421 6.992963 4.187330 0.000000 36 H 8.611044 6.910827 4.891511 3.968928 5.151660 37 H 6.630388 9.733329 9.761093 5.043111 7.621790 38 H 4.579740 11.774682 11.296360 6.846457 8.506074 39 H 2.672691 14.056938 13.177972 9.017533 9.920894 40 H 2.673503 13.263410 11.200789 8.632984 8.174007 41 H 4.595033 10.788723 8.889325 6.303618 6.364852 42 H 11.044055 5.197641 2.576501 4.785608 6.232286 43 H 11.248739 4.794998 3.549547 4.771994 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628204 2.245095 0.000000 39 H 8.326082 4.696558 2.451927 0.000000 40 H 6.506379 6.336501 4.950084 4.296198 0.000000 41 H 4.090035 4.788002 4.288778 4.949116 2.476871 42 H 2.499593 7.481374 8.878823 10.711900 8.882112 43 H 3.188511 6.905880 8.532974 10.555656 9.373381 41 42 43 41 H 0.000000 42 H 6.532830 0.000000 43 H 6.992992 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193394 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8031220207 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000017 0.000025 -0.000016 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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2510 800. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2862 1860. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001054 0.000000104 -0.000000443 2 9 0.000000291 0.000001791 -0.000000418 3 9 0.000001297 -0.000000480 0.000000597 4 8 -0.000000742 -0.000000083 0.000000080 5 1 -0.000000482 -0.000000079 -0.000000162 6 7 0.000000788 -0.000000461 -0.000000040 7 7 -0.000000076 -0.000000358 0.000000194 8 7 0.000000546 -0.000000924 -0.000000028 9 7 -0.000000144 -0.000000147 0.000000239 10 7 -0.000000316 -0.000000286 -0.000000301 11 6 0.000000183 -0.000000033 0.000000353 12 6 0.000000558 -0.000000745 0.000000785 13 6 -0.000000195 -0.000000726 0.000000278 14 6 0.000000142 -0.000000306 -0.000000061 15 6 0.000000481 0.000000309 0.000000109 16 6 0.000000234 0.000000744 -0.000000226 17 6 0.000001116 0.000001544 -0.000000060 18 6 0.000001392 0.000001292 -0.000000048 19 6 0.000001256 0.000000695 0.000000396 20 6 0.000001287 0.000000177 0.000000403 21 6 -0.000000050 -0.000000367 0.000000204 22 6 -0.000000393 -0.000000236 -0.000000101 23 6 -0.000001176 0.000000237 -0.000000456 24 6 -0.000000668 0.000000048 -0.000000382 25 6 -0.000000621 0.000000029 -0.000000226 26 6 -0.000001096 0.000000090 -0.000000394 27 6 -0.000001053 0.000000243 -0.000000355 28 6 -0.000000524 -0.000000128 -0.000000119 29 6 -0.000000070 -0.000000304 0.000000247 30 6 -0.000000113 -0.000000305 -0.000000013 31 6 -0.000000424 -0.000000093 -0.000000009 32 1 -0.000000032 -0.000000004 -0.000000025 33 1 0.000001225 -0.000000948 0.000000654 34 1 -0.000000169 0.000000951 -0.000000418 35 1 0.000001601 0.000001566 0.000000106 36 1 0.000000400 -0.000000571 0.000000303 37 1 -0.000001597 0.000000307 -0.000000711 38 1 -0.000001545 0.000000244 -0.000000637 39 1 -0.000001416 0.000000200 -0.000000582 40 1 0.000000424 -0.000000450 0.000000256 41 1 0.000000311 -0.000000350 0.000000207 42 1 0.000000626 -0.000000970 0.000000493 43 1 -0.000000202 -0.000001219 0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001791 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000513 RMS 0.000000093 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 88 104 106 142 DE= 3.64D-11 DEPred=-7.15D-11 R=-5.09D-01 Trust test=-5.09D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00037 0.00190 0.00287 0.00455 0.00764 Eigenvalues --- 0.01077 0.01312 0.01545 0.01648 0.01831 Eigenvalues --- 0.01899 0.01999 0.02012 0.02034 0.02079 Eigenvalues --- 0.02119 0.02168 0.02174 0.02201 0.02218 Eigenvalues --- 0.02234 0.02251 0.02274 0.02329 0.02400 Eigenvalues --- 0.02487 0.02533 0.02590 0.02606 0.02749 Eigenvalues --- 0.03325 0.03547 0.03854 0.04869 0.05578 Eigenvalues --- 0.05790 0.05974 0.06495 0.06735 0.07547 Eigenvalues --- 0.08017 0.08593 0.09204 0.10040 0.11802 Eigenvalues --- 0.13055 0.13723 0.15230 0.15733 0.15856 Eigenvalues --- 0.15908 0.15961 0.16000 0.16019 0.16100 Eigenvalues --- 0.16355 0.17687 0.19558 0.20758 0.21022 Eigenvalues --- 0.21987 0.22301 0.22532 0.22980 0.23519 Eigenvalues --- 0.24006 0.24134 0.24407 0.24906 0.24975 Eigenvalues --- 0.25147 0.25910 0.26062 0.27352 0.28506 Eigenvalues --- 0.28931 0.29758 0.31212 0.31694 0.32423 Eigenvalues --- 0.33168 0.33932 0.34464 0.34659 0.35024 Eigenvalues --- 0.35218 0.35296 0.35386 0.35464 0.35490 Eigenvalues --- 0.35518 0.35606 0.35673 0.35899 0.35978 Eigenvalues --- 0.36072 0.36256 0.36635 0.39866 0.42337 Eigenvalues --- 0.42738 0.43299 0.44947 0.46261 0.46405 Eigenvalues --- 0.47025 0.48214 0.48616 0.48889 0.49742 Eigenvalues --- 0.50999 0.51671 0.51809 0.53164 0.54175 Eigenvalues --- 0.55386 0.55915 0.59136 0.59852 0.64502 Eigenvalues --- 0.65901 0.70656 1.21262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-8.74969399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59599 0.40401 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 -0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 0.00000 -0.00000 2.55889 R5 1.85462 0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 -0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 -0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 -0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 -0.00000 0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 -0.00000 0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 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0.00000 -0.00000 0.00182 D91 0.00068 0.00000 -0.00000 0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D93 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D96 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D99 3.13993 0.00000 0.00000 -0.00000 0.00000 3.13993 D100 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 0.00000 0.00000 0.00026 D106 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.786901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704790 5.287710 7.303583 2 9 0 -1.133235 7.890979 3.766136 3 9 0 3.822599 9.715660 3.919588 4 8 0 3.136758 5.682794 4.877085 5 1 0 3.383840 5.429996 3.961533 6 7 0 5.344249 7.383665 0.976043 7 7 0 4.519322 5.987256 2.532657 8 7 0 5.005886 7.108924 3.116844 9 7 0 2.010129 7.549706 8.469476 10 7 0 -0.422616 9.362525 15.450270 11 6 0 4.742448 6.202935 1.250428 12 6 0 5.487716 7.927059 2.170921 13 6 0 4.928922 7.269550 4.559362 14 6 0 3.522454 6.995625 5.054910 15 6 0 2.376017 8.048014 4.911733 16 6 0 1.037592 7.525829 4.551424 17 6 0 0.081573 8.356600 4.102351 18 6 0 0.274803 9.788491 4.207917 19 6 0 1.550898 10.215999 4.186962 20 6 0 2.585963 9.400619 4.372451 21 6 0 3.025138 7.624231 6.286463 22 6 0 2.275302 6.935004 7.356405 23 6 0 1.066972 5.490196 8.883085 24 6 0 1.322288 6.746501 9.352206 25 6 0 0.939914 7.292736 10.667430 26 6 0 0.257189 6.517371 11.611109 27 6 0 -0.095429 7.044534 12.840492 28 6 0 0.233006 8.368266 13.148860 29 6 0 0.915174 9.152640 12.215174 30 6 0 1.262811 8.615132 10.987741 31 6 0 -0.129873 8.918742 14.422285 32 1 0 4.461220 5.483679 0.494689 33 1 0 5.921488 8.890492 2.393959 34 1 0 0.833425 6.470134 4.665983 35 1 0 -0.580705 10.406740 4.473372 36 1 0 3.628622 8.430184 6.690207 37 1 0 0.550480 4.677665 9.371301 38 1 0 -0.004106 5.489105 11.389829 39 1 0 -0.624122 6.436032 13.564882 40 1 0 1.169477 10.178701 12.454594 41 1 0 1.791044 9.216232 10.258644 42 1 0 5.264837 8.271433 4.807240 43 1 0 5.590737 6.540310 5.033380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229237 0.000000 3 F 5.961818 5.283304 0.000000 4 O 2.845086 4.933875 4.201331 0.000000 5 H 3.742827 5.147677 4.308269 0.981423 0.000000 6 N 7.594501 7.071053 4.051922 4.794174 4.071017 7 N 5.583251 6.090733 4.038563 2.738708 1.908283 8 N 5.634078 6.222700 2.973152 2.936994 2.482606 9 N 2.563037 5.667328 5.355174 4.202371 5.167378 10 N 9.354062 11.797856 12.292403 11.747417 12.725760 11 C 6.834156 6.610744 4.506636 4.000178 3.129431 12 C 6.900790 6.810506 3.004919 4.229309 3.723964 13 C 4.674769 6.145334 2.759839 2.414663 2.475609 14 C 3.358185 4.913047 2.962707 1.379822 1.914649 15 C 3.713592 3.694848 2.420329 2.484793 2.961859 16 C 3.609530 2.337200 3.598728 2.812353 3.200838 17 C 4.722373 1.343727 3.984435 4.133232 4.414726 18 C 5.646684 2.403808 3.560238 5.049289 5.359412 19 C 5.833098 3.575944 2.341465 4.851924 5.129944 20 C 5.126794 4.059441 1.354107 3.792130 4.070787 21 C 2.870049 4.869832 3.257624 2.401662 3.216929 22 C 1.744090 5.042027 4.683790 2.908120 3.875443 23 C 1.715412 6.065297 7.077028 4.513219 5.439961 24 C 2.543862 6.208349 6.676885 4.944743 5.919674 25 C 3.990067 7.230747 7.727471 6.398917 7.376425 26 C 4.707695 8.084780 9.060944 7.371263 8.335127 27 C 6.081495 9.172647 10.102891 8.701565 9.672020 28 C 6.769286 9.493678 9.994004 9.168741 10.147323 29 C 6.299595 8.784874 8.808340 8.415630 9.384827 30 C 4.983984 7.643101 7.597530 7.032098 8.000716 31 C 8.199164 10.752513 11.250056 10.594956 11.573455 32 H 7.348289 6.913421 5.481554 4.582493 3.630790 33 H 7.407090 7.256102 2.722826 4.920362 4.568586 34 H 3.018996 2.587717 4.475009 2.443319 2.843018 35 H 6.279972 2.671053 4.491476 6.024797 6.383383 36 H 3.735304 5.613931 3.060459 3.328287 4.062845 37 H 2.445413 6.676687 8.112295 5.281770 6.153009 38 H 4.433767 8.072461 9.397443 7.233144 8.164634 39 H 6.778373 9.919248 11.115799 9.496810 10.454673 40 H 7.123290 9.274990 8.949849 9.027847 9.979263 41 H 4.916615 7.242952 6.675348 6.577029 7.518390 42 H 5.273354 6.493379 2.225706 3.351813 3.511002 43 H 4.671554 6.974383 3.801275 2.604185 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631977 6.149757 0.000000 10 N 15.705918 14.236569 13.662384 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204707 14.605947 13 C 3.609113 2.433020 1.453472 4.887416 12.313869 14 C 4.484046 2.893495 2.443257 3.775367 11.367907 15 C 4.974075 3.807951 3.319598 3.611055 10.982760 16 C 5.599184 4.308720 4.240187 4.037019 11.148564 17 C 6.198077 5.269852 5.174628 4.841713 11.403567 18 C 6.475144 5.939009 5.545599 5.117069 11.272015 19 C 5.720283 5.424992 4.768229 5.065564 11.466703 20 C 4.817866 4.332870 3.561522 4.532447 11.479158 21 C 5.799716 4.359281 3.772981 2.408598 9.944045 22 C 7.094276 5.403924 5.045812 1.298885 8.870303 23 C 9.187036 7.245255 7.168323 2.302650 7.767993 24 C 9.313553 7.569923 7.251206 1.377489 6.861097 25 C 10.645630 8.982816 8.577720 2.458129 5.386656 26 C 11.820883 10.043161 9.749492 3.742776 4.826613 27 C 13.056427 11.343070 10.980751 4.877946 3.505863 28 C 13.239023 11.693822 11.180683 5.071967 2.591308 29 C 12.209179 10.805585 10.182844 4.218836 3.507075 30 C 10.881578 9.433930 8.844789 2.834656 4.828398 31 C 14.598764 13.098545 12.548484 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594972 16.203910 33 H 2.148074 3.227087 2.129524 7.349037 14.523695 34 H 5.898960 4.286034 4.496367 4.125126 11.235853 35 H 7.515010 7.022001 6.627651 5.553730 11.027586 36 H 6.057248 4.903720 4.051112 2.561359 9.696416 37 H 10.039074 8.014598 8.054806 3.345516 7.736194 38 H 11.859224 9.957863 9.806432 4.102643 5.627230 39 H 13.964180 12.180575 11.887442 5.843177 3.487070 40 H 12.529888 11.279827 10.551547 4.847626 3.489266 41 H 10.106941 8.806853 8.110565 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116587 43 H 4.151384 2.776223 2.082902 5.064227 12.354631 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612093 1.516165 0.000000 15 C 4.733864 4.148416 2.692118 1.562800 0.000000 16 C 5.135424 5.062744 3.899768 2.590203 1.481175 17 C 5.873286 5.756848 4.988720 3.820901 2.452508 18 C 6.446922 5.898198 5.303716 4.366318 2.817750 19 C 5.908799 4.980181 4.497921 3.874426 2.430282 20 C 4.962120 3.929158 3.172672 2.669600 1.471204 21 C 5.507347 4.805588 2.594816 1.469419 1.578237 22 C 6.626136 6.180050 3.870022 2.618386 2.688002 23 C 8.501445 8.398477 6.064267 4.790682 4.901802 24 C 8.810889 8.385426 6.021025 4.834206 4.745743 25 C 10.214052 9.657926 7.295288 6.185320 5.980040 26 C 11.294252 10.884061 8.492232 7.339921 7.191240 27 C 12.587412 12.074358 9.688749 8.585265 8.365419 28 C 12.907223 12.178743 9.850801 8.844018 8.517354 29 C 11.982255 11.103927 8.846901 7.919597 7.529575 30 C 10.617995 9.800999 7.521637 6.551891 6.203121 31 C 14.304298 13.514313 11.206627 10.236484 9.873613 32 H 1.080538 3.135850 4.464264 4.895189 5.516718 33 H 3.149724 1.079865 2.881251 4.052968 4.429371 34 H 5.197872 5.478174 4.174151 2.767360 2.220290 35 H 7.509681 6.948081 6.340769 5.367477 3.807618 36 H 5.982678 4.912567 2.752881 2.177942 2.208629 37 H 9.265399 9.315596 7.003098 5.730340 5.880440 38 H 11.218145 11.004180 8.611622 7.405230 7.360620 39 H 13.435035 13.015378 10.612749 9.482978 9.299263 40 H 12.413950 11.378533 9.215817 8.391889 7.930341 41 H 9.946793 8.985467 6.790999 5.916733 5.504214 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891547 3.182351 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737818 4.070469 3.646718 2.647994 22 C 3.122325 4.173997 4.696526 4.618989 3.883265 23 C 4.786224 5.660627 6.400005 6.679892 6.159915 24 C 4.871951 5.629633 6.067507 6.226510 5.782662 25 C 6.121226 6.705880 6.956758 7.135491 6.839548 26 C 7.173922 7.732726 8.093688 8.394730 8.132311 27 C 8.379978 8.837871 9.065745 9.362274 9.189599 28 C 8.675999 9.047784 9.053135 9.244813 9.144808 29 C 7.835468 8.194294 8.057949 8.123242 8.022552 30 C 6.531728 6.990762 6.951182 6.992593 6.791891 31 C 10.036786 10.337396 10.259315 10.453215 10.421475 32 H 5.687592 6.360048 7.060139 6.670661 5.822031 33 H 5.510844 6.108048 5.998491 4.906515 3.911571 34 H 1.081342 2.107538 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391352 4.388037 3.711107 2.720456 37 H 5.619655 6.443312 7.270287 7.651885 7.172028 38 H 7.210905 7.831807 8.375104 8.754590 8.441089 39 H 9.229917 9.681223 9.979972 10.342352 10.178124 40 H 8.337578 8.617630 8.304239 8.276509 8.242141 41 H 5.999792 6.446797 6.264005 6.158126 5.942488 42 H 4.300112 5.231668 5.249866 4.237857 2.939468 43 H 4.683445 5.875084 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025385 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346273 9.049096 9.481731 10.915904 33 H 5.014364 6.460997 8.788463 8.612000 9.788730 34 H 2.959983 3.087634 4.335754 4.719751 6.058497 35 H 4.902220 5.340563 6.806821 6.389191 7.097582 36 H 1.084787 2.123878 4.473733 3.903870 4.933685 37 H 4.931776 3.482871 1.079503 2.208197 2.944522 38 H 6.307094 4.853332 2.725982 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402270 41 H 4.453727 3.723104 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478415 6.206918 7.348785 43 H 3.054079 4.067473 6.032199 6.075725 7.344306 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929677 13.252101 13.650154 12.783016 11.407890 33 H 11.075732 12.195938 12.177826 11.026702 9.779171 34 H 6.969150 8.247139 8.713358 8.012041 6.689545 35 H 8.171692 9.030428 8.948832 7.984104 7.003243 36 H 6.264239 7.322199 7.297139 6.197580 4.909182 37 H 2.913293 4.249065 5.290679 5.314698 4.315546 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628204 9.735034 9.742244 8.635599 7.371088 43 H 8.468399 9.671491 9.894834 8.958980 7.647892 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464784 4.164852 0.000000 34 H 10.104902 5.615486 6.075246 0.000000 35 H 10.069670 8.092433 6.992960 4.187330 0.000000 36 H 8.611040 6.910829 4.891510 3.968930 5.151657 37 H 6.630389 9.733334 9.761093 5.043116 7.621784 38 H 4.579740 11.774686 11.296361 6.846457 8.506055 39 H 2.672690 14.056942 13.177970 9.017539 9.920885 40 H 2.673502 13.263414 11.200780 8.633010 8.174047 41 H 4.595033 10.788726 8.889316 6.303645 6.364893 42 H 11.044048 5.197641 2.576500 4.785608 6.232285 43 H 11.248727 4.794997 3.549548 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628205 2.245096 0.000000 39 H 8.326081 4.696559 2.451927 0.000000 40 H 6.506371 6.336501 4.950084 4.296197 0.000000 41 H 4.090025 4.788002 4.288778 4.949116 2.476871 42 H 2.499593 7.481375 8.878828 10.711901 8.882098 43 H 3.188510 6.905881 8.532980 10.555656 9.373359 41 42 43 41 H 0.000000 42 H 6.532816 0.000000 43 H 6.992969 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193388 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027207230 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000004 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1926 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1909 10. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001057 0.000000161 -0.000000436 2 9 0.000000476 0.000001895 -0.000000419 3 9 0.000001094 -0.000000366 0.000000620 4 8 -0.000000636 -0.000000104 -0.000000064 5 1 -0.000000517 -0.000000045 -0.000000158 6 7 0.000000713 -0.000000437 0.000000268 7 7 -0.000000042 -0.000000303 0.000000126 8 7 0.000000330 -0.000000693 0.000000121 9 7 -0.000000245 -0.000000178 0.000000002 10 7 -0.000000325 -0.000000270 -0.000000272 11 6 0.000000112 -0.000000263 0.000000201 12 6 0.000000744 -0.000000759 0.000000727 13 6 0.000000155 -0.000000849 0.000000284 14 6 0.000000070 -0.000000421 0.000000041 15 6 0.000000490 0.000000428 -0.000000004 16 6 0.000000319 0.000000751 -0.000000138 17 6 0.000000666 0.000001391 -0.000000087 18 6 0.000001289 0.000001150 0.000000010 19 6 0.000001772 0.000000704 0.000000385 20 6 0.000001270 0.000000280 0.000000238 21 6 0.000000061 -0.000000331 0.000000272 22 6 -0.000000354 -0.000000127 -0.000000094 23 6 -0.000001183 0.000000213 -0.000000428 24 6 -0.000000680 -0.000000024 -0.000000287 25 6 -0.000000638 -0.000000035 -0.000000200 26 6 -0.000001088 0.000000113 -0.000000425 27 6 -0.000001037 0.000000033 -0.000000448 28 6 -0.000000502 -0.000000135 -0.000000150 29 6 0.000000001 -0.000000262 0.000000040 30 6 -0.000000098 -0.000000244 0.000000011 31 6 -0.000000483 -0.000000020 0.000000175 32 1 -0.000000065 -0.000000015 -0.000000056 33 1 0.000001174 -0.000000961 0.000000656 34 1 -0.000000183 0.000000890 -0.000000353 35 1 0.000001485 0.000001651 0.000000076 36 1 0.000000403 -0.000000606 0.000000279 37 1 -0.000001596 0.000000318 -0.000000686 38 1 -0.000001516 0.000000248 -0.000000612 39 1 -0.000001405 0.000000182 -0.000000542 40 1 0.000000393 -0.000000398 0.000000265 41 1 0.000000263 -0.000000346 0.000000214 42 1 0.000000574 -0.000001029 0.000000526 43 1 -0.000000206 -0.000001191 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000634 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 0.000000043 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 88 104 106 143 DE= -5.55D-11 DEPred=-1.79D-11 R= 3.10D+00 Trust test= 3.10D+00 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00048 0.00196 0.00300 0.00463 0.00765 Eigenvalues --- 0.01092 0.01316 0.01547 0.01649 0.01831 Eigenvalues --- 0.01896 0.01997 0.02012 0.02034 0.02081 Eigenvalues --- 0.02119 0.02168 0.02175 0.02201 0.02218 Eigenvalues --- 0.02234 0.02251 0.02275 0.02330 0.02410 Eigenvalues --- 0.02489 0.02531 0.02591 0.02605 0.02741 Eigenvalues --- 0.03331 0.03537 0.03876 0.04881 0.05573 Eigenvalues --- 0.05792 0.05959 0.06477 0.06737 0.07545 Eigenvalues --- 0.08012 0.08592 0.09206 0.10057 0.11794 Eigenvalues --- 0.13050 0.13619 0.15235 0.15735 0.15859 Eigenvalues --- 0.15903 0.15962 0.16000 0.16019 0.16100 Eigenvalues --- 0.16344 0.17683 0.19575 0.20698 0.21009 Eigenvalues --- 0.21989 0.22301 0.22536 0.22974 0.23515 Eigenvalues --- 0.24009 0.24141 0.24409 0.24901 0.24978 Eigenvalues --- 0.25177 0.25908 0.26077 0.27275 0.28503 Eigenvalues --- 0.28876 0.29762 0.31201 0.31706 0.32432 Eigenvalues --- 0.33169 0.33887 0.34456 0.34654 0.35026 Eigenvalues --- 0.35234 0.35281 0.35385 0.35460 0.35481 Eigenvalues --- 0.35517 0.35606 0.35673 0.35889 0.35977 Eigenvalues --- 0.36073 0.36251 0.36592 0.39869 0.42324 Eigenvalues --- 0.42739 0.43304 0.44947 0.46276 0.46413 Eigenvalues --- 0.47022 0.48276 0.48626 0.48908 0.49741 Eigenvalues --- 0.50989 0.51703 0.51802 0.53304 0.54239 Eigenvalues --- 0.55354 0.55889 0.59156 0.59835 0.64240 Eigenvalues --- 0.65121 0.69545 1.20706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.20004056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.97492 0.02508 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 -0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 -0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 -0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 -0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 -0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 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=-1.129938D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704796 5.287711 7.303583 2 9 0 -1.133237 7.890981 3.766149 3 9 0 3.822598 9.715658 3.919580 4 8 0 3.136760 5.682794 4.877085 5 1 0 3.383842 5.429995 3.961533 6 7 0 5.344246 7.383663 0.976040 7 7 0 4.519322 5.987254 2.532657 8 7 0 5.005886 7.108923 3.116842 9 7 0 2.010131 7.549707 8.469475 10 7 0 -0.422624 9.362525 15.450267 11 6 0 4.742446 6.202933 1.250427 12 6 0 5.487714 7.927058 2.170918 13 6 0 4.928924 7.269550 4.559360 14 6 0 3.522456 6.995624 5.054909 15 6 0 2.376019 8.048014 4.911734 16 6 0 1.037593 7.525829 4.551429 17 6 0 0.081573 8.356601 4.102360 18 6 0 0.274804 9.788492 4.207925 19 6 0 1.550898 10.215999 4.186966 20 6 0 2.585964 9.400618 4.372449 21 6 0 3.025142 7.624231 6.286463 22 6 0 2.275306 6.935004 7.356405 23 6 0 1.066976 5.490197 8.883084 24 6 0 1.322291 6.746502 9.352206 25 6 0 0.939914 7.292737 10.667429 26 6 0 0.257187 6.517372 11.611106 27 6 0 -0.095433 7.044534 12.840489 28 6 0 0.233002 8.368266 13.148858 29 6 0 0.915173 9.152640 12.215173 30 6 0 1.262811 8.615133 10.987740 31 6 0 -0.129879 8.918742 14.422282 32 1 0 4.461216 5.483676 0.494688 33 1 0 5.921487 8.890491 2.393955 34 1 0 0.833426 6.470134 4.665988 35 1 0 -0.580703 10.406742 4.473383 36 1 0 3.628626 8.430184 6.690206 37 1 0 0.550485 4.677665 9.371300 38 1 0 -0.004109 5.489106 11.389825 39 1 0 -0.624129 6.436032 13.564877 40 1 0 1.169476 10.178701 12.454594 41 1 0 1.791046 9.216232 10.258645 42 1 0 5.264838 8.271434 4.807237 43 1 0 5.590740 6.540311 5.033378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229234 0.000000 3 F 5.961819 5.283303 0.000000 4 O 2.845084 4.933877 4.201331 0.000000 5 H 3.742825 5.147682 4.308268 0.981423 0.000000 6 N 7.594499 7.071058 4.051918 4.794174 4.071016 7 N 5.583248 6.090739 4.038561 2.738708 1.908282 8 N 5.634077 6.222704 2.973151 2.936994 2.482606 9 N 2.563037 5.667319 5.355177 4.202371 5.167378 10 N 9.354062 11.797839 12.292410 11.747416 12.725760 11 C 6.834153 6.610750 4.506632 4.000178 3.129430 12 C 6.900788 6.810511 3.004916 4.229308 3.723963 13 C 4.674768 6.145336 2.759840 2.414663 2.475609 14 C 3.358183 4.913049 2.962708 1.379822 1.914649 15 C 3.713592 3.694848 2.420329 2.484793 2.961859 16 C 3.609527 2.337200 3.598727 2.812353 3.200840 17 C 4.722370 1.343727 3.984434 4.133233 4.414730 18 C 5.646681 2.403808 3.560238 5.049290 5.359414 19 C 5.833097 3.575944 2.341464 4.851924 5.129945 20 C 5.126794 4.059441 1.354107 3.792130 4.070787 21 C 2.870049 4.869831 3.257627 2.401662 3.216929 22 C 1.744090 5.042023 4.683792 2.908120 3.875443 23 C 1.715412 6.065289 7.077030 4.513217 5.439959 24 C 2.543862 6.208339 6.676889 4.944742 5.919673 25 C 3.990067 7.230734 7.727475 6.398916 7.376424 26 C 4.707695 8.084765 9.060947 7.371261 8.335126 27 C 6.081495 9.172631 10.102895 8.701563 9.672018 28 C 6.769286 9.493663 9.994010 9.168740 10.147323 29 C 6.299595 8.784861 8.808347 8.415629 9.384827 30 C 4.983984 7.643090 7.597536 7.032098 8.000716 31 C 8.199164 10.752497 11.250062 10.594955 11.573455 32 H 7.348286 6.913427 5.481549 4.582492 3.630789 33 H 7.407089 7.256105 2.722823 4.920362 4.568586 34 H 3.018994 2.587717 4.475008 2.443320 2.843020 35 H 6.279970 2.671054 4.491476 6.024798 6.383386 36 H 3.735304 5.613929 3.060464 3.328287 4.062845 37 H 2.445413 6.676679 8.112296 5.281768 6.153007 38 H 4.433766 8.072445 9.397445 7.233142 8.164632 39 H 6.778372 9.919230 11.115803 9.496808 10.454671 40 H 7.123290 9.274979 8.949856 9.027847 9.979264 41 H 4.916616 7.242943 6.675355 6.577029 7.518391 42 H 5.273353 6.493379 2.225707 3.351813 3.511002 43 H 4.671553 6.974385 3.801276 2.604186 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631976 6.149758 0.000000 10 N 15.705919 14.236570 13.662386 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436852 12 C 1.320452 2.198062 1.340252 7.204707 14.605949 13 C 3.609113 2.433019 1.453472 4.887416 12.313872 14 C 4.484045 2.893494 2.443257 3.775367 11.367908 15 C 4.974074 3.807950 3.319598 3.611054 10.982760 16 C 5.599185 4.308722 4.240189 4.037015 11.148558 17 C 6.198081 5.269857 5.174632 4.841706 11.403556 18 C 6.475147 5.939012 5.545601 5.117063 11.272005 19 C 5.720284 5.424994 4.768231 5.065560 11.466697 20 C 4.817865 4.332870 3.561522 4.532447 11.479158 21 C 5.799716 4.359280 3.772981 2.408598 9.944046 22 C 7.094275 5.403923 5.045811 1.298885 8.870303 23 C 9.187034 7.245253 7.168322 2.302650 7.767993 24 C 9.313552 7.569922 7.251206 1.377489 6.861097 25 C 10.645629 8.982815 8.577720 2.458129 5.386656 26 C 11.820882 10.043160 9.749492 3.742776 4.826613 27 C 13.056426 11.343069 10.980752 4.877947 3.505863 28 C 13.239024 11.693822 11.180685 5.071967 2.591308 29 C 12.209180 10.805586 10.182846 4.218837 3.507076 30 C 10.881579 9.433931 8.844790 2.834657 4.828398 31 C 14.598765 13.098545 12.548486 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203909 33 H 2.148074 3.227087 2.129524 7.349038 14.523699 34 H 5.898961 4.286035 4.496368 4.125122 11.235847 35 H 7.515014 7.022004 6.627654 5.553722 11.027572 36 H 6.057248 4.903720 4.051112 2.561360 9.696419 37 H 10.039072 8.014595 8.054804 3.345516 7.736193 38 H 11.859222 9.957861 9.806432 4.102643 5.627230 39 H 13.964179 12.180573 11.887442 5.843177 3.487070 40 H 12.529890 11.279829 10.551549 4.847627 3.489266 41 H 10.106942 8.806854 8.110567 2.454880 5.645766 42 H 3.933511 3.308623 2.067830 4.952373 12.116591 43 H 4.151384 2.776224 2.082903 5.064228 12.354635 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612092 1.516165 0.000000 15 C 4.733863 4.148415 2.692118 1.562799 0.000000 16 C 5.135426 5.062745 3.899769 2.590204 1.481175 17 C 5.873291 5.756851 4.988722 3.820901 2.452508 18 C 6.446926 5.898200 5.303717 4.366319 2.817750 19 C 5.908801 4.980182 4.497921 3.874426 2.430282 20 C 4.962119 3.929157 3.172672 2.669600 1.471204 21 C 5.507347 4.805588 2.594816 1.469419 1.578237 22 C 6.626135 6.180049 3.870022 2.618385 2.688002 23 C 8.501442 8.398476 6.064267 4.790681 4.901801 24 C 8.810887 8.385425 6.021026 4.834206 4.745742 25 C 10.214051 9.657927 7.295289 6.185320 5.980040 26 C 11.294250 10.884061 8.492233 7.339920 7.191238 27 C 12.587410 12.074358 9.688751 8.585265 8.365418 28 C 12.907223 12.178745 9.850804 8.844018 8.517353 29 C 11.982255 11.103930 8.846904 7.919598 7.529575 30 C 10.617995 9.801000 7.521639 6.551892 6.203121 31 C 14.304298 13.514316 11.206630 10.236485 9.873613 32 H 1.080538 3.135850 4.464264 4.895188 5.516717 33 H 3.149724 1.079865 2.881251 4.052967 4.429370 34 H 5.197873 5.478174 4.174151 2.767360 2.220291 35 H 7.509685 6.948084 6.340769 5.367477 3.807618 36 H 5.982678 4.912567 2.752881 2.177942 2.208630 37 H 9.265396 9.315594 7.003097 5.730339 5.880439 38 H 11.218142 11.004180 8.611623 7.405229 7.360617 39 H 13.435033 13.015378 10.612751 9.482977 9.299261 40 H 12.413952 11.378536 9.215820 8.391891 7.930342 41 H 9.946794 8.985469 6.791001 5.916734 5.504215 42 H 4.147587 2.668042 1.085381 2.173689 2.899329 43 H 3.891548 3.182351 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737816 4.070467 3.646716 2.647994 22 C 3.122322 4.173992 4.696523 4.618986 3.883265 23 C 4.786220 5.660620 6.400000 6.679889 6.159915 24 C 4.871946 5.629625 6.067500 6.226506 5.782661 25 C 6.121220 6.705870 6.956749 7.135486 6.839548 26 C 7.173915 7.732714 8.093678 8.394724 8.132310 27 C 8.379971 8.837859 9.065734 9.362268 9.189598 28 C 8.675993 9.047773 9.053125 9.244808 9.144809 29 C 7.835463 8.194285 8.057940 8.123238 8.022553 30 C 6.531724 6.990753 6.951174 6.992589 6.791892 31 C 10.036780 10.337384 10.259304 10.453210 10.421475 32 H 5.687594 6.360053 7.060143 6.670662 5.822030 33 H 5.510845 6.108051 5.998493 4.906516 3.911571 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479322 4.391350 4.388034 3.711105 2.720457 37 H 5.619651 6.443306 7.270282 7.651882 7.172027 38 H 7.210897 7.831795 8.375094 8.754584 8.441087 39 H 9.229909 9.681210 9.979960 10.342345 10.178123 40 H 8.337574 8.617621 8.304231 8.276506 8.242143 41 H 5.999789 6.446791 6.263999 6.158124 5.942490 42 H 4.300112 5.231667 5.249865 4.237855 2.939467 43 H 4.683446 5.875086 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049093 9.481729 10.915902 33 H 5.014364 6.460997 8.788463 8.612000 9.788731 34 H 2.959983 3.087631 4.335750 4.719747 6.058491 35 H 4.902218 5.340559 6.806815 6.389183 7.097571 36 H 1.084787 2.123879 4.473734 3.903871 4.933686 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307093 4.853332 2.725981 2.737201 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929261 6.142960 5.894766 4.629056 3.402270 41 H 4.453728 3.723104 4.037300 2.672252 2.142747 42 H 2.761017 4.149892 6.478415 6.206919 7.348787 43 H 3.054079 4.067474 6.032199 6.075726 7.344308 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252099 13.650152 12.783015 11.407890 33 H 11.075733 12.195940 12.177829 11.026706 9.779173 34 H 6.969143 8.247132 8.713352 8.012037 6.689540 35 H 8.171680 9.030415 8.948819 7.984093 7.003233 36 H 6.264241 7.322201 7.297142 6.197583 4.909184 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628206 9.735036 9.742248 8.635603 7.371090 43 H 8.468402 9.671494 9.894837 8.958983 7.647894 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464787 4.164851 0.000000 34 H 10.104896 5.615487 6.075247 0.000000 35 H 10.069657 8.092437 6.992961 4.187331 0.000000 36 H 8.611042 6.910829 4.891510 3.968930 5.151654 37 H 6.630389 9.733330 9.761092 5.043111 7.621779 38 H 4.579740 11.774683 11.296361 6.846449 8.506044 39 H 2.672691 14.056939 13.177972 9.017531 9.920871 40 H 2.673503 13.263414 11.200784 8.633006 8.174036 41 H 4.595033 10.788727 8.889319 6.303643 6.364885 42 H 11.044052 5.197641 2.576500 4.785608 6.232283 43 H 11.248731 4.794998 3.549548 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628206 2.245095 0.000000 39 H 8.326083 4.696558 2.451927 0.000000 40 H 6.506374 6.336501 4.950084 4.296198 0.000000 41 H 4.090028 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481375 8.878829 10.711904 8.882102 43 H 3.188509 6.905881 8.532982 10.555659 9.373362 41 42 43 41 H 0.000000 42 H 6.532819 0.000000 43 H 6.992971 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193391 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029776304 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2269. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1160 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2269. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2235 2143. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 2 cycles NFock= 2 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 -0.000001082 0.000000122 -0.000000408 2 9 0.000000614 0.000001937 -0.000000391 3 9 0.000001210 -0.000000358 0.000000672 4 8 -0.000000575 -0.000000136 -0.000000135 5 1 -0.000000551 -0.000000069 -0.000000139 6 7 0.000000752 -0.000000449 0.000000329 7 7 -0.000000106 -0.000000316 0.000000099 8 7 0.000000365 -0.000000685 0.000000218 9 7 -0.000000165 -0.000000193 0.000000031 10 7 -0.000000355 -0.000000155 -0.000000025 11 6 0.000000134 -0.000000285 0.000000151 12 6 0.000000722 -0.000000719 0.000000602 13 6 0.000000134 -0.000000802 0.000000238 14 6 0.000000013 -0.000000363 0.000000082 15 6 0.000000454 0.000000417 0.000000117 16 6 0.000000336 0.000000812 -0.000000127 17 6 0.000000574 0.000001307 -0.000000266 18 6 0.000001347 0.000001262 0.000000058 19 6 0.000001595 0.000000626 0.000000337 20 6 0.000001242 0.000000267 0.000000265 21 6 0.000000078 -0.000000310 0.000000162 22 6 -0.000000376 -0.000000100 -0.000000104 23 6 -0.000001182 0.000000185 -0.000000456 24 6 -0.000000715 -0.000000004 -0.000000266 25 6 -0.000000638 -0.000000042 -0.000000215 26 6 -0.000001091 0.000000113 -0.000000410 27 6 -0.000001017 0.000000119 -0.000000366 28 6 -0.000000504 -0.000000083 -0.000000092 29 6 -0.000000052 -0.000000288 0.000000117 30 6 -0.000000121 -0.000000239 0.000000039 31 6 -0.000000396 -0.000000233 -0.000000260 32 1 -0.000000046 -0.000000022 -0.000000017 33 1 0.000001180 -0.000000959 0.000000693 34 1 -0.000000195 0.000000908 -0.000000359 35 1 0.000001522 0.000001589 0.000000071 36 1 0.000000397 -0.000000611 0.000000319 37 1 -0.000001606 0.000000328 -0.000000668 38 1 -0.000001521 0.000000257 -0.000000614 39 1 -0.000001387 0.000000197 -0.000000559 40 1 0.000000393 -0.000000432 0.000000259 41 1 0.000000264 -0.000000349 0.000000198 42 1 0.000000592 -0.000001028 0.000000515 43 1 -0.000000234 -0.000001218 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001937 RMS 0.000000633 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 0.000000045 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 88 104 106 144 DE= 4.82D-11 DEPred=-1.13D-12 R=-4.27D+01 Trust test=-4.27D+01 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00050 0.00222 0.00309 0.00457 0.00769 Eigenvalues --- 0.01085 0.01308 0.01545 0.01654 0.01831 Eigenvalues --- 0.01903 0.02000 0.02005 0.02039 0.02081 Eigenvalues --- 0.02120 0.02168 0.02174 0.02201 0.02219 Eigenvalues --- 0.02234 0.02256 0.02273 0.02330 0.02398 Eigenvalues --- 0.02486 0.02533 0.02590 0.02606 0.02760 Eigenvalues --- 0.03372 0.03563 0.03838 0.04881 0.05566 Eigenvalues --- 0.05798 0.05983 0.06479 0.06736 0.07542 Eigenvalues --- 0.08011 0.08601 0.09211 0.10083 0.11808 Eigenvalues --- 0.13027 0.13648 0.15234 0.15731 0.15860 Eigenvalues --- 0.15900 0.15964 0.16000 0.16019 0.16098 Eigenvalues --- 0.16343 0.17689 0.19600 0.20727 0.21011 Eigenvalues --- 0.21991 0.22309 0.22532 0.22974 0.23514 Eigenvalues --- 0.24011 0.24138 0.24409 0.24899 0.24979 Eigenvalues --- 0.25210 0.25904 0.26046 0.27348 0.28530 Eigenvalues --- 0.28839 0.29763 0.31186 0.31721 0.32421 Eigenvalues --- 0.33169 0.33863 0.34454 0.34645 0.35016 Eigenvalues --- 0.35234 0.35281 0.35384 0.35457 0.35477 Eigenvalues --- 0.35506 0.35606 0.35674 0.35892 0.35984 Eigenvalues --- 0.36071 0.36270 0.36583 0.39899 0.42329 Eigenvalues --- 0.42740 0.43258 0.44894 0.46256 0.46394 Eigenvalues --- 0.47008 0.48315 0.48584 0.48935 0.49737 Eigenvalues --- 0.50974 0.51710 0.51797 0.53407 0.54314 Eigenvalues --- 0.55397 0.55846 0.59163 0.59833 0.63708 Eigenvalues --- 0.64864 0.69101 1.20769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.95680337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.01550075D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00000 0.00000 2.95327 R22 2.77680 0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 0.00000 -0.00000 -0.00000 2.79901 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 -0.00000 -0.00000 2.73768 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 -0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 -0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 -0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 -0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 -0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95975 -0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 -0.00000 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2.18862 0.00000 0.00000 0.00000 0.00000 2.18862 A45 2.02806 -0.00000 0.00000 -0.00000 -0.00000 2.02805 A46 2.15008 0.00000 0.00000 0.00000 0.00000 2.15008 A47 1.93212 -0.00000 0.00000 -0.00000 -0.00000 1.93211 A48 1.93849 -0.00000 0.00000 -0.00000 -0.00000 1.93849 A49 1.98904 -0.00000 0.00000 0.00000 0.00000 1.98904 A50 2.19543 0.00000 0.00000 0.00000 0.00000 2.19543 A51 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A52 1.93426 -0.00000 0.00000 -0.00000 -0.00000 1.93426 A53 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A54 2.24818 0.00000 0.00000 0.00000 0.00000 2.24818 A55 1.99302 0.00000 0.00000 0.00000 0.00000 1.99302 A56 2.07723 -0.00000 0.00000 -0.00000 -0.00000 2.07723 A57 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A58 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A59 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A60 2.07396 -0.00000 0.00000 0.00000 0.00000 2.07396 A61 2.10898 -0.00000 0.00000 -0.00000 -0.00000 2.10898 A62 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A63 2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 A64 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A65 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A66 2.09291 0.00000 0.00000 -0.00000 -0.00000 2.09291 A67 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A68 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 -0.00000 0.00000 -0.00000 -0.00000 2.09607 A70 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A71 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A74 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A75 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A76 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A77 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.01023 -0.00000 0.00000 0.00000 0.00000 0.01023 D2 3.12739 -0.00000 0.00000 -0.00000 -0.00000 3.12739 D3 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D4 3.13821 0.00000 0.00000 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2.45232 -0.00000 0.00000 -0.00001 -0.00001 2.45231 D42 -0.07057 -0.00000 0.00000 -0.00000 -0.00000 -0.07057 D43 0.09847 0.00000 0.00000 0.00001 0.00001 0.09847 D44 2.66864 -0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35732 0.00000 0.00000 0.00000 0.00000 -2.35732 D46 0.21285 -0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86660 0.00000 0.00000 0.00002 0.00002 -2.86658 D48 0.28901 0.00000 0.00000 0.00001 0.00001 0.28902 D49 -0.27285 0.00000 0.00000 0.00001 0.00001 -0.27284 D50 2.88275 -0.00000 0.00000 0.00001 0.00001 2.88276 D51 2.30172 0.00000 0.00000 0.00002 0.00002 2.30174 D52 -0.82586 0.00000 0.00000 0.00001 0.00001 -0.82585 D53 0.05896 -0.00000 0.00000 -0.00002 -0.00002 0.05894 D54 3.05693 -0.00000 0.00000 -0.00002 -0.00002 3.05692 D55 -2.49214 -0.00000 0.00000 -0.00001 -0.00001 -2.49215 D56 0.50583 0.00000 0.00000 -0.00001 -0.00001 0.50582 D57 1.22439 -0.00000 0.00000 -0.00002 -0.00002 1.22437 D58 -2.06083 -0.00000 0.00000 -0.00002 -0.00002 -2.06085 D59 -0.20589 -0.00000 0.00000 -0.00001 -0.00001 -0.20589 D60 -2.56108 -0.00000 0.00000 -0.00001 -0.00001 -2.56108 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 -0.00000 -0.00000 -0.20196 D65 -0.02055 0.00000 0.00000 0.00000 0.00000 -0.02055 D66 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 0.00000 0.00000 -0.00000 -0.00000 -2.83982 D68 0.48939 0.00000 0.00000 -0.00000 -0.00000 0.48938 D69 0.49329 -0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46068 -0.00000 0.00000 -0.00000 -0.00000 -2.46069 D71 -0.26550 0.00000 0.00000 0.00000 0.00000 -0.26550 D72 2.67514 0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74838 -0.00000 0.00000 0.00001 0.00001 2.74839 D74 -0.24435 -0.00000 0.00000 0.00000 0.00000 -0.24435 D75 -0.10658 -0.00000 0.00000 -0.00002 -0.00002 -0.10659 D76 3.00918 -0.00000 0.00000 -0.00002 -0.00002 3.00916 D77 1.22915 -0.00000 0.00000 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0.00000 -0.00031 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D100 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D103 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.289167D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704769 5.287718 7.303579 2 9 0 -1.133226 7.890962 3.766089 3 9 0 3.822602 9.715664 3.919608 4 8 0 3.136756 5.682796 4.877090 5 1 0 3.383845 5.429995 3.961541 6 7 0 5.344245 7.383673 0.976052 7 7 0 4.519334 5.987255 2.532666 8 7 0 5.005888 7.108928 3.116853 9 7 0 2.010123 7.549708 8.469478 10 7 0 -0.422583 9.362516 15.450288 11 6 0 4.742456 6.202938 1.250438 12 6 0 5.487707 7.927068 2.170930 13 6 0 4.928920 7.269553 4.559371 14 6 0 3.522450 6.995627 5.054914 15 6 0 2.376010 8.048016 4.911730 16 6 0 1.037592 7.525824 4.551410 17 6 0 0.081577 8.356590 4.102317 18 6 0 0.274801 9.788481 4.207874 19 6 0 1.550894 10.215995 4.186936 20 6 0 2.585958 9.400618 4.372446 21 6 0 3.025127 7.624235 6.286463 22 6 0 2.275289 6.935008 7.356405 23 6 0 1.066955 5.490203 8.883083 24 6 0 1.322280 6.746505 9.352208 25 6 0 0.939913 7.292737 10.667435 26 6 0 0.257181 6.517374 11.611111 27 6 0 -0.095429 7.044535 12.840498 28 6 0 0.233021 8.368262 13.148872 29 6 0 0.915196 9.152634 12.215188 30 6 0 1.262824 8.615128 10.987751 31 6 0 -0.129848 8.918735 14.422300 32 1 0 4.461234 5.483679 0.494698 33 1 0 5.921471 8.890506 2.393968 34 1 0 0.833425 6.470129 4.665974 35 1 0 -0.580714 10.406730 4.473309 36 1 0 3.628607 8.430190 6.690208 37 1 0 0.550461 4.677672 9.371298 38 1 0 -0.004126 5.489112 11.389826 39 1 0 -0.624127 6.436034 13.564885 40 1 0 1.169510 10.178690 12.454613 41 1 0 1.791062 9.216226 10.258656 42 1 0 5.264835 8.271435 4.807251 43 1 0 5.590733 6.540312 5.033390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229238 0.000000 3 F 5.961811 5.283307 0.000000 4 O 2.845087 4.933869 4.201331 0.000000 5 H 3.742828 5.147668 4.308274 0.981423 0.000000 6 N 7.594499 7.071016 4.051925 4.794173 4.071016 7 N 5.583255 6.090719 4.038574 2.738711 1.908286 8 N 5.634081 6.222685 2.973156 2.936995 2.482607 9 N 2.563037 5.667359 5.355163 4.202370 5.167378 10 N 9.354062 11.797923 12.292392 11.747415 12.725758 11 C 6.834157 6.610716 4.506645 4.000179 3.129432 12 C 6.900788 6.810476 3.004916 4.229306 3.723963 13 C 4.674773 6.145328 2.759836 2.414663 2.475607 14 C 3.358186 4.913045 2.962703 1.379821 1.914649 15 C 3.713590 3.694847 2.420328 2.484793 2.961861 16 C 3.609526 2.337200 3.598730 2.812350 3.200836 17 C 4.722373 1.343727 3.984437 4.133227 4.414720 18 C 5.646687 2.403808 3.560238 5.049286 5.359407 19 C 5.833100 3.575946 2.341464 4.851924 5.129942 20 C 5.126791 4.059441 1.354107 3.792130 4.070788 21 C 2.870049 4.869838 3.257613 2.401662 3.216929 22 C 1.744089 5.042042 4.683780 2.908120 3.875443 23 C 1.715412 6.065317 7.077019 4.513219 5.439961 24 C 2.543862 6.208382 6.676875 4.944742 5.919674 25 C 3.990067 7.230792 7.727460 6.398916 7.376424 26 C 4.707695 8.084822 9.060933 7.371262 8.335127 27 C 6.081495 9.172696 10.102879 8.701564 9.672019 28 C 6.769286 9.493738 9.993993 9.168739 10.147322 29 C 6.299595 8.784937 8.808329 8.415627 9.384826 30 C 4.983984 7.643159 7.597519 7.032096 8.000715 31 C 8.199164 10.752578 11.250045 10.594954 11.573454 32 H 7.348290 6.913392 5.481565 4.582494 3.630792 33 H 7.407087 7.256069 2.722813 4.920359 4.568584 34 H 3.018990 2.587716 4.475013 2.443317 2.843017 35 H 6.279980 2.671052 4.491476 6.024797 6.383379 36 H 3.735306 5.613937 3.060442 3.328286 4.062844 37 H 2.445413 6.676706 8.112287 5.281770 6.153009 38 H 4.433767 8.072491 9.397433 7.233144 8.164634 39 H 6.778373 9.919294 11.115788 9.496809 10.454672 40 H 7.123290 9.275060 8.949838 9.027844 9.979261 41 H 4.916615 7.243011 6.675337 6.577026 7.518389 42 H 5.273357 6.493378 2.225700 3.351813 3.511001 43 H 4.671559 6.974376 3.801270 2.604182 2.692957 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203376 6.631978 6.149755 0.000000 10 N 15.705911 14.236569 13.662378 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436850 12 C 1.320452 2.198062 1.340252 7.204700 14.605937 13 C 3.609113 2.433019 1.453472 4.887413 12.313860 14 C 4.484042 2.893497 2.443257 3.775366 11.367904 15 C 4.974066 3.807955 3.319598 3.611060 10.982770 16 C 5.599165 4.308718 4.240181 4.037034 11.148592 17 C 6.198046 5.269843 5.174615 4.841740 11.403619 18 C 6.475109 5.938999 5.545586 5.117100 11.272075 19 C 5.720257 5.424988 4.768221 5.065584 11.466740 20 C 4.817853 4.332873 3.561520 4.532452 11.479170 21 C 5.799711 4.359283 3.772981 2.408598 9.944044 22 C 7.094272 5.403927 5.045812 1.298885 8.870302 23 C 9.187033 7.245258 7.168324 2.302650 7.767993 24 C 9.313548 7.569925 7.251205 1.377489 6.861097 25 C 10.645624 8.982817 8.577717 2.458129 5.386656 26 C 11.820879 10.043163 9.749491 3.742776 4.826613 27 C 13.056421 11.343071 10.980749 4.877946 3.505863 28 C 13.239017 11.693823 11.180679 5.071966 2.591308 29 C 12.209172 10.805585 10.182838 4.218836 3.507075 30 C 10.881572 9.433930 8.844784 2.834656 4.828397 31 C 14.598757 13.098545 12.548479 6.472233 1.157322 32 H 2.149742 2.100067 3.132696 8.594972 16.203911 33 H 2.148073 3.227087 2.129524 7.349027 14.523681 34 H 5.898947 4.286035 4.496364 4.125136 11.235875 35 H 7.514973 7.021990 6.627639 5.553771 11.027668 36 H 6.057243 4.903721 4.051111 2.561356 9.696410 37 H 10.039072 8.014602 8.054807 3.345516 7.736194 38 H 11.859221 9.957866 9.806432 4.102643 5.627230 39 H 13.964176 12.180576 11.887440 5.843176 3.487070 40 H 12.529880 11.279826 10.551540 4.847626 3.489265 41 H 10.106933 8.806852 8.110559 2.454879 5.645765 42 H 3.933512 3.308623 2.067830 4.952368 12.116576 43 H 4.151387 2.776218 2.082902 5.064223 12.354617 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612088 1.516165 0.000000 15 C 4.733862 4.148406 2.692120 1.562801 0.000000 16 C 5.135413 5.062727 3.899766 2.590202 1.481175 17 C 5.873264 5.756821 4.988716 3.820899 2.452508 18 C 6.446898 5.898169 5.303713 4.366319 2.817750 19 C 5.908784 4.980157 4.497920 3.874428 2.430284 20 C 4.962115 3.929144 3.172672 2.669600 1.471204 21 C 5.507346 4.805582 2.594817 1.469419 1.578237 22 C 6.626136 6.180045 3.870022 2.618386 2.688003 23 C 8.501445 8.398473 6.064268 4.790682 4.901803 24 C 8.810888 8.385420 6.021023 4.834206 4.745747 25 C 10.214051 9.657920 7.295284 6.185319 5.980047 26 C 11.294251 10.884055 8.492229 7.339920 7.191244 27 C 12.587411 12.074351 9.688745 8.585264 8.365425 28 C 12.907222 12.178735 9.850794 8.844016 8.517362 29 C 11.982253 11.103918 8.846893 7.919594 7.529585 30 C 10.617993 9.800990 7.521629 6.551889 6.203130 31 C 14.304296 13.514304 11.206619 10.236482 9.873622 32 H 1.080538 3.135850 4.464263 4.895189 5.516716 33 H 3.149723 1.079865 2.881252 4.052962 4.429358 34 H 5.197865 5.478162 4.174149 2.767359 2.220290 35 H 7.509655 6.948051 6.340769 5.367480 3.807620 36 H 5.982676 4.912561 2.752882 2.177941 2.208628 37 H 9.265400 9.315593 7.003099 5.730341 5.880441 38 H 11.218145 11.004176 8.611621 7.405230 7.360622 39 H 13.435035 13.015372 10.612746 9.482977 9.299268 40 H 12.413948 11.378522 9.215806 8.391886 7.930353 41 H 9.946791 8.985457 6.790990 5.916730 5.504225 42 H 4.147588 2.668042 1.085381 2.173690 2.899334 43 H 3.891546 3.182356 1.092924 2.117916 3.552804 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412361 1.448720 0.000000 19 C 2.762850 2.371380 1.345965 0.000000 20 C 2.438098 2.726700 2.349249 1.330643 0.000000 21 C 2.640150 3.737824 4.070478 3.646724 2.647993 22 C 3.122331 4.174010 4.696542 4.618999 3.883266 23 C 4.786231 5.660642 6.400022 6.679903 6.159916 24 C 4.871965 5.629660 6.067537 6.226528 5.782666 25 C 6.121244 6.705916 6.956798 7.135517 6.839555 26 C 7.173938 7.732758 8.093724 8.394752 8.132316 27 C 8.379997 8.837909 9.065788 9.362300 9.189606 28 C 8.676024 9.047830 9.053188 9.244847 9.144819 29 C 7.835495 8.194345 8.058008 8.123280 8.022564 30 C 6.531753 6.990808 6.951236 6.992628 6.791902 31 C 10.036812 10.337445 10.259372 10.453251 10.421487 32 H 5.687583 6.360026 7.060115 6.670646 5.822028 33 H 5.510824 6.108018 5.998458 4.906485 3.911552 34 H 1.081342 2.107539 3.396082 3.843923 3.427141 35 H 3.305243 2.186170 1.088390 2.159200 3.324191 36 H 3.479324 4.391358 4.388047 3.711113 2.720454 37 H 5.619661 6.443326 7.270303 7.651895 7.172028 38 H 7.210915 7.831830 8.375130 8.754606 8.441091 39 H 9.229934 9.681258 9.980011 10.342376 10.178130 40 H 8.337609 8.617685 8.304304 8.276552 8.242156 41 H 5.999820 6.446847 6.264063 6.158165 5.942502 42 H 4.300113 5.231668 5.249869 4.237860 2.939471 43 H 4.683442 5.875080 6.284204 5.526973 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025385 2.507903 1.399226 27 C 7.282121 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953721 3.761892 2.419786 30 C 5.117586 4.127296 3.772685 2.484007 1.398425 31 C 8.821647 7.723130 6.623451 5.703780 4.229335 32 H 6.339474 7.346273 9.049098 9.481732 10.915905 33 H 5.014356 6.460990 8.788458 8.611992 9.788720 34 H 2.959983 3.087637 4.335758 4.719761 6.058511 35 H 4.902234 5.340585 6.806847 6.389232 7.097637 36 H 1.084787 2.123878 4.473733 3.903868 4.933681 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725982 2.737202 2.160120 39 H 8.228262 6.870285 5.066915 4.650972 3.402260 40 H 6.929259 6.142959 5.894766 4.629056 3.402270 41 H 4.453726 3.723103 4.037299 2.672252 2.142747 42 H 2.761019 4.149892 6.478414 6.206914 7.348779 43 H 3.054082 4.067474 6.032199 6.075722 7.344299 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929678 13.252103 13.650155 12.783016 11.407891 33 H 11.075723 12.195928 12.177814 11.026688 9.779158 34 H 6.969162 8.247154 8.713377 8.012063 6.689564 35 H 8.171742 9.030487 8.948905 7.984184 7.003315 36 H 6.264237 7.322195 7.297135 6.197574 4.909176 37 H 2.913294 4.249066 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628200 9.735028 9.742236 8.635589 7.371078 43 H 8.468395 9.671484 9.894822 8.958967 7.647880 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464770 4.164851 0.000000 34 H 10.104923 5.615481 6.075232 0.000000 35 H 10.069749 8.092406 6.992925 4.187330 0.000000 36 H 8.611034 6.910828 4.891502 3.968930 5.151673 37 H 6.630389 9.733336 9.761088 5.043119 7.621808 38 H 4.579740 11.774688 11.296354 6.846464 8.506093 39 H 2.672691 14.056944 13.177961 9.017551 9.920940 40 H 2.673502 13.263414 11.200764 8.633034 8.174136 41 H 4.595033 10.788726 8.889302 6.303666 6.364972 42 H 11.044038 5.197641 2.576500 4.785609 6.232290 43 H 11.248714 4.794994 3.549556 4.771991 7.304084 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628204 2.245096 0.000000 39 H 8.326079 4.696559 2.451927 0.000000 40 H 6.506364 6.336502 4.950084 4.296197 0.000000 41 H 4.090018 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481375 8.878826 10.711896 8.882086 43 H 3.188514 6.905882 8.532979 10.555650 9.373342 41 42 43 41 H 0.000000 42 H 6.532806 0.000000 43 H 6.992955 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193382 0.0637134 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8023453047 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000010 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2079 298. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2787 1408. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001056 0.000000136 -0.000000398 2 9 0.000000472 0.000001896 -0.000000406 3 9 0.000001498 -0.000000187 0.000000400 4 8 -0.000000521 -0.000000093 -0.000000185 5 1 -0.000000557 -0.000000104 -0.000000197 6 7 0.000000684 -0.000000506 0.000000354 7 7 -0.000000119 -0.000000324 0.000000007 8 7 0.000000181 -0.000000642 0.000000356 9 7 -0.000000271 -0.000000166 -0.000000074 10 7 -0.000000366 -0.000000225 -0.000000162 11 6 0.000000124 -0.000000326 0.000000180 12 6 0.000000881 -0.000000742 0.000000521 13 6 0.000000191 -0.000000915 0.000000423 14 6 -0.000000092 -0.000000202 0.000000107 15 6 0.000000523 -0.000000014 -0.000000005 16 6 0.000000217 0.000000933 -0.000000163 17 6 0.000000938 0.000001426 -0.000000052 18 6 0.000001368 0.000001239 0.000000144 19 6 0.000001232 0.000000764 0.000000302 20 6 0.000001026 0.000000099 0.000000454 21 6 0.000000100 -0.000000290 0.000000103 22 6 -0.000000290 -0.000000092 -0.000000098 23 6 -0.000001178 0.000000191 -0.000000496 24 6 -0.000000684 -0.000000039 -0.000000218 25 6 -0.000000632 -0.000000037 -0.000000201 26 6 -0.000001090 0.000000102 -0.000000436 27 6 -0.000001044 0.000000080 -0.000000381 28 6 -0.000000496 -0.000000169 -0.000000174 29 6 -0.000000009 -0.000000241 0.000000064 30 6 -0.000000095 -0.000000240 0.000000024 31 6 -0.000000460 -0.000000069 0.000000062 32 1 -0.000000065 0.000000002 -0.000000023 33 1 0.000001177 -0.000000913 0.000000713 34 1 -0.000000159 0.000000957 -0.000000372 35 1 0.000001639 0.000001541 0.000000060 36 1 0.000000407 -0.000000595 0.000000318 37 1 -0.000001617 0.000000318 -0.000000664 38 1 -0.000001522 0.000000249 -0.000000618 39 1 -0.000001409 0.000000192 -0.000000556 40 1 0.000000393 -0.000000416 0.000000265 41 1 0.000000273 -0.000000350 0.000000202 42 1 0.000000563 -0.000001030 0.000000523 43 1 -0.000000152 -0.000001196 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000049 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 88 104 106 145 DE= -5.46D-12 DEPred=-8.29D-12 R= 6.58D-01 Trust test= 6.58D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00054 0.00174 0.00300 0.00467 0.00764 Eigenvalues --- 0.01084 0.01311 0.01550 0.01648 0.01831 Eigenvalues --- 0.01898 0.01998 0.02017 0.02039 0.02081 Eigenvalues --- 0.02119 0.02168 0.02175 0.02202 0.02218 Eigenvalues --- 0.02234 0.02254 0.02275 0.02331 0.02414 Eigenvalues --- 0.02494 0.02532 0.02592 0.02607 0.02742 Eigenvalues --- 0.03366 0.03573 0.03883 0.04887 0.05577 Eigenvalues --- 0.05802 0.05970 0.06496 0.06743 0.07537 Eigenvalues --- 0.08037 0.08593 0.09204 0.10057 0.11817 Eigenvalues --- 0.13022 0.13581 0.15236 0.15734 0.15863 Eigenvalues --- 0.15899 0.15966 0.16000 0.16020 0.16099 Eigenvalues --- 0.16355 0.17703 0.19605 0.20748 0.21082 Eigenvalues --- 0.21991 0.22309 0.22543 0.23006 0.23524 Eigenvalues --- 0.24022 0.24156 0.24411 0.24902 0.24979 Eigenvalues --- 0.25249 0.25907 0.26105 0.27288 0.28593 Eigenvalues --- 0.28788 0.29807 0.31194 0.31692 0.32431 Eigenvalues --- 0.33177 0.33832 0.34441 0.34647 0.35031 Eigenvalues --- 0.35237 0.35273 0.35382 0.35459 0.35475 Eigenvalues --- 0.35516 0.35606 0.35674 0.35889 0.35982 Eigenvalues --- 0.36073 0.36254 0.36570 0.39938 0.42325 Eigenvalues --- 0.42741 0.43332 0.44912 0.46278 0.46407 Eigenvalues --- 0.47007 0.48334 0.48569 0.48959 0.49743 Eigenvalues --- 0.50965 0.51743 0.51807 0.53404 0.54432 Eigenvalues --- 0.55521 0.55887 0.59200 0.59850 0.63638 Eigenvalues --- 0.64831 0.68976 1.20140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.27432641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.36878701D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 0.00000 0.00000 2.74667 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95327 0.00000 0.00000 -0.00001 -0.00001 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79901 -0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73768 -0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28107 0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 -0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 -0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 0.00000 0.00000 0.00000 2.00849 A23 2.00472 -0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 0.00000 0.00000 -0.00000 -0.00000 2.12809 A25 2.10668 0.00000 0.00000 -0.00001 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2.10098 A63 2.07323 -0.00000 0.00000 0.00000 0.00000 2.07323 A64 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A65 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A66 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 0.00000 0.00000 -0.00000 -0.00000 2.09607 A70 2.09108 -0.00000 0.00000 0.00000 0.00000 2.09108 A71 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A74 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A75 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A76 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14121 A77 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.01023 0.00000 0.00000 -0.00000 -0.00000 0.01023 D2 3.12739 0.00000 0.00000 0.00000 0.00000 3.12739 D3 -0.00897 -0.00000 0.00000 0.00000 0.00000 -0.00897 D4 3.13821 -0.00000 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2.45231 0.00000 0.00000 0.00002 0.00002 2.45233 D42 -0.07057 0.00000 0.00000 0.00000 0.00000 -0.07057 D43 0.09847 -0.00000 0.00000 -0.00001 -0.00001 0.09846 D44 2.66864 0.00000 0.00000 -0.00001 -0.00001 2.66863 D45 -2.35732 -0.00000 0.00000 -0.00001 -0.00001 -2.35732 D46 0.21285 0.00000 0.00000 -0.00000 -0.00000 0.21285 D47 -2.86658 -0.00000 0.00000 -0.00004 -0.00004 -2.86662 D48 0.28902 -0.00000 0.00000 -0.00004 -0.00004 0.28898 D49 -0.27284 -0.00000 0.00000 -0.00003 -0.00003 -0.27287 D50 2.88276 0.00000 0.00000 -0.00002 -0.00002 2.88274 D51 2.30174 -0.00000 0.00000 -0.00005 -0.00005 2.30169 D52 -0.82585 -0.00000 0.00000 -0.00004 -0.00004 -0.82589 D53 0.05894 0.00000 0.00000 0.00006 0.00006 0.05900 D54 3.05692 0.00000 0.00000 0.00004 0.00004 3.05696 D55 -2.49215 0.00000 0.00000 0.00004 0.00004 -2.49211 D56 0.50582 0.00000 0.00000 0.00003 0.00003 0.50585 D57 1.22437 0.00000 0.00000 0.00006 0.00006 1.22443 D58 -2.06085 0.00000 0.00000 0.00005 0.00005 -2.06080 D59 -0.20589 0.00000 0.00000 0.00002 0.00002 -0.20587 D60 -2.56108 0.00000 0.00000 0.00002 0.00002 -2.56107 D61 2.31623 -0.00000 0.00000 -0.00000 -0.00000 2.31623 D62 -0.03896 -0.00000 0.00000 -0.00001 -0.00001 -0.03897 D63 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 0.00000 0.00000 0.00001 0.00001 -0.20195 D65 -0.02055 -0.00000 0.00000 0.00000 0.00000 -0.02055 D66 2.92548 -0.00000 0.00000 0.00001 0.00001 2.92548 D67 -2.83982 0.00000 0.00000 0.00001 0.00001 -2.83982 D68 0.48938 -0.00000 0.00000 0.00001 0.00001 0.48940 D69 0.49329 0.00000 0.00000 0.00000 0.00000 0.49330 D70 -2.46069 0.00000 0.00000 0.00001 0.00001 -2.46068 D71 -0.26550 -0.00000 0.00000 -0.00000 -0.00000 -0.26551 D72 2.67514 -0.00000 0.00000 -0.00001 -0.00001 2.67513 D73 2.74839 0.00000 0.00000 -0.00003 -0.00003 2.74836 D74 -0.24435 0.00000 0.00000 -0.00001 -0.00001 -0.24436 D75 -0.10659 0.00000 0.00000 0.00001 0.00001 -0.10658 D76 3.00916 0.00000 0.00000 0.00001 0.00001 3.00917 D77 1.22914 -0.00000 0.00000 -0.00000 -0.00000 1.22914 D78 -1.93829 0.00000 0.00000 0.00000 0.00000 -1.93829 D79 -2.70130 -0.00000 0.00000 0.00000 0.00000 -2.70129 D80 0.41445 0.00000 0.00000 0.00000 0.00000 0.41446 D81 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D82 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13551 D83 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14137 D84 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D85 -3.12569 -0.00000 0.00000 0.00002 0.00002 -3.12567 D86 0.01595 -0.00000 0.00000 0.00002 0.00002 0.01598 D87 0.01625 -0.00000 0.00000 0.00002 0.00002 0.01627 D88 -3.12529 0.00000 0.00000 0.00003 0.00003 -3.12527 D89 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D90 0.00182 0.00000 0.00000 0.00000 0.00000 0.00183 D91 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D92 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D93 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D94 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D95 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D100 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D103 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.095933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704781 5.287717 7.303573 2 9 0 -1.133254 7.890994 3.766187 3 9 0 3.822580 9.715650 3.919533 4 8 0 3.136762 5.682792 4.877086 5 1 0 3.383837 5.429994 3.961532 6 7 0 5.344285 7.383643 0.976041 7 7 0 4.519318 5.987256 2.532654 8 7 0 5.005891 7.108921 3.116840 9 7 0 2.010132 7.549707 8.469471 10 7 0 -0.422623 9.362523 15.450264 11 6 0 4.742463 6.202925 1.250426 12 6 0 5.487745 7.927042 2.170918 13 6 0 4.928922 7.269555 4.559357 14 6 0 3.522455 6.995625 5.054904 15 6 0 2.376019 8.048011 4.911725 16 6 0 1.037588 7.525829 4.551429 17 6 0 0.081561 8.356608 4.102388 18 6 0 0.274795 9.788498 4.207969 19 6 0 1.550890 10.215998 4.186989 20 6 0 2.585960 9.400616 4.372441 21 6 0 3.025140 7.624233 6.286457 22 6 0 2.275302 6.935007 7.356399 23 6 0 1.066963 5.490202 8.883074 24 6 0 1.322286 6.746504 9.352200 25 6 0 0.939913 7.292738 10.667424 26 6 0 0.257200 6.517367 11.611107 27 6 0 -0.095420 7.044529 12.840491 28 6 0 0.233002 8.368266 13.148854 29 6 0 0.915160 9.152645 12.215164 30 6 0 1.262797 8.615138 10.987731 31 6 0 -0.129878 8.918741 14.422279 32 1 0 4.461233 5.483669 0.494687 33 1 0 5.921529 8.890470 2.393955 34 1 0 0.833424 6.470132 4.665973 35 1 0 -0.580704 10.406748 4.473455 36 1 0 3.628623 8.430187 6.690201 37 1 0 0.550464 4.677673 9.371287 38 1 0 -0.004083 5.489097 11.389831 39 1 0 -0.624104 6.436023 13.564883 40 1 0 1.169453 10.178709 12.454581 41 1 0 1.791022 9.216242 10.258631 42 1 0 5.264827 8.271444 4.807226 43 1 0 5.590744 6.540326 5.033383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229205 0.000000 3 F 5.961828 5.283293 0.000000 4 O 2.845082 4.933893 4.201333 0.000000 5 H 3.742821 5.147698 4.308261 0.981424 0.000000 6 N 7.594508 7.071127 4.051911 4.794184 4.071027 7 N 5.583246 6.090763 4.038540 2.738708 1.908285 8 N 5.634079 6.222732 2.973143 2.936997 2.482611 9 N 2.563037 5.667296 5.355205 4.202369 5.167376 10 N 9.354061 11.797798 12.292444 11.747414 12.725757 11 C 6.834157 6.610800 4.506612 4.000184 3.129437 12 C 6.900797 6.810567 3.004921 4.229317 3.723973 13 C 4.674772 6.145347 2.759845 2.414665 2.475615 14 C 3.358184 4.913054 2.962715 1.379822 1.914648 15 C 3.713586 3.694849 2.420332 2.484792 2.961854 16 C 3.609513 2.337200 3.598721 2.812361 3.200842 17 C 4.722343 1.343727 3.984427 4.133245 4.414741 18 C 5.646650 2.403809 3.560236 5.049297 5.359425 19 C 5.833072 3.575941 2.341465 4.851926 5.129948 20 C 5.126788 4.059440 1.354106 3.792133 4.070786 21 C 2.870049 4.869822 3.257647 2.401663 3.216929 22 C 1.744090 5.042002 4.683812 2.908118 3.875440 23 C 1.715412 6.065253 7.077046 4.513214 5.439955 24 C 2.543862 6.208307 6.676913 4.944740 5.919670 25 C 3.990067 7.230699 7.727504 6.398914 7.376421 26 C 4.707694 8.084738 9.060975 7.371258 8.335121 27 C 6.081494 9.172600 10.102925 8.701560 9.672014 28 C 6.769286 9.493624 9.994042 9.168738 10.147320 29 C 6.299595 8.784815 8.808380 8.415628 9.384825 30 C 4.983984 7.643045 7.597567 7.032096 8.000714 31 C 8.199164 10.752457 11.250097 10.594953 11.573452 32 H 7.348289 6.913480 5.481525 4.582498 3.630795 33 H 7.407101 7.256166 2.722847 4.920373 4.568597 34 H 3.018990 2.587719 4.474999 2.443326 2.843014 35 H 6.279926 2.671059 4.491476 6.024801 6.383394 36 H 3.735306 5.613917 3.060496 3.328287 4.062846 37 H 2.445413 6.676637 8.112310 5.281765 6.153003 38 H 4.433766 8.072427 9.397470 7.233137 8.164627 39 H 6.778371 9.919204 11.115832 9.496804 10.454666 40 H 7.123290 9.274928 8.949891 9.027846 9.979262 41 H 4.916616 7.242893 6.675388 6.577029 7.518390 42 H 5.273357 6.493377 2.225714 3.351814 3.511006 43 H 4.671563 6.974399 3.801282 2.604193 2.692980 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355049 0.000000 9 N 8.203393 6.631973 6.149758 0.000000 10 N 15.705932 14.236567 13.662387 7.611574 0.000000 11 C 1.353356 1.319247 2.091344 7.835437 15.436857 12 C 1.320452 2.198061 1.340251 7.204717 14.605960 13 C 3.609113 2.433021 1.453473 4.887414 12.313870 14 C 4.484055 2.893491 2.443258 3.775367 11.367909 15 C 4.974092 3.807942 3.319597 3.611058 10.982765 16 C 5.599219 4.308724 4.240199 4.037013 11.148554 17 C 6.198143 5.269875 5.174655 4.841684 11.403524 18 C 6.475215 5.939032 5.545626 5.117029 11.271958 19 C 5.720338 5.425002 4.768247 5.065537 11.466670 20 C 4.817891 4.332865 3.561526 4.532450 11.479163 21 C 5.799727 4.359278 3.772982 2.408598 9.944047 22 C 7.094286 5.403920 5.045812 1.298885 8.870303 23 C 9.187044 7.245251 7.168324 2.302650 7.767993 24 C 9.313563 7.569919 7.251207 1.377489 6.861097 25 C 10.645641 8.982812 8.577721 2.458129 5.386656 26 C 11.820893 10.043156 9.749491 3.742776 4.826613 27 C 13.056437 11.343065 10.980751 4.877946 3.505863 28 C 13.239036 11.693820 11.180686 5.071967 2.591308 29 C 12.209193 10.805584 10.182848 4.218837 3.507076 30 C 10.881592 9.433929 8.844793 2.834657 4.828398 31 C 14.598778 13.098543 12.548488 6.472235 1.157321 32 H 2.149741 2.100067 3.132696 8.594975 16.203914 33 H 2.148073 3.227087 2.129525 7.349052 14.523715 34 H 5.898980 4.286027 4.496370 4.125133 11.235858 35 H 7.515088 7.022025 6.627677 5.553671 11.027498 36 H 6.057258 4.903718 4.051114 2.561359 9.696418 37 H 10.039081 8.014594 8.054806 3.345517 7.736193 38 H 11.859231 9.957857 9.806429 4.102642 5.627230 39 H 13.964190 12.180569 11.887440 5.843176 3.487070 40 H 12.529904 11.279828 10.551553 4.847627 3.489266 41 H 10.106957 8.806854 8.110571 2.454881 5.645766 42 H 3.933508 3.308622 2.067828 4.952371 12.116591 43 H 4.151379 2.776236 2.082905 5.064221 12.354626 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481593 2.539530 0.000000 14 C 4.073186 3.612102 1.516165 0.000000 15 C 4.733868 4.148433 2.692113 1.562796 0.000000 16 C 5.135445 5.062776 3.899772 2.590206 1.481177 17 C 5.873334 5.756903 4.988729 3.820905 2.452509 18 C 6.446972 5.898258 5.303720 4.366318 2.817750 19 C 5.908832 4.980230 4.497920 3.874422 2.430277 20 C 4.962128 3.929184 3.172670 2.669600 1.471205 21 C 5.507352 4.805599 2.594814 1.469420 1.578238 22 C 6.626140 6.180059 3.870022 2.618386 2.688001 23 C 8.501446 8.398485 6.064269 4.790681 4.901799 24 C 8.810892 8.385435 6.021025 4.834206 4.745744 25 C 10.214056 9.657937 7.295288 6.185320 5.980043 26 C 11.294254 10.884069 8.492229 7.339920 7.191244 27 C 12.587414 12.074367 9.688747 8.585265 8.365423 28 C 12.907228 12.178755 9.850802 8.844019 8.517358 29 C 11.982261 11.103941 8.846903 7.919599 7.529578 30 C 10.618001 9.801012 7.521639 6.551893 6.203123 31 C 14.304303 13.514326 11.206628 10.236486 9.873618 32 H 1.080538 3.135849 4.464265 4.895191 5.516719 33 H 3.149723 1.079865 2.881250 4.052980 4.429396 34 H 5.197878 5.478192 4.174152 2.767362 2.220292 35 H 7.509736 6.948143 6.340767 5.367471 3.807615 36 H 5.982682 4.912577 2.752879 2.177944 2.208632 37 H 9.265399 9.315603 7.003101 5.730340 5.880436 38 H 11.218145 11.004186 8.611617 7.405228 7.360624 39 H 13.435037 13.015386 10.612746 9.482977 9.299268 40 H 12.413957 11.378549 9.215820 8.391893 7.930344 41 H 9.946800 8.985483 6.791004 5.916737 5.504216 42 H 4.147585 2.668038 1.085381 2.173688 2.899319 43 H 3.891553 3.182341 1.092924 2.117919 3.552797 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412362 1.448722 0.000000 19 C 2.762844 2.371375 1.345963 0.000000 20 C 2.438097 2.726701 2.349252 1.330642 0.000000 21 C 2.640146 3.737806 4.070449 3.646700 2.647995 22 C 3.122317 4.173971 4.696493 4.618964 3.883265 23 C 4.786209 5.660589 6.399960 6.679861 6.159911 24 C 4.871940 5.629597 6.067460 6.226479 5.782662 25 C 6.121215 6.705841 6.956707 7.135460 6.839550 26 C 7.173916 7.732692 8.093644 8.394703 8.132315 27 C 8.379970 8.837834 9.065697 9.362245 9.189603 28 C 8.675989 9.047742 9.053079 9.244781 9.144812 29 C 7.835455 8.194248 8.057888 8.123205 8.022554 30 C 6.531715 6.990716 6.951122 6.992555 6.791892 31 C 10.036776 10.337353 10.259258 10.453182 10.421480 32 H 5.687611 6.360095 7.060190 6.670692 5.822036 33 H 5.510882 6.108108 5.998559 4.906575 3.911608 34 H 1.081342 2.107539 3.396085 3.843917 3.427139 35 H 3.305244 2.186174 1.088390 2.159199 3.324193 36 H 3.479321 4.391338 4.388012 3.711087 2.720459 37 H 5.619637 6.443271 7.270240 7.651852 7.172022 38 H 7.210902 7.831780 8.375068 8.754568 8.441094 39 H 9.229911 9.681189 9.979927 10.342326 10.178129 40 H 8.337564 8.617581 8.304173 8.276470 8.242143 41 H 5.999776 6.446748 6.263939 6.158085 5.942487 42 H 4.300107 5.231663 5.249855 4.237842 2.939455 43 H 4.683452 5.875094 6.284206 5.526967 4.200813 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445946 6.306961 5.213024 4.269806 2.795349 29 C 6.475926 5.511398 4.953721 3.761892 2.419786 30 C 5.117589 4.127297 3.772685 2.484007 1.398425 31 C 8.821649 7.723132 6.623451 5.703780 4.229335 32 H 6.339478 7.346275 9.049097 9.481733 10.915906 33 H 5.014379 6.461011 8.788476 8.612014 9.788746 34 H 2.959989 3.087638 4.335752 4.719755 6.058502 35 H 4.902190 5.340516 6.806759 6.389124 7.097506 36 H 1.084787 2.123879 4.473735 3.903871 4.933686 37 H 4.931776 3.482872 1.079503 2.208198 2.944522 38 H 6.307093 4.853331 2.725980 2.737201 2.160120 39 H 8.228262 6.870285 5.066914 4.650972 3.402260 40 H 6.929262 6.142961 5.894765 4.629056 3.402270 41 H 4.453729 3.723105 4.037300 2.672253 2.142747 42 H 2.761015 4.149892 6.478418 6.206919 7.348787 43 H 3.054075 4.067472 6.032204 6.075723 7.344302 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929678 13.252103 13.650157 12.783020 11.407894 33 H 11.075745 12.195953 12.177844 11.026723 9.779191 34 H 6.969158 8.247146 8.713363 8.012044 6.689547 35 H 8.171624 9.030354 8.948747 7.984012 7.003153 36 H 6.264239 7.322199 7.297141 6.197583 4.909185 37 H 2.913293 4.249064 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866608 40 H 3.866403 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628204 9.735034 9.742248 8.635604 7.371092 43 H 8.468393 9.671484 9.894829 8.958977 7.647890 31 32 33 34 35 31 C 0.000000 32 H 15.061735 0.000000 33 H 13.464803 4.164851 0.000000 34 H 10.104908 5.615490 6.075271 0.000000 35 H 10.069584 8.092492 6.993029 4.187334 0.000000 36 H 8.611042 6.910833 4.891525 3.968936 5.151620 37 H 6.630389 9.733333 9.761104 5.043110 7.621719 38 H 4.579741 11.774686 11.296371 6.846467 8.506000 39 H 2.672691 14.056943 13.177984 9.017547 9.920816 40 H 2.673503 13.263419 11.200803 8.633011 8.173948 41 H 4.595034 10.788731 8.889339 6.303645 6.364798 42 H 11.044052 5.197639 2.576496 4.785604 6.232267 43 H 11.248722 4.795006 3.549532 4.772003 7.304074 36 37 38 39 40 36 H 0.000000 37 H 5.544785 0.000000 38 H 6.628203 2.245095 0.000000 39 H 8.326081 4.696557 2.451927 0.000000 40 H 6.506375 6.336501 4.950084 4.296198 0.000000 41 H 4.090030 4.788003 4.288779 4.949116 2.476870 42 H 2.499591 7.481380 8.878826 10.711901 8.882104 43 H 3.188501 6.905889 8.532971 10.555648 9.373357 41 42 43 41 H 0.000000 42 H 6.532823 0.000000 43 H 6.992970 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029604328 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000007 -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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 415. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1684 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 415. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3318 323. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001064 0.000000006 -0.000000353 2 9 0.000000672 0.000001961 -0.000000311 3 9 0.000001622 -0.000000158 0.000000534 4 8 -0.000000568 0.000000004 -0.000000675 5 1 -0.000000518 -0.000000018 0.000000101 6 7 0.000000624 -0.000000386 0.000000575 7 7 -0.000000235 -0.000000533 0.000000109 8 7 0.000000739 -0.000000677 0.000000622 9 7 -0.000000270 -0.000000045 0.000000037 10 7 -0.000000605 0.000000235 0.000000840 11 6 0.000000184 -0.000000324 0.000000053 12 6 0.000000577 -0.000000513 0.000000100 13 6 0.000000021 -0.000000713 0.000000106 14 6 0.000000166 -0.000000368 0.000000255 15 6 0.000000191 0.000000263 0.000000283 16 6 0.000000371 0.000000919 -0.000000243 17 6 0.000000609 0.000001272 -0.000000379 18 6 0.000001256 0.000001180 0.000000247 19 6 0.000001573 0.000001039 0.000000098 20 6 0.000000831 -0.000000195 0.000000574 21 6 0.000000190 -0.000000295 -0.000000073 22 6 -0.000000386 -0.000000183 -0.000000045 23 6 -0.000001175 0.000000174 -0.000000609 24 6 -0.000000647 0.000000018 -0.000000217 25 6 -0.000000594 -0.000000040 -0.000000232 26 6 -0.000001165 0.000000097 -0.000000481 27 6 -0.000001082 0.000000139 -0.000000232 28 6 -0.000000481 -0.000000039 -0.000000105 29 6 -0.000000053 -0.000000227 0.000000177 30 6 -0.000000035 -0.000000266 0.000000095 31 6 -0.000000156 -0.000000703 -0.000001205 32 1 -0.000000070 -0.000000065 0.000000031 33 1 0.000001226 -0.000001008 0.000000808 34 1 -0.000000226 0.000000922 -0.000000260 35 1 0.000001581 0.000001491 -0.000000014 36 1 0.000000393 -0.000000618 0.000000371 37 1 -0.000001560 0.000000353 -0.000000661 38 1 -0.000001539 0.000000310 -0.000000611 39 1 -0.000001361 0.000000222 -0.000000578 40 1 0.000000382 -0.000000470 0.000000257 41 1 0.000000255 -0.000000370 0.000000180 42 1 0.000000667 -0.000001084 0.000000596 43 1 -0.000000338 -0.000001308 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 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 0.000001032 RMS 0.000000105 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 73 88 104 106 146 DE= 1.82D-12 DEPred=-2.10D-11 R=-8.68D-02 Trust test=-8.68D-02 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00067 0.00230 0.00311 0.00468 0.00749 Eigenvalues --- 0.01114 0.01296 0.01554 0.01645 0.01832 Eigenvalues --- 0.01898 0.02000 0.02020 0.02038 0.02083 Eigenvalues --- 0.02119 0.02168 0.02173 0.02201 0.02219 Eigenvalues --- 0.02234 0.02260 0.02277 0.02329 0.02401 Eigenvalues --- 0.02484 0.02533 0.02590 0.02608 0.02744 Eigenvalues --- 0.03408 0.03596 0.03879 0.04885 0.05580 Eigenvalues --- 0.05799 0.05942 0.06496 0.06741 0.07548 Eigenvalues --- 0.08019 0.08599 0.09230 0.10132 0.11802 Eigenvalues --- 0.12977 0.13357 0.15260 0.15738 0.15862 Eigenvalues --- 0.15901 0.15968 0.16000 0.16020 0.16093 Eigenvalues --- 0.16365 0.17711 0.19597 0.20555 0.21136 Eigenvalues --- 0.21984 0.22312 0.22473 0.23015 0.23467 Eigenvalues --- 0.24024 0.24158 0.24410 0.24904 0.24966 Eigenvalues --- 0.25271 0.25895 0.26078 0.26842 0.28570 Eigenvalues --- 0.28844 0.29809 0.31089 0.31690 0.32444 Eigenvalues --- 0.33177 0.33854 0.34445 0.34605 0.35040 Eigenvalues --- 0.35241 0.35268 0.35382 0.35448 0.35474 Eigenvalues --- 0.35513 0.35604 0.35663 0.35888 0.35992 Eigenvalues --- 0.36073 0.36234 0.36585 0.40048 0.42343 Eigenvalues --- 0.42736 0.43276 0.44902 0.46270 0.46404 Eigenvalues --- 0.47010 0.48325 0.48588 0.48940 0.49677 Eigenvalues --- 0.50958 0.51688 0.51796 0.53442 0.54177 Eigenvalues --- 0.55550 0.55968 0.59204 0.59773 0.63653 Eigenvalues --- 0.64703 0.68891 1.21214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-9.80963179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.74781499D-04 Quartic linear search produced a step of -0.42189. Iteration 1 RMS(Cart)= 0.00004304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 -0.00000 -0.00000 2.60749 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 0.00000 2.53271 R12 2.74667 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00000 0.00001 2.95326 R22 2.77680 0.00000 -0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 -0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 -0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 -0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 0.00000 0.00000 -0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 -0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 -0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 -0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 -0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 0.00000 -0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 -0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 -0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 -0.00000 0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 -0.00000 -0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28106 A8 1.95535 -0.00000 -0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 -0.00000 -0.00000 2.15876 A11 2.12579 -0.00000 -0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 -0.00000 0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 -0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 -0.00000 -0.00000 -0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95975 A19 1.87489 0.00000 -0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 -0.00000 -0.00000 0.00000 -0.00000 1.97043 A22 2.00849 -0.00000 -0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12809 0.00000 0.00000 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0.00000 3.14124 D94 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D99 3.13993 0.00000 0.00000 0.00001 0.00001 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.961830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704811 5.287709 7.303587 2 9 0 -1.133248 7.890954 3.766177 3 9 0 3.822575 9.715660 3.919562 4 8 0 3.136775 5.682794 4.877089 5 1 0 3.383858 5.429994 3.961538 6 7 0 5.344247 7.383665 0.976034 7 7 0 4.519333 5.987257 2.532657 8 7 0 5.005888 7.108933 3.116837 9 7 0 2.010136 7.549709 8.469474 10 7 0 -0.422626 9.362529 15.450262 11 6 0 4.742456 6.202932 1.250427 12 6 0 5.487710 7.927067 2.170910 13 6 0 4.928926 7.269565 4.559355 14 6 0 3.522462 6.995628 5.054907 15 6 0 2.376017 8.048009 4.911731 16 6 0 1.037592 7.525814 4.551434 17 6 0 0.081562 8.356581 4.102379 18 6 0 0.274784 9.788473 4.207947 19 6 0 1.550875 10.215989 4.186975 20 6 0 2.585948 9.400614 4.372446 21 6 0 3.025146 7.624234 6.286461 22 6 0 2.275314 6.935005 7.356405 23 6 0 1.066988 5.490196 8.883086 24 6 0 1.322296 6.746503 9.352204 25 6 0 0.939916 7.292740 10.667426 26 6 0 0.257134 6.517393 11.611079 27 6 0 -0.095487 7.044556 12.840461 28 6 0 0.233001 8.368270 13.148854 29 6 0 0.915225 9.152625 12.215193 30 6 0 1.262864 8.615117 10.987760 31 6 0 -0.129881 8.918746 14.422278 32 1 0 4.461233 5.483669 0.494691 33 1 0 5.921475 8.890505 2.393942 34 1 0 0.833435 6.470116 4.665990 35 1 0 -0.580724 10.406717 4.473416 36 1 0 3.628626 8.430192 6.690201 37 1 0 0.550504 4.677661 9.371304 38 1 0 -0.004207 5.489143 11.389778 39 1 0 -0.624226 6.436069 13.564830 40 1 0 1.169569 10.178671 12.454631 41 1 0 1.791140 9.216203 10.258682 42 1 0 5.264830 8.271453 4.807226 43 1 0 5.590751 6.540336 5.033375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229219 0.000000 3 F 5.961820 5.283301 0.000000 4 O 2.845084 4.933882 4.201332 0.000000 5 H 3.742824 5.147693 4.308268 0.981423 0.000000 6 N 7.594501 7.071080 4.051919 4.794176 4.071018 7 N 5.583249 6.090756 4.038561 2.738709 1.908284 8 N 5.634078 6.222716 2.973151 2.936995 2.482607 9 N 2.563037 5.667302 5.355182 4.202370 5.167378 10 N 9.354061 11.797811 12.292415 11.747415 12.725758 11 C 6.834154 6.610773 4.506631 4.000179 3.129432 12 C 6.900790 6.810526 3.004917 4.229310 3.723965 13 C 4.674770 6.145340 2.759842 2.414664 2.475609 14 C 3.358184 4.913051 2.962710 1.379822 1.914648 15 C 3.713589 3.694848 2.420329 2.484793 2.961859 16 C 3.609520 2.337200 3.598725 2.812355 3.200844 17 C 4.722357 1.343728 3.984432 4.133237 4.414738 18 C 5.646666 2.403808 3.560237 5.049291 5.359421 19 C 5.833087 3.575945 2.341465 4.851927 5.129951 20 C 5.126790 4.059441 1.354107 3.792132 4.070790 21 C 2.870048 4.869827 3.257632 2.401662 3.216929 22 C 1.744090 5.042010 4.683796 2.908119 3.875442 23 C 1.715412 6.065265 7.077032 4.513217 5.439958 24 C 2.543862 6.208314 6.676892 4.944742 5.919672 25 C 3.990067 7.230706 7.727479 6.398916 7.376423 26 C 4.707694 8.084696 9.060944 7.371263 8.335126 27 C 6.081494 9.172566 10.102893 8.701564 9.672019 28 C 6.769286 9.493634 9.994014 9.168739 10.147322 29 C 6.299595 8.784869 8.808358 8.415627 9.384825 30 C 4.983984 7.643103 7.597548 7.032095 8.000714 31 C 8.199164 10.752469 11.250067 10.594954 11.573454 32 H 7.348287 6.913456 5.481549 4.582494 3.630792 33 H 7.407091 7.256118 2.722826 4.920364 4.568587 34 H 3.018990 2.587718 4.475005 2.443321 2.843020 35 H 6.279951 2.671055 4.491476 6.024799 6.383393 36 H 3.735305 5.613923 3.060471 3.328286 4.062844 37 H 2.445412 6.676655 8.112298 5.281767 6.153005 38 H 4.433766 8.072343 9.397438 7.233145 8.164634 39 H 6.778371 9.919143 11.115797 9.496810 10.454671 40 H 7.123290 9.275013 8.949873 9.027844 9.979261 41 H 4.916616 7.242993 6.675375 6.577025 7.518388 42 H 5.273356 6.493378 2.225709 3.351814 3.511002 43 H 4.671559 6.974391 3.801278 2.604189 2.692967 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203384 6.631977 6.149759 0.000000 10 N 15.705922 14.236570 13.662387 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835434 15.436853 12 C 1.320452 2.198062 1.340251 7.204709 14.605951 13 C 3.609113 2.433020 1.453473 4.887417 12.313873 14 C 4.484047 2.893495 2.443258 3.775367 11.367908 15 C 4.974078 3.807952 3.319598 3.611053 10.982759 16 C 5.599193 4.308728 4.240192 4.037009 11.148551 17 C 6.198100 5.269871 5.174641 4.841690 11.403534 18 C 6.475169 5.939027 5.545611 5.117042 11.271976 19 C 5.720303 5.425006 4.768239 5.065547 11.466678 20 C 4.817874 4.332875 3.561526 4.532444 11.479153 21 C 5.799718 4.359281 3.772981 2.408598 9.944046 22 C 7.094277 5.403924 5.045812 1.298885 8.870303 23 C 9.187036 7.245254 7.168324 2.302650 7.767993 24 C 9.313554 7.569923 7.251207 1.377489 6.861097 25 C 10.645632 8.982816 8.577722 2.458129 5.386656 26 C 11.820885 10.043164 9.749499 3.742776 4.826613 27 C 13.056429 11.343072 10.980758 4.877946 3.505863 28 C 13.239026 11.693823 11.180686 5.071967 2.591308 29 C 12.209182 10.805584 10.182842 4.218836 3.507075 30 C 10.881581 9.433929 8.844786 2.834656 4.828397 31 C 14.598767 13.098546 12.548487 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594973 16.203911 33 H 2.148073 3.227087 2.129525 7.349041 14.523701 34 H 5.898963 4.286036 4.496368 4.125122 11.235847 35 H 7.515038 7.022019 6.627663 5.553695 11.027532 36 H 6.057250 4.903719 4.051112 2.561362 9.696420 37 H 10.039073 8.014596 8.054805 3.345517 7.736194 38 H 11.859226 9.957868 9.806443 4.102644 5.627230 39 H 13.964182 12.180578 11.887451 5.843177 3.487071 40 H 12.529892 11.279825 10.551542 4.847626 3.489265 41 H 10.106944 8.806850 8.110558 2.454879 5.645765 42 H 3.933510 3.308623 2.067829 4.952374 12.116592 43 H 4.151383 2.776225 2.082903 5.064229 12.354634 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073184 3.612094 1.516165 0.000000 15 C 4.733866 4.148417 2.692116 1.562799 0.000000 16 C 5.135434 5.062751 3.899770 2.590204 1.481175 17 C 5.873310 5.756865 4.988725 3.820903 2.452507 18 C 6.446947 5.898216 5.303718 4.366318 2.817748 19 C 5.908818 4.980196 4.497922 3.874426 2.430281 20 C 4.962127 3.929164 3.172672 2.669601 1.471204 21 C 5.507349 4.805589 2.594815 1.469419 1.578239 22 C 6.626137 6.180051 3.870023 2.618386 2.688001 23 C 8.501444 8.398478 6.064270 4.790681 4.901798 24 C 8.810889 8.385428 6.021028 4.834207 4.745740 25 C 10.214053 9.657929 7.295292 6.185320 5.980037 26 C 11.294252 10.884066 8.492245 7.339922 7.191225 27 C 12.587412 12.074363 9.688761 8.585267 8.365406 28 C 12.907224 12.178747 9.850805 8.844019 8.517352 29 C 11.982257 11.103928 8.846896 7.919596 7.529585 30 C 10.617997 9.800999 7.521630 6.551890 6.203132 31 C 14.304299 13.514317 11.206631 10.236485 9.873612 32 H 1.080538 3.135850 4.464264 4.895190 5.516721 33 H 3.149724 1.079865 2.881252 4.052969 4.429372 34 H 5.197875 5.478175 4.174151 2.767360 2.220291 35 H 7.509708 6.948100 6.340769 5.367475 3.807616 36 H 5.982679 4.912568 2.752879 2.177941 2.208631 37 H 9.265396 9.315596 7.003100 5.730339 5.880437 38 H 11.218144 11.004188 8.611643 7.405233 7.360595 39 H 13.435035 13.015385 10.612766 9.482980 9.299244 40 H 12.413953 11.378532 9.215805 8.391888 7.930359 41 H 9.946796 8.985464 6.790982 5.916731 5.504239 42 H 4.147587 2.668041 1.085381 2.173689 2.899326 43 H 3.891548 3.182350 1.092924 2.117918 3.552800 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640146 3.737812 4.070459 3.646712 2.647994 22 C 3.122318 4.173981 4.696507 4.618977 3.883263 23 C 4.786210 5.660600 6.399976 6.679874 6.159909 24 C 4.871937 5.629604 6.067474 6.226489 5.782656 25 C 6.121211 6.705847 6.956720 7.135468 6.839542 26 C 7.173884 7.732660 8.093617 8.394682 8.132290 27 C 8.379943 8.837808 9.065676 9.362228 9.189580 28 C 8.675985 9.047750 9.053095 9.244789 9.144803 29 C 7.835476 8.194293 8.057943 8.123242 8.022561 30 C 6.531739 6.990765 6.951181 6.992597 6.791902 31 C 10.036773 10.337362 10.259275 10.453191 10.421470 32 H 5.687604 6.360076 7.060168 6.670682 5.822039 33 H 5.510849 6.108061 5.998506 4.906528 3.911576 34 H 1.081342 2.107539 3.396083 3.843922 3.427139 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479321 4.391345 4.388025 3.711099 2.720456 37 H 5.619642 6.443286 7.270259 7.651868 7.172022 38 H 7.210848 7.831715 8.375008 8.754526 8.441058 39 H 9.229869 9.681141 9.979884 10.342293 10.178097 40 H 8.337601 8.617651 8.304258 8.276528 8.242161 41 H 5.999827 6.446835 6.264042 6.158159 5.942517 42 H 4.300110 5.231666 5.249861 4.237852 2.939463 43 H 4.683448 5.875089 6.284205 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339477 7.346274 9.049095 9.481731 10.915904 33 H 5.014366 6.460999 8.788466 8.612003 9.788735 34 H 2.959985 3.087632 4.335746 4.719744 6.058489 35 H 4.902208 5.340539 6.806785 6.389149 7.097532 36 H 1.084787 2.123880 4.473736 3.903873 4.933688 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307095 4.853332 2.725980 2.737202 2.160120 39 H 8.228263 6.870285 5.066913 4.650971 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402270 41 H 4.453727 3.723104 4.037300 2.672253 2.142747 42 H 2.761017 4.149893 6.478418 6.206921 7.348790 43 H 3.054077 4.067475 6.032205 6.075730 7.344311 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929674 13.252099 13.650154 12.783019 11.407894 33 H 11.075741 12.195947 12.177832 11.026704 9.779172 34 H 6.969119 8.247113 8.713351 8.012054 6.689560 35 H 8.171602 9.030339 8.948779 7.984092 7.003237 36 H 6.264248 7.322207 7.297143 6.197579 4.909179 37 H 2.913293 4.249065 5.290679 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628219 9.735048 9.742250 8.635595 7.371081 43 H 8.468423 9.671512 9.894838 8.958967 7.647877 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464790 4.164851 0.000000 34 H 10.104896 5.615491 6.075247 0.000000 35 H 10.069616 8.092465 6.992975 4.187332 0.000000 36 H 8.611044 6.910831 4.891512 3.968932 5.151642 37 H 6.630389 9.733330 9.761095 5.043107 7.621750 38 H 4.579740 11.774682 11.296373 6.846407 8.505937 39 H 2.672691 14.056938 13.177982 9.017499 9.920774 40 H 2.673502 13.263419 11.200779 8.633036 8.174065 41 H 4.595033 10.788732 8.889313 6.303682 6.364933 42 H 11.044053 5.197640 2.576499 4.785606 6.232277 43 H 11.248731 4.794999 3.549547 4.771997 7.304078 36 37 38 39 40 36 H 0.000000 37 H 5.544785 0.000000 38 H 6.628218 2.245094 0.000000 39 H 8.326092 4.696557 2.451926 0.000000 40 H 6.506366 6.336503 4.950084 4.296198 0.000000 41 H 4.090016 4.788004 4.288779 4.949116 2.476870 42 H 2.499591 7.481378 8.878851 10.711921 8.882086 43 H 3.188505 6.905887 8.533019 10.555687 9.373333 41 42 43 41 H 0.000000 42 H 6.532798 0.000000 43 H 6.992935 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193393 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8032412203 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000003 0.000002 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000057 -0.000037 0.000025 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1218 322. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2192 184. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001058 0.000000158 -0.000000479 2 9 0.000000573 0.000001992 -0.000000411 3 9 0.000001336 -0.000000194 0.000000562 4 8 -0.000000418 -0.000000031 -0.000000400 5 1 -0.000000597 -0.000000137 -0.000000127 6 7 0.000000768 -0.000000458 0.000000528 7 7 -0.000000201 -0.000000287 0.000000167 8 7 0.000000410 -0.000000741 0.000000491 9 7 -0.000000208 -0.000000170 0.000000037 10 7 -0.000000376 -0.000000185 -0.000000063 11 6 0.000000270 -0.000000177 0.000000033 12 6 0.000000636 -0.000000764 0.000000232 13 6 0.000000087 -0.000000761 0.000000273 14 6 -0.000000193 -0.000000309 0.000000139 15 6 0.000000564 0.000000044 0.000000485 16 6 0.000000223 0.000000931 -0.000000227 17 6 0.000000789 0.000000782 -0.000000176 18 6 0.000001473 0.000001945 0.000000018 19 6 0.000001466 0.000000241 0.000000420 20 6 0.000001139 0.000000325 0.000000191 21 6 0.000000112 -0.000000072 -0.000000218 22 6 -0.000000285 -0.000000270 -0.000000072 23 6 -0.000001190 0.000000164 -0.000000526 24 6 -0.000000696 0.000000100 -0.000000127 25 6 -0.000000597 -0.000000052 -0.000000223 26 6 -0.000001056 0.000000157 -0.000000553 27 6 -0.000001067 -0.000000141 -0.000000345 28 6 -0.000000474 -0.000000117 -0.000000179 29 6 0.000000035 -0.000000148 -0.000000082 30 6 -0.000000092 -0.000000381 -0.000000031 31 6 -0.000000487 -0.000000062 0.000000164 32 1 -0.000000104 -0.000000050 0.000000008 33 1 0.000001189 -0.000000998 0.000000758 34 1 -0.000000236 0.000001004 -0.000000338 35 1 0.000001513 0.000001506 0.000000076 36 1 0.000000290 -0.000000613 0.000000452 37 1 -0.000001610 0.000000362 -0.000000626 38 1 -0.000001474 0.000000276 -0.000000604 39 1 -0.000001357 0.000000216 -0.000000469 40 1 0.000000324 -0.000000389 0.000000299 41 1 0.000000204 -0.000000364 0.000000157 42 1 0.000000600 -0.000001063 0.000000517 43 1 -0.000000227 -0.000001270 0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001992 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000086 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 73 88 104 106 147 DE= -2.68D-11 DEPred=-5.96D-11 R= 4.50D-01 Trust test= 4.50D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00149 0.00232 0.00352 0.00474 0.00794 Eigenvalues --- 0.01115 0.01294 0.01554 0.01654 0.01832 Eigenvalues --- 0.01896 0.01999 0.02019 0.02040 0.02080 Eigenvalues --- 0.02120 0.02168 0.02174 0.02203 0.02219 Eigenvalues --- 0.02234 0.02257 0.02276 0.02334 0.02429 Eigenvalues --- 0.02505 0.02535 0.02590 0.02609 0.02764 Eigenvalues --- 0.03411 0.03527 0.03877 0.04907 0.05579 Eigenvalues --- 0.05798 0.05972 0.06527 0.06740 0.07533 Eigenvalues --- 0.08044 0.08596 0.09168 0.10097 0.11818 Eigenvalues --- 0.12977 0.13321 0.15263 0.15729 0.15875 Eigenvalues --- 0.15897 0.15967 0.16000 0.16017 0.16098 Eigenvalues --- 0.16366 0.17686 0.19591 0.20674 0.20954 Eigenvalues --- 0.21996 0.22311 0.22553 0.22984 0.23557 Eigenvalues --- 0.23997 0.24138 0.24410 0.24904 0.24985 Eigenvalues --- 0.25251 0.25900 0.26086 0.26889 0.28427 Eigenvalues --- 0.28772 0.29778 0.31123 0.31643 0.32445 Eigenvalues --- 0.33174 0.33791 0.34434 0.34830 0.35028 Eigenvalues --- 0.35218 0.35267 0.35363 0.35414 0.35472 Eigenvalues --- 0.35514 0.35613 0.35667 0.35885 0.35958 Eigenvalues --- 0.36075 0.36223 0.36596 0.39873 0.42324 Eigenvalues --- 0.42732 0.43469 0.45455 0.46279 0.46408 Eigenvalues --- 0.47085 0.48252 0.48686 0.49142 0.49475 Eigenvalues --- 0.51111 0.51581 0.51804 0.52728 0.53986 Eigenvalues --- 0.55316 0.56005 0.59137 0.59757 0.64464 Eigenvalues --- 0.65114 0.68971 1.19629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.29167713D-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: 0.60829 0.39171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 0.00000 1.85462 R6 2.60749 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 -0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 0.00000 2.06533 R21 2.95326 -0.00000 -0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 0.00000 0.00000 -0.00000 0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 -0.00000 0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 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0.00000 0.00000 0.00068 D92 -3.13983 0.00000 0.00000 0.00000 0.00001 -3.13982 D93 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D94 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D96 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 -0.00000 0.00000 -0.00000 -0.00059 D98 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D100 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 -0.00000 -0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000038 0.000004 NO Predicted change in Energy=-4.373273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704794 5.287710 7.303584 2 9 0 -1.133234 7.890982 3.766140 3 9 0 3.822603 9.715659 3.919589 4 8 0 3.136758 5.682794 4.877084 5 1 0 3.383839 5.429996 3.961532 6 7 0 5.344245 7.383665 0.976041 7 7 0 4.519318 5.987256 2.532655 8 7 0 5.005885 7.108923 3.116843 9 7 0 2.010130 7.549706 8.469476 10 7 0 -0.422622 9.362525 15.450268 11 6 0 4.742443 6.202936 1.250427 12 6 0 5.487714 7.927058 2.170920 13 6 0 4.928923 7.269548 4.559361 14 6 0 3.522455 6.995624 5.054910 15 6 0 2.376019 8.048015 4.911735 16 6 0 1.037594 7.525830 4.551428 17 6 0 0.081575 8.356602 4.102354 18 6 0 0.274806 9.788493 4.207918 19 6 0 1.550901 10.215999 4.186962 20 6 0 2.585966 9.400619 4.372451 21 6 0 3.025141 7.624230 6.286463 22 6 0 2.275304 6.935003 7.356406 23 6 0 1.066975 5.490196 8.883085 24 6 0 1.322290 6.746501 9.352206 25 6 0 0.939914 7.292736 10.667430 26 6 0 0.257192 6.517369 11.611110 27 6 0 -0.095427 7.044532 12.840493 28 6 0 0.233003 8.368266 13.148859 29 6 0 0.915168 9.152642 12.215171 30 6 0 1.262806 8.615134 10.987739 31 6 0 -0.129878 8.918743 14.422284 32 1 0 4.461213 5.483681 0.494687 33 1 0 5.921488 8.890491 2.393958 34 1 0 0.833425 6.470136 4.665989 35 1 0 -0.580701 10.406744 4.473371 36 1 0 3.628627 8.430182 6.690208 37 1 0 0.550483 4.677664 9.371302 38 1 0 -0.004098 5.489102 11.389831 39 1 0 -0.624118 6.436029 13.564883 40 1 0 1.169466 10.178704 12.454590 41 1 0 1.791036 9.216235 10.258641 42 1 0 5.264840 8.271430 4.807240 43 1 0 5.590738 6.540306 5.033377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229238 0.000000 3 F 5.961818 5.283304 0.000000 4 O 2.845086 4.933874 4.201331 0.000000 5 H 3.742826 5.147676 4.308269 0.981423 0.000000 6 N 7.594500 7.071050 4.051921 4.794174 4.071016 7 N 5.583249 6.090731 4.038562 2.738707 1.908282 8 N 5.634077 6.222699 2.973151 2.936994 2.482606 9 N 2.563037 5.667325 5.355173 4.202372 5.167379 10 N 9.354062 11.797849 12.292404 11.747417 12.725760 11 C 6.834155 6.610741 4.506634 4.000178 3.129430 12 C 6.900789 6.810505 3.004918 4.229308 3.723963 13 C 4.674768 6.145334 2.759839 2.414663 2.475608 14 C 3.358184 4.913047 2.962707 1.379821 1.914649 15 C 3.713593 3.694848 2.420330 2.484793 2.961859 16 C 3.609530 2.337200 3.598728 2.812352 3.200838 17 C 4.722374 1.343727 3.984435 4.133231 4.414725 18 C 5.646686 2.403808 3.560238 5.049289 5.359410 19 C 5.833100 3.575944 2.341465 4.851924 5.129942 20 C 5.126795 4.059441 1.354107 3.792130 4.070786 21 C 2.870049 4.869832 3.257624 2.401663 3.216929 22 C 1.744090 5.042026 4.683790 2.908120 3.875443 23 C 1.715412 6.065296 7.077028 4.513218 5.439960 24 C 2.543862 6.208346 6.676885 4.944743 5.919674 25 C 3.990067 7.230743 7.727471 6.398917 7.376425 26 C 4.707695 8.084778 9.060944 7.371262 8.335127 27 C 6.081495 9.172644 10.102891 8.701565 9.672020 28 C 6.769286 9.493672 9.994004 9.168741 10.147324 29 C 6.299595 8.784865 8.808340 8.415630 9.384828 30 C 4.983984 7.643094 7.597530 7.032099 8.000716 31 C 8.199165 10.752507 11.250057 10.594956 11.573456 32 H 7.348288 6.913417 5.481552 4.582492 3.630789 33 H 7.407089 7.256101 2.722824 4.920362 4.568586 34 H 3.018994 2.587717 4.475010 2.443319 2.843019 35 H 6.279976 2.671053 4.491476 6.024798 6.383382 36 H 3.735304 5.613931 3.060459 3.328287 4.062845 37 H 2.445413 6.676686 8.112295 5.281769 6.153008 38 H 4.433766 8.072461 9.397443 7.233143 8.164633 39 H 6.778372 9.919246 11.115800 9.496810 10.454672 40 H 7.123290 9.274980 8.949849 9.027848 9.979264 41 H 4.916616 7.242942 6.675348 6.577030 7.518391 42 H 5.273353 6.493379 2.225707 3.351813 3.511002 43 H 4.671552 6.974382 3.801275 2.604184 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631976 6.149757 0.000000 10 N 15.705918 14.236570 13.662386 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436852 12 C 1.320452 2.198062 1.340252 7.204706 14.605948 13 C 3.609113 2.433019 1.453472 4.887417 12.313872 14 C 4.484045 2.893494 2.443257 3.775367 11.367908 15 C 4.974074 3.807950 3.319598 3.611053 10.982759 16 C 5.599183 4.308719 4.240187 4.037016 11.148560 17 C 6.198075 5.269850 5.174627 4.841711 11.403563 18 C 6.475139 5.939006 5.545597 5.117069 11.272014 19 C 5.720278 5.424989 4.768227 5.065564 11.466703 20 C 4.817863 4.332868 3.561521 4.532447 11.479158 21 C 5.799715 4.359280 3.772980 2.408598 9.944046 22 C 7.094275 5.403923 5.045811 1.298885 8.870303 23 C 9.187035 7.245254 7.168322 2.302650 7.767993 24 C 9.313552 7.569922 7.251206 1.377489 6.861097 25 C 10.645629 8.982816 8.577720 2.458129 5.386656 26 C 11.820882 10.043160 9.749492 3.742776 4.826613 27 C 13.056426 11.343069 10.980751 4.877946 3.505863 28 C 13.239023 11.693823 11.180684 5.071967 2.591308 29 C 12.209179 10.805586 10.182845 4.218837 3.507076 30 C 10.881578 9.433931 8.844790 2.834657 4.828398 31 C 14.598764 13.098546 12.548486 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203909 33 H 2.148074 3.227087 2.129524 7.349037 14.523697 34 H 5.898961 4.286035 4.496368 4.125121 11.235846 35 H 7.515006 7.021998 6.627649 5.553731 11.027585 36 H 6.057247 4.903719 4.051111 2.561360 9.696418 37 H 10.039073 8.014597 8.054805 3.345516 7.736193 38 H 11.859223 9.957862 9.806431 4.102643 5.627230 39 H 13.964179 12.180574 11.887441 5.843177 3.487070 40 H 12.529888 11.279829 10.551549 4.847627 3.489266 41 H 10.106941 8.806854 8.110567 2.454880 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116590 43 H 4.151384 2.776223 2.082902 5.064229 12.354636 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612092 1.516165 0.000000 15 C 4.733863 4.148415 2.692118 1.562800 0.000000 16 C 5.135423 5.062744 3.899768 2.590203 1.481175 17 C 5.873283 5.756847 4.988720 3.820901 2.452508 18 C 6.446918 5.898195 5.303716 4.366319 2.817750 19 C 5.908795 4.980178 4.497921 3.874426 2.430282 20 C 4.962117 3.929156 3.172672 2.669600 1.471204 21 C 5.507347 4.805587 2.594816 1.469419 1.578237 22 C 6.626136 6.180050 3.870022 2.618385 2.688001 23 C 8.501444 8.398476 6.064267 4.790681 4.901801 24 C 8.810888 8.385425 6.021026 4.834206 4.745742 25 C 10.214052 9.657926 7.295289 6.185320 5.980039 26 C 11.294251 10.884060 8.492232 7.339920 7.191239 27 C 12.587411 12.074358 9.688750 8.585265 8.365418 28 C 12.907223 12.178744 9.850804 8.844018 8.517352 29 C 11.982255 11.103929 8.846904 7.919597 7.529573 30 C 10.617995 9.801000 7.521640 6.551892 6.203119 31 C 14.304298 13.514315 11.206630 10.236485 9.873612 32 H 1.080538 3.135850 4.464264 4.895188 5.516717 33 H 3.149724 1.079865 2.881252 4.052967 4.429370 34 H 5.197873 5.478175 4.174151 2.767360 2.220290 35 H 7.509676 6.948078 6.340769 5.367478 3.807618 36 H 5.982677 4.912566 2.752881 2.177942 2.208629 37 H 9.265398 9.315595 7.003097 5.730340 5.880440 38 H 11.218143 11.004179 8.611621 7.405229 7.360619 39 H 13.435034 13.015378 10.612749 9.482977 9.299263 40 H 12.413951 11.378535 9.215821 8.391891 7.930338 41 H 9.946793 8.985468 6.791003 5.916734 5.504211 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891547 3.182351 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737818 4.070470 3.646719 2.647994 22 C 3.122323 4.173996 4.696528 4.618990 3.883266 23 C 4.786222 5.660626 6.400006 6.679894 6.159916 24 C 4.871948 5.629631 6.067507 6.226511 5.782662 25 C 6.121222 6.705877 6.956757 7.135492 6.839548 26 C 7.173920 7.732725 8.093690 8.394732 8.132311 27 C 8.379975 8.837869 9.065746 9.362275 9.189600 28 C 8.675995 9.047780 9.053133 9.244813 9.144808 29 C 7.835462 8.194288 8.057945 8.123240 8.022550 30 C 6.531722 6.990756 6.951179 6.992591 6.791890 31 C 10.036781 10.337391 10.259313 10.453215 10.421475 32 H 5.687591 6.360044 7.060134 6.670656 5.822028 33 H 5.510844 6.108047 5.998489 4.906513 3.911570 34 H 1.081342 2.107538 3.396083 3.843922 3.427141 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479322 4.391353 4.388039 3.711109 2.720457 37 H 5.619654 6.443312 7.270289 7.651887 7.172028 38 H 7.210904 7.831808 8.375108 8.754593 8.441091 39 H 9.229915 9.681222 9.979974 10.342354 10.178125 40 H 8.337572 8.617622 8.304233 8.276507 8.242139 41 H 5.999785 6.446789 6.263999 6.158123 5.942486 42 H 4.300113 5.231668 5.249867 4.237857 2.939469 43 H 4.683445 5.875084 6.284205 5.526972 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049095 9.481730 10.915903 33 H 5.014363 6.460996 8.788463 8.612000 9.788731 34 H 2.959982 3.087630 4.335750 4.719746 6.058491 35 H 4.902222 5.340565 6.806824 6.389193 7.097582 36 H 1.084787 2.123878 4.473733 3.903871 4.933686 37 H 4.931776 3.482871 1.079503 2.208197 2.944522 38 H 6.307093 4.853332 2.725981 2.737201 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929261 6.142960 5.894766 4.629056 3.402271 41 H 4.453728 3.723104 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478414 6.206918 7.348786 43 H 3.054080 4.067474 6.032199 6.075727 7.344309 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252100 13.650153 12.783015 11.407889 33 H 11.075732 12.195939 12.177827 11.026704 9.779172 34 H 6.969145 8.247134 8.713351 8.012033 6.689537 35 H 8.171696 9.030431 8.948832 7.984101 7.003240 36 H 6.264240 7.322200 7.297141 6.197583 4.909184 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628204 9.735034 9.742247 8.635603 7.371091 43 H 8.468400 9.671493 9.894838 8.958986 7.647897 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464786 4.164852 0.000000 34 H 10.104896 5.615487 6.075247 0.000000 35 H 10.069669 8.092427 6.992957 4.187330 0.000000 36 H 8.611042 6.910828 4.891509 3.968929 5.151660 37 H 6.630389 9.733332 9.761092 5.043112 7.621788 38 H 4.579740 11.774685 11.296360 6.846453 8.506062 39 H 2.672691 14.056941 13.177971 9.017534 9.920889 40 H 2.673503 13.263413 11.200782 8.633001 8.174041 41 H 4.595034 10.788726 8.889318 6.303637 6.364887 42 H 11.044051 5.197641 2.576500 4.785608 6.232285 43 H 11.248732 4.794997 3.549549 4.771994 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628205 2.245095 0.000000 39 H 8.326082 4.696558 2.451927 0.000000 40 H 6.506374 6.336501 4.950084 4.296198 0.000000 41 H 4.090028 4.788002 4.288778 4.949116 2.476871 42 H 2.499593 7.481375 8.878827 10.711902 8.882103 43 H 3.188510 6.905881 8.532979 10.555657 9.373366 41 42 43 41 H 0.000000 42 H 6.532820 0.000000 43 H 6.992976 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028703791 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000043 0.000036 -0.000025 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2474 2417. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 4 cycles NFock= 4 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 -0.000001063 0.000000133 -0.000000395 2 9 0.000000505 0.000001877 -0.000000397 3 9 0.000001326 -0.000000343 0.000000560 4 8 -0.000000653 -0.000000159 -0.000000089 5 1 -0.000000529 -0.000000072 -0.000000141 6 7 0.000000699 -0.000000495 0.000000235 7 7 -0.000000094 -0.000000382 0.000000129 8 7 0.000000388 -0.000000709 0.000000162 9 7 -0.000000205 -0.000000172 0.000000041 10 7 -0.000000343 -0.000000229 -0.000000191 11 6 0.000000168 -0.000000166 0.000000174 12 6 0.000000718 -0.000000739 0.000000636 13 6 0.000000086 -0.000000820 0.000000303 14 6 0.000000091 -0.000000309 0.000000025 15 6 0.000000509 0.000000275 -0.000000009 16 6 0.000000183 0.000000841 -0.000000229 17 6 0.000000835 0.000001598 -0.000000088 18 6 0.000001328 0.000001023 0.000000044 19 6 0.000001445 0.000000801 0.000000362 20 6 0.000001129 0.000000167 0.000000382 21 6 0.000000056 -0.000000299 0.000000274 22 6 -0.000000380 -0.000000141 -0.000000084 23 6 -0.000001189 0.000000188 -0.000000450 24 6 -0.000000669 -0.000000013 -0.000000340 25 6 -0.000000638 -0.000000013 -0.000000207 26 6 -0.000001107 0.000000093 -0.000000380 27 6 -0.000001051 0.000000119 -0.000000397 28 6 -0.000000485 -0.000000148 -0.000000209 29 6 -0.000000023 -0.000000275 0.000000130 30 6 -0.000000102 -0.000000237 0.000000031 31 6 -0.000000445 -0.000000097 0.000000028 32 1 -0.000000051 -0.000000003 -0.000000017 33 1 0.000001186 -0.000000947 0.000000678 34 1 -0.000000172 0.000000879 -0.000000373 35 1 0.000001596 0.000001582 0.000000065 36 1 0.000000405 -0.000000587 0.000000295 37 1 -0.000001594 0.000000314 -0.000000691 38 1 -0.000001543 0.000000257 -0.000000621 39 1 -0.000001419 0.000000200 -0.000000569 40 1 0.000000415 -0.000000430 0.000000268 41 1 0.000000296 -0.000000351 0.000000217 42 1 0.000000592 -0.000001006 0.000000510 43 1 -0.000000200 -0.000001207 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001877 RMS 0.000000635 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 0.000000043 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 88 104 106 148 DE= 4.37D-11 DEPred=-4.37D-11 R=-9.98D-01 Trust test=-9.98D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00114 0.00209 0.00295 0.00462 0.00769 Eigenvalues --- 0.01127 0.01306 0.01555 0.01649 0.01832 Eigenvalues --- 0.01899 0.02000 0.02025 0.02040 0.02080 Eigenvalues --- 0.02120 0.02168 0.02173 0.02202 0.02219 Eigenvalues --- 0.02234 0.02258 0.02277 0.02332 0.02406 Eigenvalues --- 0.02488 0.02533 0.02593 0.02609 0.02750 Eigenvalues --- 0.03411 0.03526 0.03881 0.04881 0.05571 Eigenvalues --- 0.05799 0.05949 0.06501 0.06742 0.07546 Eigenvalues --- 0.08050 0.08594 0.09194 0.10084 0.11833 Eigenvalues --- 0.13036 0.13386 0.15259 0.15732 0.15862 Eigenvalues --- 0.15910 0.15968 0.16000 0.16018 0.16097 Eigenvalues --- 0.16380 0.17720 0.19636 0.20662 0.21022 Eigenvalues --- 0.21987 0.22310 0.22519 0.23026 0.23533 Eigenvalues --- 0.24019 0.24157 0.24410 0.24909 0.24975 Eigenvalues --- 0.25287 0.25913 0.26152 0.26886 0.28556 Eigenvalues --- 0.28879 0.29850 0.31088 0.31671 0.32458 Eigenvalues --- 0.33179 0.33826 0.34435 0.34763 0.35059 Eigenvalues --- 0.35243 0.35274 0.35372 0.35436 0.35475 Eigenvalues --- 0.35529 0.35612 0.35667 0.35892 0.35975 Eigenvalues --- 0.36075 0.36229 0.36595 0.39899 0.42344 Eigenvalues --- 0.42733 0.43341 0.45113 0.46290 0.46367 Eigenvalues --- 0.47034 0.48275 0.48625 0.49025 0.49514 Eigenvalues --- 0.51078 0.51617 0.51817 0.53050 0.54019 Eigenvalues --- 0.55422 0.56000 0.59160 0.59805 0.64656 Eigenvalues --- 0.65382 0.69800 1.20285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-3.33961772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64140 0.35860 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 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0.00000 -0.00000 0.00182 D91 0.00068 0.00000 -0.00000 0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D93 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D99 3.13993 0.00000 0.00000 -0.00000 0.00000 3.13993 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.225160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704787 5.287714 7.303581 2 9 0 -1.133238 7.890968 3.766136 3 9 0 3.822591 9.715661 3.919580 4 8 0 3.136763 5.682795 4.877087 5 1 0 3.383848 5.429995 3.961537 6 7 0 5.344251 7.383665 0.976044 7 7 0 4.519330 5.987255 2.532661 8 7 0 5.005889 7.108927 3.116845 9 7 0 2.010129 7.549708 8.469475 10 7 0 -0.422608 9.362523 15.450274 11 6 0 4.742456 6.202933 1.250432 12 6 0 5.487714 7.927062 2.170921 13 6 0 4.928922 7.269557 4.559363 14 6 0 3.522455 6.995627 5.054910 15 6 0 2.376014 8.048013 4.911730 16 6 0 1.037591 7.525823 4.551422 17 6 0 0.081569 8.356592 4.102350 18 6 0 0.274795 9.788484 4.207916 19 6 0 1.550888 10.215995 4.186960 20 6 0 2.585956 9.400617 4.372446 21 6 0 3.025136 7.624234 6.286461 22 6 0 2.275301 6.935006 7.356404 23 6 0 1.066970 5.490199 8.883083 24 6 0 1.322288 6.746503 9.352205 25 6 0 0.939914 7.292738 10.667430 26 6 0 0.257172 6.517378 11.611101 27 6 0 -0.095445 7.044540 12.840485 28 6 0 0.233010 8.368266 13.148862 29 6 0 0.915196 9.152634 12.215184 30 6 0 1.262830 8.615127 10.987749 31 6 0 -0.129867 8.918741 14.422288 32 1 0 4.461231 5.483673 0.494694 33 1 0 5.921482 8.890498 2.393957 34 1 0 0.833428 6.470127 4.665979 35 1 0 -0.580714 10.406731 4.473372 36 1 0 3.628617 8.430189 6.690205 37 1 0 0.550478 4.677667 9.371299 38 1 0 -0.004140 5.489118 11.389813 39 1 0 -0.624152 6.436043 13.564868 40 1 0 1.169514 10.178689 12.454611 41 1 0 1.791077 9.216222 10.258658 42 1 0 5.264833 8.271441 4.807239 43 1 0 5.590740 6.540320 5.033384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229229 0.000000 3 F 5.961818 5.283302 0.000000 4 O 2.845086 4.933877 4.201331 0.000000 5 H 3.742826 5.147682 4.308269 0.981423 0.000000 6 N 7.594500 7.071055 4.051920 4.794174 4.071016 7 N 5.583251 6.090740 4.038564 2.738709 1.908283 8 N 5.634079 6.222704 2.973152 2.936995 2.482606 9 N 2.563037 5.667329 5.355177 4.202371 5.167378 10 N 9.354062 11.797862 12.292409 11.747416 12.725759 11 C 6.834155 6.610749 4.506635 4.000178 3.129431 12 C 6.900790 6.810508 3.004917 4.229308 3.723964 13 C 4.674771 6.145335 2.759840 2.414663 2.475609 14 C 3.358185 4.913048 2.962708 1.379822 1.914649 15 C 3.713590 3.694848 2.420329 2.484793 2.961860 16 C 3.609524 2.337200 3.598727 2.812353 3.200840 17 C 4.722365 1.343727 3.984434 4.133233 4.414730 18 C 5.646676 2.403808 3.560238 5.049290 5.359415 19 C 5.833092 3.575944 2.341465 4.851925 5.129946 20 C 5.126791 4.059440 1.354107 3.792130 4.070788 21 C 2.870049 4.869832 3.257626 2.401662 3.216929 22 C 1.744090 5.042025 4.683792 2.908120 3.875443 23 C 1.715412 6.065291 7.077029 4.513218 5.439960 24 C 2.543862 6.208347 6.676888 4.944742 5.919673 25 C 3.990067 7.230747 7.727475 6.398916 7.376424 26 C 4.707695 8.084767 9.060945 7.371262 8.335127 27 C 6.081495 9.172637 10.102892 8.701564 9.672019 28 C 6.769286 9.493682 9.994009 9.168740 10.147323 29 C 6.299595 8.784890 8.808347 8.415628 9.384826 30 C 4.983984 7.643118 7.597537 7.032096 8.000715 31 C 8.199165 10.752518 11.250062 10.594955 11.573455 32 H 7.348288 6.913428 5.481553 4.582493 3.630790 33 H 7.407090 7.256101 2.722823 4.920362 4.568586 34 H 3.018992 2.587717 4.475008 2.443320 2.843019 35 H 6.279963 2.671054 4.491476 6.024798 6.383387 36 H 3.735305 5.613929 3.060462 3.328287 4.062845 37 H 2.445413 6.676680 8.112295 5.281769 6.153008 38 H 4.433767 8.072434 9.397442 7.233144 8.164634 39 H 6.778372 9.919230 11.115800 9.496810 10.454672 40 H 7.123290 9.275016 8.949858 9.027845 9.979262 41 H 4.916615 7.242980 6.675358 6.577027 7.518389 42 H 5.273356 6.493378 2.225707 3.351813 3.511002 43 H 4.671558 6.974385 3.801276 2.604186 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631977 6.149757 0.000000 10 N 15.705918 14.236569 13.662383 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436852 12 C 1.320452 2.198062 1.340252 7.204706 14.605946 13 C 3.609113 2.433019 1.453472 4.887414 12.313867 14 C 4.484045 2.893495 2.443257 3.775367 11.367907 15 C 4.974074 3.807952 3.319598 3.611057 10.982765 16 C 5.599183 4.308723 4.240188 4.037022 11.148570 17 C 6.198080 5.269858 5.174631 4.841713 11.403572 18 C 6.475147 5.939015 5.545602 5.117068 11.272019 19 C 5.720286 5.424997 4.768232 5.065563 11.466705 20 C 4.817866 4.332873 3.561524 4.532449 11.479162 21 C 5.799716 4.359281 3.772981 2.408598 9.944046 22 C 7.094275 5.403924 5.045812 1.298885 8.870303 23 C 9.187035 7.245255 7.168323 2.302650 7.767993 24 C 9.313552 7.569923 7.251206 1.377489 6.861097 25 C 10.645629 8.982816 8.577719 2.458129 5.386656 26 C 11.820883 10.043162 9.749493 3.742776 4.826613 27 C 13.056426 11.343070 10.980752 4.877946 3.505863 28 C 13.239023 11.693822 11.180682 5.071967 2.591308 29 C 12.209179 10.805584 10.182841 4.218836 3.507076 30 C 10.881578 9.433929 8.844787 2.834656 4.828398 31 C 14.598764 13.098545 12.548484 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594972 16.203911 33 H 2.148074 3.227087 2.129524 7.349036 14.523694 34 H 5.898957 4.286034 4.496367 4.125131 11.235861 35 H 7.515014 7.022007 6.627655 5.553728 11.027590 36 H 6.057248 4.903720 4.051112 2.561358 9.696415 37 H 10.039073 8.014598 8.054806 3.345517 7.736194 38 H 11.859223 9.957865 9.806435 4.102643 5.627230 39 H 13.964180 12.180575 11.887443 5.843177 3.487070 40 H 12.529888 11.279826 10.551544 4.847626 3.489266 41 H 10.106940 8.806852 8.110561 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952371 12.116585 43 H 4.151385 2.776223 2.082903 5.064224 12.354626 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612092 1.516165 0.000000 15 C 4.733864 4.148414 2.692118 1.562799 0.000000 16 C 5.135425 5.062743 3.899768 2.590203 1.481175 17 C 5.873291 5.756849 4.988721 3.820901 2.452508 18 C 6.446928 5.898200 5.303716 4.366318 2.817750 19 C 5.908804 4.980183 4.497921 3.874426 2.430282 20 C 4.962121 3.929157 3.172672 2.669600 1.471204 21 C 5.507348 4.805587 2.594816 1.469419 1.578237 22 C 6.626136 6.180049 3.870022 2.618386 2.688002 23 C 8.501444 8.398476 6.064268 4.790682 4.901801 24 C 8.810889 8.385425 6.021025 4.834206 4.745744 25 C 10.214052 9.657926 7.295287 6.185320 5.980042 26 C 11.294251 10.884061 8.492234 7.339921 7.191238 27 C 12.587411 12.074358 9.688750 8.585265 8.365418 28 C 12.907223 12.178743 9.850799 8.844018 8.517357 29 C 11.982255 11.103926 8.846896 7.919596 7.529582 30 C 10.617995 9.800997 7.521632 6.551890 6.203128 31 C 14.304298 13.514313 11.206626 10.236484 9.873617 32 H 1.080538 3.135850 4.464264 4.895189 5.516718 33 H 3.149724 1.079865 2.881252 4.052967 4.429369 34 H 5.197871 5.478171 4.174150 2.767360 2.220291 35 H 7.509687 6.948083 6.340769 5.367477 3.807618 36 H 5.982678 4.912567 2.752881 2.177942 2.208630 37 H 9.265398 9.315595 7.003099 5.730340 5.880439 38 H 11.218144 11.004181 8.611627 7.405231 7.360614 39 H 13.435035 13.015379 10.612752 9.482978 9.299260 40 H 12.413951 11.378530 9.215809 8.391888 7.930351 41 H 9.946793 8.985464 6.790991 5.916732 5.504226 42 H 4.147587 2.668041 1.085381 2.173689 2.899330 43 H 3.891547 3.182352 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070467 3.646716 2.647994 22 C 3.122325 4.173994 4.696523 4.618986 3.883265 23 C 4.786222 5.660621 6.399998 6.679887 6.159913 24 C 4.871952 5.629631 6.067503 6.226507 5.782662 25 C 6.121228 6.705880 6.956756 7.135490 6.839549 26 C 7.173917 7.732715 8.093675 8.394720 8.132307 27 C 8.379975 8.837863 9.065735 9.362267 9.189597 28 C 8.676004 9.047787 9.053136 9.244814 9.144812 29 C 7.835480 8.194308 8.057962 8.123251 8.022560 30 C 6.531740 6.990775 6.951195 6.992602 6.791899 31 C 10.036791 10.337400 10.259318 10.453217 10.421479 32 H 5.687594 6.360054 7.060146 6.670666 5.822033 33 H 5.510842 6.108047 5.998491 4.906515 3.911569 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391350 4.388034 3.711104 2.720455 37 H 5.619652 6.443306 7.270280 7.651879 7.172026 38 H 7.210892 7.831786 8.375082 8.754574 8.441082 39 H 9.229909 9.681209 9.979956 10.342340 10.178119 40 H 8.337595 8.617651 8.304261 8.276526 8.242153 41 H 5.999812 6.446822 6.264030 6.158145 5.942502 42 H 4.300112 5.231667 5.249865 4.237855 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346273 9.049096 9.481731 10.915904 33 H 5.014363 6.460996 8.788463 8.611999 9.788729 34 H 2.959985 3.087636 4.335754 4.719755 6.058502 35 H 4.902218 5.340558 6.806812 6.389186 7.097579 36 H 1.084787 2.123878 4.473734 3.903870 4.933684 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453726 3.723104 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478416 6.206917 7.348784 43 H 3.054079 4.067473 6.032200 6.075724 7.344303 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929676 13.252101 13.650154 12.783017 11.407891 33 H 11.075733 12.195939 12.177825 11.026700 9.779168 34 H 6.969147 8.247139 8.713365 8.012054 6.689558 35 H 8.171676 9.030415 8.948833 7.984119 7.003257 36 H 6.264240 7.322199 7.297138 6.197577 4.909178 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628207 9.735035 9.742243 8.635594 7.371082 43 H 8.468402 9.671492 9.894829 8.958970 7.647882 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464783 4.164851 0.000000 34 H 10.104910 5.615485 6.075243 0.000000 35 H 10.069673 8.092440 6.992960 4.187331 0.000000 36 H 8.611039 6.910830 4.891510 3.968931 5.151653 37 H 6.630389 9.733332 9.761093 5.043115 7.621775 38 H 4.579741 11.774685 11.296363 6.846447 8.506028 39 H 2.672691 14.056941 13.177972 9.017534 9.920864 40 H 2.673503 13.263416 11.200777 8.633028 8.174073 41 H 4.595034 10.788728 8.889313 6.303665 6.364923 42 H 11.044047 5.197641 2.576499 4.785608 6.232283 43 H 11.248722 4.794997 3.549549 4.771995 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628208 2.245095 0.000000 39 H 8.326083 4.696558 2.451927 0.000000 40 H 6.506367 6.336502 4.950084 4.296198 0.000000 41 H 4.090020 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481377 8.878833 10.711905 8.882091 43 H 3.188509 6.905883 8.532989 10.555661 9.373344 41 42 43 41 H 0.000000 42 H 6.532807 0.000000 43 H 6.992953 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193387 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027211525 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000008 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3295 2648. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3285 2674. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001030 0.000000138 -0.000000411 2 9 0.000000497 0.000001919 -0.000000403 3 9 0.000001249 -0.000000287 0.000000582 4 8 -0.000000545 -0.000000125 -0.000000194 5 1 -0.000000568 -0.000000073 -0.000000150 6 7 0.000000707 -0.000000440 0.000000379 7 7 -0.000000120 -0.000000333 0.000000081 8 7 0.000000305 -0.000000664 0.000000264 9 7 -0.000000247 -0.000000163 -0.000000068 10 7 -0.000000411 -0.000000128 0.000000039 11 6 0.000000117 -0.000000280 0.000000159 12 6 0.000000803 -0.000000743 0.000000539 13 6 0.000000203 -0.000000843 0.000000316 14 6 -0.000000033 -0.000000318 0.000000118 15 6 0.000000443 0.000000319 0.000000047 16 6 0.000000403 0.000000808 -0.000000086 17 6 0.000000654 0.000001250 -0.000000168 18 6 0.000001334 0.000001288 0.000000062 19 6 0.000001717 0.000000697 0.000000308 20 6 0.000001110 0.000000195 0.000000317 21 6 0.000000108 -0.000000287 0.000000133 22 6 -0.000000333 -0.000000117 -0.000000092 23 6 -0.000001179 0.000000167 -0.000000482 24 6 -0.000000694 -0.000000008 -0.000000223 25 6 -0.000000630 -0.000000036 -0.000000204 26 6 -0.000001080 0.000000099 -0.000000388 27 6 -0.000000980 0.000000198 -0.000000320 28 6 -0.000000525 -0.000000081 -0.000000058 29 6 -0.000000132 -0.000000316 0.000000159 30 6 -0.000000124 -0.000000211 0.000000048 31 6 -0.000000326 -0.000000300 -0.000000429 32 1 -0.000000075 -0.000000014 -0.000000026 33 1 0.000001177 -0.000000961 0.000000700 34 1 -0.000000200 0.000000950 -0.000000342 35 1 0.000001494 0.000001611 0.000000071 36 1 0.000000392 -0.000000624 0.000000317 37 1 -0.000001607 0.000000320 -0.000000660 38 1 -0.000001474 0.000000233 -0.000000600 39 1 -0.000001344 0.000000182 -0.000000558 40 1 0.000000347 -0.000000425 0.000000228 41 1 0.000000230 -0.000000338 0.000000177 42 1 0.000000575 -0.000001047 0.000000522 43 1 -0.000000208 -0.000001211 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000066 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 88 104 106 149 DE= -6.82D-12 DEPred=-1.23D-11 R= 5.57D-01 Trust test= 5.57D-01 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00090 0.00203 0.00298 0.00484 0.00735 Eigenvalues --- 0.01119 0.01281 0.01557 0.01644 0.01832 Eigenvalues --- 0.01893 0.01994 0.02009 0.02042 0.02077 Eigenvalues --- 0.02119 0.02167 0.02173 0.02192 0.02213 Eigenvalues --- 0.02234 0.02251 0.02262 0.02326 0.02366 Eigenvalues --- 0.02487 0.02534 0.02588 0.02608 0.02723 Eigenvalues --- 0.03143 0.03499 0.03895 0.04922 0.05501 Eigenvalues --- 0.05798 0.05919 0.06455 0.06737 0.07501 Eigenvalues --- 0.07945 0.08589 0.09111 0.10048 0.11845 Eigenvalues --- 0.12803 0.13277 0.15270 0.15710 0.15871 Eigenvalues --- 0.15903 0.15971 0.16000 0.16020 0.16091 Eigenvalues --- 0.16349 0.17672 0.19482 0.20390 0.20748 Eigenvalues --- 0.21998 0.22302 0.22410 0.22902 0.23464 Eigenvalues --- 0.23987 0.24134 0.24412 0.24901 0.24975 Eigenvalues --- 0.25250 0.25887 0.26082 0.26724 0.28195 Eigenvalues --- 0.28731 0.29716 0.31063 0.31611 0.32419 Eigenvalues --- 0.33154 0.33659 0.34409 0.34789 0.35006 Eigenvalues --- 0.35197 0.35311 0.35359 0.35417 0.35472 Eigenvalues --- 0.35516 0.35612 0.35672 0.35880 0.35939 Eigenvalues --- 0.36071 0.36223 0.36565 0.39596 0.42314 Eigenvalues --- 0.42730 0.43175 0.45384 0.46247 0.46313 Eigenvalues --- 0.47049 0.48224 0.48712 0.49297 0.49625 Eigenvalues --- 0.50913 0.51697 0.51787 0.52470 0.54010 Eigenvalues --- 0.55078 0.56007 0.59116 0.59703 0.64518 Eigenvalues --- 0.66268 0.69952 1.18714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.11038927D-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: 0.33975 0.66025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 -0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 0.00000 -0.00000 2.74666 R13 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0.00000 -0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.853265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704799 5.287708 7.303585 2 9 0 -1.133235 7.890980 3.766148 3 9 0 3.822600 9.715659 3.919586 4 8 0 3.136760 5.682793 4.877085 5 1 0 3.383841 5.429995 3.961533 6 7 0 5.344243 7.383666 0.976039 7 7 0 4.519319 5.987256 2.532655 8 7 0 5.005885 7.108924 3.116841 9 7 0 2.010132 7.549705 8.469476 10 7 0 -0.422626 9.362528 15.450264 11 6 0 4.742443 6.202936 1.250426 12 6 0 5.487712 7.927059 2.170917 13 6 0 4.928924 7.269550 4.559359 14 6 0 3.522457 6.995624 5.054909 15 6 0 2.376019 8.048014 4.911735 16 6 0 1.037594 7.525828 4.551430 17 6 0 0.081574 8.356601 4.102360 18 6 0 0.274804 9.788491 4.207925 19 6 0 1.550899 10.215999 4.186967 20 6 0 2.585964 9.400618 4.372452 21 6 0 3.025143 7.624230 6.286463 22 6 0 2.275307 6.935003 7.356406 23 6 0 1.066979 5.490195 8.883086 24 6 0 1.322292 6.746501 9.352206 25 6 0 0.939915 7.292737 10.667429 26 6 0 0.257185 6.517372 11.611106 27 6 0 -0.095436 7.044536 12.840488 28 6 0 0.233001 8.368268 13.148857 29 6 0 0.915173 9.152641 12.215173 30 6 0 1.262813 8.615132 10.987741 31 6 0 -0.129881 8.918744 14.422281 32 1 0 4.461213 5.483680 0.494686 33 1 0 5.921485 8.890492 2.393954 34 1 0 0.833427 6.470133 4.665988 35 1 0 -0.580703 10.406741 4.473382 36 1 0 3.628628 8.430183 6.690207 37 1 0 0.550488 4.677663 9.371303 38 1 0 -0.004111 5.489107 11.389825 39 1 0 -0.624133 6.436035 13.564876 40 1 0 1.169477 10.178701 12.454594 41 1 0 1.791049 9.216231 10.258645 42 1 0 5.264839 8.271432 4.807237 43 1 0 5.590741 6.540310 5.033376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229237 0.000000 3 F 5.961818 5.283304 0.000000 4 O 2.845085 4.933876 4.201332 0.000000 5 H 3.742826 5.147679 4.308269 0.981423 0.000000 6 N 7.594500 7.071054 4.051921 4.794174 4.071017 7 N 5.583249 6.090735 4.038562 2.738708 1.908283 8 N 5.634077 6.222701 2.973151 2.936995 2.482606 9 N 2.563037 5.667320 5.355174 4.202371 5.167378 10 N 9.354062 11.797839 12.292404 11.747417 12.725760 11 C 6.834154 6.610745 4.506634 4.000178 3.129431 12 C 6.900789 6.810507 3.004918 4.229309 3.723964 13 C 4.674768 6.145335 2.759839 2.414663 2.475609 14 C 3.358184 4.913048 2.962707 1.379822 1.914649 15 C 3.713593 3.694848 2.420329 2.484793 2.961859 16 C 3.609530 2.337200 3.598728 2.812353 3.200839 17 C 4.722373 1.343727 3.984435 4.133232 4.414728 18 C 5.646684 2.403808 3.560238 5.049289 5.359413 19 C 5.833099 3.575945 2.341465 4.851925 5.129944 20 C 5.126794 4.059441 1.354107 3.792131 4.070787 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744090 5.042024 4.683790 2.908120 3.875443 23 C 1.715412 6.065292 7.077028 4.513218 5.439960 24 C 2.543862 6.208341 6.676886 4.944743 5.919673 25 C 3.990067 7.230735 7.727471 6.398917 7.376424 26 C 4.707695 8.084765 9.060943 7.371262 8.335126 27 C 6.081495 9.172630 10.102890 8.701564 9.672019 28 C 6.769286 9.493663 9.994004 9.168740 10.147323 29 C 6.299595 8.784861 8.808341 8.415629 9.384827 30 C 4.983984 7.643091 7.597531 7.032098 8.000716 31 C 8.199165 10.752497 11.250057 10.594956 11.573455 32 H 7.348288 6.913422 5.481552 4.582493 3.630790 33 H 7.407089 7.256103 2.722824 4.920363 4.568587 34 H 3.018996 2.587717 4.475009 2.443320 2.843019 35 H 6.279973 2.671053 4.491476 6.024798 6.383384 36 H 3.735304 5.613929 3.060460 3.328287 4.062845 37 H 2.445413 6.676683 8.112295 5.281769 6.153007 38 H 4.433767 8.072444 9.397442 7.233143 8.164633 39 H 6.778372 9.919229 11.115798 9.496809 10.454672 40 H 7.123290 9.274979 8.949850 9.027847 9.979263 41 H 4.916616 7.242945 6.675350 6.577029 7.518391 42 H 5.273353 6.493379 2.225706 3.351813 3.511002 43 H 4.671553 6.974384 3.801275 2.604185 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631977 6.149758 0.000000 10 N 15.705919 14.236570 13.662386 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436852 12 C 1.320452 2.198062 1.340252 7.204707 14.605949 13 C 3.609113 2.433019 1.453472 4.887417 12.313873 14 C 4.484046 2.893494 2.443257 3.775367 11.367908 15 C 4.974074 3.807950 3.319597 3.611053 10.982758 16 C 5.599183 4.308720 4.240187 4.037015 11.148556 17 C 6.198078 5.269853 5.174629 4.841706 11.403554 18 C 6.475143 5.939009 5.545599 5.117063 11.272003 19 C 5.720282 5.424992 4.768229 5.065560 11.466695 20 C 4.817865 4.332869 3.561522 4.532446 11.479155 21 C 5.799716 4.359280 3.772981 2.408598 9.944046 22 C 7.094275 5.403923 5.045811 1.298885 8.870303 23 C 9.187035 7.245254 7.168323 2.302650 7.767993 24 C 9.313552 7.569922 7.251206 1.377489 6.861097 25 C 10.645629 8.982816 8.577721 2.458129 5.386656 26 C 11.820883 10.043161 9.749493 3.742776 4.826613 27 C 13.056426 11.343070 10.980753 4.877946 3.505863 28 C 13.239023 11.693823 11.180685 5.071967 2.591308 29 C 12.209179 10.805586 10.182845 4.218837 3.507076 30 C 10.881578 9.433931 8.844790 2.834657 4.828398 31 C 14.598764 13.098546 12.548487 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203909 33 H 2.148074 3.227087 2.129524 7.349038 14.523698 34 H 5.898960 4.286034 4.496367 4.125121 11.235846 35 H 7.515010 7.022001 6.627651 5.553723 11.027571 36 H 6.057248 4.903719 4.051112 2.561360 9.696419 37 H 10.039073 8.014597 8.054805 3.345517 7.736194 38 H 11.859223 9.957863 9.806433 4.102643 5.627230 39 H 13.964180 12.180575 11.887443 5.843177 3.487070 40 H 12.529889 11.279828 10.551549 4.847627 3.489266 41 H 10.106941 8.806854 8.110566 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952373 12.116592 43 H 4.151384 2.776224 2.082903 5.064230 12.354638 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612092 1.516165 0.000000 15 C 4.733863 4.148415 2.692118 1.562800 0.000000 16 C 5.135424 5.062744 3.899768 2.590203 1.481175 17 C 5.873287 5.756849 4.988721 3.820901 2.452508 18 C 6.446922 5.898198 5.303716 4.366318 2.817750 19 C 5.908799 4.980181 4.497921 3.874426 2.430282 20 C 4.962118 3.929157 3.172672 2.669600 1.471204 21 C 5.507347 4.805588 2.594816 1.469419 1.578237 22 C 6.626136 6.180050 3.870023 2.618386 2.688002 23 C 8.501444 8.398476 6.064268 4.790681 4.901801 24 C 8.810888 8.385426 6.021027 4.834206 4.745742 25 C 10.214052 9.657927 7.295290 6.185320 5.980038 26 C 11.294251 10.884061 8.492235 7.339921 7.191237 27 C 12.587411 12.074359 9.688752 8.585265 8.365416 28 C 12.907223 12.178745 9.850805 8.844018 8.517351 29 C 11.982255 11.103929 8.846904 7.919597 7.529573 30 C 10.617995 9.801000 7.521639 6.551892 6.203120 31 C 14.304298 13.514315 11.206631 10.236485 9.873611 32 H 1.080538 3.135850 4.464264 4.895189 5.516716 33 H 3.149724 1.079865 2.881252 4.052968 4.429370 34 H 5.197872 5.478174 4.174151 2.767360 2.220290 35 H 7.509680 6.948081 6.340769 5.367477 3.807618 36 H 5.982678 4.912566 2.752881 2.177942 2.208630 37 H 9.265397 9.315595 7.003098 5.730339 5.880440 38 H 11.218143 11.004181 8.611624 7.405230 7.360616 39 H 13.435034 13.015379 10.612753 9.482978 9.299260 40 H 12.413951 11.378535 9.215820 8.391890 7.930340 41 H 9.946793 8.985468 6.791001 5.916734 5.504214 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182351 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737817 4.070468 3.646717 2.647994 22 C 3.122323 4.173994 4.696524 4.618987 3.883265 23 C 4.786221 5.660623 6.400001 6.679890 6.159914 24 C 4.871946 5.629626 6.067500 6.226506 5.782660 25 C 6.121219 6.705870 6.956749 7.135486 6.839546 26 C 7.173914 7.732714 8.093677 8.394723 8.132307 27 C 8.379970 8.837858 9.065733 9.362266 9.189595 28 C 8.675992 9.047772 9.053123 9.244806 9.144805 29 C 7.835462 8.194285 8.057940 8.123236 8.022550 30 C 6.531723 6.990753 6.951174 6.992588 6.791889 31 C 10.036778 10.337383 10.259303 10.453207 10.421472 32 H 5.687592 6.360048 7.060138 6.670660 5.822030 33 H 5.510844 6.108048 5.998491 4.906515 3.911570 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391351 4.388036 3.711106 2.720456 37 H 5.619653 6.443308 7.270284 7.651884 7.172027 38 H 7.210897 7.831795 8.375093 8.754583 8.441086 39 H 9.229908 9.681209 9.979958 10.342343 10.178120 40 H 8.337573 8.617621 8.304230 8.276504 8.242139 41 H 5.999789 6.446791 6.264000 6.158123 5.942488 42 H 4.300112 5.231667 5.249865 4.237856 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049095 9.481730 10.915903 33 H 5.014364 6.460997 8.788463 8.612000 9.788731 34 H 2.959983 3.087631 4.335751 4.719746 6.058491 35 H 4.902220 5.340561 6.806818 6.389184 7.097572 36 H 1.084787 2.123879 4.473734 3.903871 4.933686 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929261 6.142960 5.894766 4.629056 3.402270 41 H 4.453727 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478415 6.206919 7.348787 43 H 3.054079 4.067475 6.032200 6.075728 7.344310 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252099 13.650152 12.783015 11.407890 33 H 11.075734 12.195940 12.177828 11.026704 9.779172 34 H 6.969142 8.247131 8.713351 8.012035 6.689540 35 H 8.171680 9.030414 8.948819 7.984093 7.003233 36 H 6.264241 7.322201 7.297142 6.197582 4.909184 37 H 2.913293 4.249065 5.290679 5.314698 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628207 9.735037 9.742248 8.635603 7.371090 43 H 8.468404 9.671497 9.894839 8.958985 7.647896 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464786 4.164851 0.000000 34 H 10.104895 5.615486 6.075246 0.000000 35 H 10.069656 8.092432 6.992959 4.187331 0.000000 36 H 8.611042 6.910829 4.891510 3.968930 5.151656 37 H 6.630389 9.733332 9.761093 5.043113 7.621782 38 H 4.579740 11.774684 11.296362 6.846448 8.506043 39 H 2.672691 14.056940 13.177972 9.017529 9.920869 40 H 2.673503 13.263413 11.200782 8.633005 8.174037 41 H 4.595033 10.788726 8.889318 6.303642 6.364887 42 H 11.044053 5.197641 2.576500 4.785608 6.232284 43 H 11.248734 4.794998 3.549549 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628207 2.245096 0.000000 39 H 8.326084 4.696558 2.451927 0.000000 40 H 6.506373 6.336502 4.950084 4.296198 0.000000 41 H 4.090027 4.788003 4.288779 4.949116 2.476871 42 H 2.499593 7.481376 8.878831 10.711905 8.882102 43 H 3.188510 6.905882 8.532985 10.555663 9.373363 41 42 43 41 H 0.000000 42 H 6.532819 0.000000 43 H 6.992972 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193391 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029752214 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000001 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2301 1638. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2176 1835. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001094 0.000000125 -0.000000439 2 9 0.000000523 0.000001915 -0.000000401 3 9 0.000001296 -0.000000306 0.000000553 4 8 -0.000000578 -0.000000091 -0.000000157 5 1 -0.000000532 -0.000000054 -0.000000134 6 7 0.000000709 -0.000000456 0.000000428 7 7 -0.000000106 -0.000000419 0.000000090 8 7 0.000000380 -0.000000652 0.000000287 9 7 -0.000000195 -0.000000180 0.000000052 10 7 -0.000000350 -0.000000196 -0.000000079 11 6 0.000000184 -0.000000236 0.000000119 12 6 0.000000711 -0.000000689 0.000000450 13 6 0.000000118 -0.000000837 0.000000292 14 6 -0.000000003 -0.000000362 0.000000088 15 6 0.000000456 0.000000257 0.000000143 16 6 0.000000310 0.000000818 -0.000000164 17 6 0.000000706 0.000001274 -0.000000173 18 6 0.000001343 0.000001347 0.000000057 19 6 0.000001567 0.000000635 0.000000350 20 6 0.000001157 0.000000245 0.000000322 21 6 0.000000076 -0.000000269 0.000000113 22 6 -0.000000355 -0.000000144 -0.000000087 23 6 -0.000001185 0.000000214 -0.000000478 24 6 -0.000000690 0.000000010 -0.000000254 25 6 -0.000000628 -0.000000038 -0.000000215 26 6 -0.000001128 0.000000138 -0.000000483 27 6 -0.000001088 0.000000053 -0.000000399 28 6 -0.000000484 -0.000000122 -0.000000142 29 6 0.000000044 -0.000000255 0.000000079 30 6 -0.000000064 -0.000000293 0.000000025 31 6 -0.000000450 -0.000000124 -0.000000045 32 1 -0.000000046 -0.000000032 -0.000000010 33 1 0.000001165 -0.000000969 0.000000706 34 1 -0.000000184 0.000000924 -0.000000366 35 1 0.000001526 0.000001584 0.000000078 36 1 0.000000390 -0.000000601 0.000000329 37 1 -0.000001604 0.000000330 -0.000000670 38 1 -0.000001562 0.000000271 -0.000000633 39 1 -0.000001435 0.000000209 -0.000000559 40 1 0.000000433 -0.000000428 0.000000292 41 1 0.000000295 -0.000000365 0.000000218 42 1 0.000000586 -0.000001014 0.000000524 43 1 -0.000000217 -0.000001216 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000066 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 88 104 106 150 DE= -2.73D-11 DEPred=-1.85D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00206 0.00276 0.00466 0.00759 Eigenvalues --- 0.01100 0.01296 0.01547 0.01644 0.01832 Eigenvalues --- 0.01901 0.02000 0.02016 0.02043 0.02084 Eigenvalues --- 0.02120 0.02168 0.02173 0.02201 0.02217 Eigenvalues --- 0.02234 0.02255 0.02273 0.02329 0.02381 Eigenvalues --- 0.02481 0.02532 0.02591 0.02608 0.02737 Eigenvalues --- 0.03328 0.03610 0.03848 0.04881 0.05560 Eigenvalues --- 0.05798 0.05941 0.06451 0.06741 0.07531 Eigenvalues --- 0.08019 0.08581 0.09171 0.10012 0.11884 Eigenvalues --- 0.12961 0.13482 0.15261 0.15728 0.15860 Eigenvalues --- 0.15915 0.15969 0.16000 0.16019 0.16096 Eigenvalues --- 0.16356 0.17739 0.19631 0.20591 0.20985 Eigenvalues --- 0.21989 0.22308 0.22471 0.22992 0.23526 Eigenvalues --- 0.24019 0.24165 0.24410 0.24902 0.24976 Eigenvalues --- 0.25309 0.25914 0.26176 0.26829 0.28528 Eigenvalues --- 0.28858 0.29832 0.31101 0.31658 0.32445 Eigenvalues --- 0.33174 0.33902 0.34444 0.34785 0.35029 Eigenvalues --- 0.35243 0.35296 0.35375 0.35422 0.35473 Eigenvalues --- 0.35534 0.35612 0.35675 0.35886 0.35962 Eigenvalues --- 0.36072 0.36230 0.36632 0.39826 0.42331 Eigenvalues --- 0.42733 0.43263 0.45450 0.46286 0.46381 Eigenvalues --- 0.47122 0.48295 0.48743 0.49334 0.49521 Eigenvalues --- 0.51004 0.51692 0.51825 0.53046 0.54070 Eigenvalues --- 0.55284 0.56010 0.59150 0.59768 0.64651 Eigenvalues --- 0.66776 0.73486 1.19373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.40367018D-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: 0.46849 0.53151 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 -0.00000 0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 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-0.00000 0.00000 -0.00000 0.00182 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D99 3.13993 -0.00000 0.00000 -0.00000 0.00000 3.13993 D100 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.254652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704789 5.287713 7.303582 2 9 0 -1.133235 7.890972 3.766133 3 9 0 3.822597 9.715660 3.919585 4 8 0 3.136761 5.682795 4.877087 5 1 0 3.383845 5.429995 3.961537 6 7 0 5.344244 7.383666 0.976043 7 7 0 4.519327 5.987254 2.532660 8 7 0 5.005888 7.108925 3.116845 9 7 0 2.010130 7.549707 8.469476 10 7 0 -0.422612 9.362522 15.450273 11 6 0 4.742450 6.202933 1.250431 12 6 0 5.487711 7.927062 2.170920 13 6 0 4.928923 7.269553 4.559363 14 6 0 3.522455 6.995626 5.054910 15 6 0 2.376016 8.048014 4.911732 16 6 0 1.037593 7.525826 4.551423 17 6 0 0.081573 8.356596 4.102348 18 6 0 0.274801 9.788487 4.207911 19 6 0 1.550894 10.215997 4.186957 20 6 0 2.585960 9.400618 4.372448 21 6 0 3.025138 7.624233 6.286462 22 6 0 2.275302 6.935006 7.356405 23 6 0 1.066971 5.490199 8.883084 24 6 0 1.322288 6.746503 9.352206 25 6 0 0.939914 7.292737 10.667431 26 6 0 0.257179 6.517375 11.611104 27 6 0 -0.095438 7.044537 12.840489 28 6 0 0.233008 8.368265 13.148862 29 6 0 0.915186 9.152636 12.215181 30 6 0 1.262822 8.615129 10.987746 31 6 0 -0.129870 8.918740 14.422288 32 1 0 4.461224 5.483675 0.494693 33 1 0 5.921479 8.890497 2.393956 34 1 0 0.833427 6.470131 4.665984 35 1 0 -0.580709 10.406736 4.473363 36 1 0 3.628620 8.430188 6.690206 37 1 0 0.550480 4.677667 9.371300 38 1 0 -0.004125 5.489112 11.389819 39 1 0 -0.624139 6.436037 13.564874 40 1 0 1.169497 10.178694 12.454605 41 1 0 1.791062 9.216227 10.258653 42 1 0 5.264836 8.271437 4.807240 43 1 0 5.590739 6.540315 5.033382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229233 0.000000 3 F 5.961816 5.283304 0.000000 4 O 2.845085 4.933875 4.201331 0.000000 5 H 3.742825 5.147679 4.308269 0.981423 0.000000 6 N 7.594498 7.071047 4.051919 4.794173 4.071015 7 N 5.583250 6.090736 4.038565 2.738709 1.908283 8 N 5.634078 6.222700 2.973152 2.936994 2.482606 9 N 2.563037 5.667330 5.355174 4.202370 5.167378 10 N 9.354062 11.797862 12.292407 11.747416 12.725759 11 C 6.834153 6.610742 4.506635 4.000177 3.129430 12 C 6.900788 6.810501 3.004915 4.229307 3.723963 13 C 4.674769 6.145334 2.759839 2.414663 2.475608 14 C 3.358184 4.913048 2.962707 1.379822 1.914649 15 C 3.713591 3.694848 2.420329 2.484793 2.961860 16 C 3.609526 2.337200 3.598728 2.812353 3.200840 17 C 4.722369 1.343727 3.984434 4.133232 4.414728 18 C 5.646681 2.403808 3.560238 5.049289 5.359413 19 C 5.833096 3.575945 2.341464 4.851924 5.129945 20 C 5.126792 4.059441 1.354107 3.792130 4.070788 21 C 2.870049 4.869833 3.257624 2.401662 3.216929 22 C 1.744090 5.042028 4.683790 2.908119 3.875443 23 C 1.715412 6.065295 7.077027 4.513217 5.439959 24 C 2.543862 6.208350 6.676886 4.944742 5.919673 25 C 3.990067 7.230750 7.727472 6.398916 7.376424 26 C 4.707695 8.084775 9.060943 7.371262 8.335126 27 C 6.081495 9.172644 10.102891 8.701563 9.672019 28 C 6.769286 9.493683 9.994007 9.168740 10.147322 29 C 6.299595 8.784886 8.808344 8.415628 9.384827 30 C 4.983984 7.643114 7.597534 7.032097 8.000715 31 C 8.199164 10.752519 11.250059 10.594955 11.573455 32 H 7.348286 6.913420 5.481554 4.582492 3.630790 33 H 7.407088 7.256095 2.722819 4.920361 4.568585 34 H 3.018992 2.587717 4.475009 2.443319 2.843020 35 H 6.279971 2.671053 4.491476 6.024798 6.383385 36 H 3.735305 5.613931 3.060458 3.328287 4.062845 37 H 2.445413 6.676685 8.112294 5.281768 6.153007 38 H 4.433766 8.072448 9.397441 7.233143 8.164632 39 H 6.778372 9.919240 11.115799 9.496809 10.454671 40 H 7.123290 9.275008 8.949855 9.027846 9.979263 41 H 4.916616 7.242971 6.675354 6.577028 7.518390 42 H 5.273354 6.493379 2.225705 3.351813 3.511001 43 H 4.671555 6.974383 3.801274 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631977 6.149757 0.000000 10 N 15.705917 14.236570 13.662384 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204705 14.605946 13 C 3.609113 2.433019 1.453472 4.887415 12.313869 14 C 4.484044 2.893495 2.443257 3.775367 11.367907 15 C 4.974072 3.807952 3.319598 3.611056 10.982763 16 C 5.599179 4.308722 4.240187 4.037021 11.148568 17 C 6.198072 5.269855 5.174628 4.841715 11.403573 18 C 6.475137 5.939011 5.545598 5.117073 11.272024 19 C 5.720277 5.424994 4.768229 5.065566 11.466710 20 C 4.817862 4.332872 3.561522 4.532449 11.479163 21 C 5.799714 4.359281 3.772981 2.408598 9.944046 22 C 7.094274 5.403924 5.045811 1.298885 8.870303 23 C 9.187033 7.245254 7.168322 2.302650 7.767993 24 C 9.313550 7.569922 7.251205 1.377489 6.861097 25 C 10.645628 8.982816 8.577719 2.458129 5.386656 26 C 11.820881 10.043161 9.749492 3.742776 4.826613 27 C 13.056425 11.343070 10.980752 4.877946 3.505863 28 C 13.239022 11.693823 11.180683 5.071967 2.591308 29 C 12.209178 10.805585 10.182843 4.218837 3.507076 30 C 10.881577 9.433930 8.844788 2.834657 4.828398 31 C 14.598763 13.098545 12.548485 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203910 33 H 2.148074 3.227087 2.129524 7.349035 14.523694 34 H 5.898956 4.286036 4.496367 4.125127 11.235856 35 H 7.515003 7.022003 6.627651 5.553735 11.027598 36 H 6.057247 4.903720 4.051112 2.561359 9.696417 37 H 10.039071 8.014597 8.054805 3.345516 7.736193 38 H 11.859221 9.957863 9.806433 4.102643 5.627230 39 H 13.964178 12.180574 11.887442 5.843177 3.487070 40 H 12.529888 11.279828 10.551546 4.847627 3.489266 41 H 10.106940 8.806853 8.110564 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116587 43 H 4.151385 2.776222 2.082902 5.064226 12.354629 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733863 4.148412 2.692118 1.562800 0.000000 16 C 5.135423 5.062740 3.899768 2.590203 1.481175 17 C 5.873285 5.756843 4.988720 3.820901 2.452508 18 C 6.446920 5.898192 5.303716 4.366319 2.817750 19 C 5.908798 4.980176 4.497921 3.874426 2.430282 20 C 4.962119 3.929153 3.172672 2.669600 1.471204 21 C 5.507347 4.805586 2.594816 1.469419 1.578237 22 C 6.626135 6.180048 3.870022 2.618385 2.688002 23 C 8.501443 8.398475 6.064267 4.790681 4.901801 24 C 8.810887 8.385424 6.021025 4.834206 4.745744 25 C 10.214051 9.657925 7.295288 6.185319 5.980042 26 C 11.294250 10.884060 8.492233 7.339920 7.191239 27 C 12.587410 12.074357 9.688750 8.585265 8.365419 28 C 12.907222 12.178742 9.850801 8.844018 8.517356 29 C 11.982255 11.103926 8.846899 7.919597 7.529580 30 C 10.617995 9.800997 7.521635 6.551891 6.203126 31 C 14.304297 13.514313 11.206627 10.236484 9.873616 32 H 1.080538 3.135850 4.464263 4.895189 5.516717 33 H 3.149724 1.079865 2.881252 4.052965 4.429366 34 H 5.197871 5.478170 4.174151 2.767360 2.220290 35 H 7.509679 6.948075 6.340769 5.367478 3.807618 36 H 5.982678 4.912565 2.752881 2.177942 2.208629 37 H 9.265396 9.315593 7.003098 5.730339 5.880439 38 H 11.218142 11.004179 8.611624 7.405229 7.360616 39 H 13.435033 13.015377 10.612751 9.482977 9.299262 40 H 12.413951 11.378532 9.215814 8.391889 7.930348 41 H 9.946793 8.985465 6.790996 5.916733 5.504222 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891547 3.182353 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737818 4.070470 3.646718 2.647994 22 C 3.122325 4.173997 4.696527 4.618989 3.883266 23 C 4.786222 5.660625 6.400004 6.679892 6.159914 24 C 4.871951 5.629634 6.067509 6.226511 5.782663 25 C 6.121227 6.705882 6.956762 7.135494 6.839550 26 C 7.173919 7.732722 8.093686 8.394728 8.132310 27 C 8.379976 8.837869 9.065745 9.362274 9.189599 28 C 8.676002 9.047788 9.053142 9.244819 9.144812 29 C 7.835475 8.194305 8.057962 8.123252 8.022558 30 C 6.531735 6.990772 6.951195 6.992603 6.791897 31 C 10.036789 10.337401 10.259323 10.453221 10.421479 32 H 5.687592 6.360047 7.060138 6.670660 5.822031 33 H 5.510838 6.108041 5.998483 4.906507 3.911564 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391352 4.388037 3.711107 2.720456 37 H 5.619653 6.443310 7.270286 7.651884 7.172027 38 H 7.210897 7.831797 8.375096 8.754584 8.441086 39 H 9.229912 9.681217 9.979968 10.342349 10.178123 40 H 8.337589 8.617645 8.304258 8.276524 8.242150 41 H 5.999804 6.446814 6.264025 6.158142 5.942498 42 H 4.300112 5.231667 5.249866 4.237856 2.939468 43 H 4.683445 5.875084 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049094 9.481730 10.915903 33 H 5.014361 6.460994 8.788461 8.611998 9.788728 34 H 2.959983 3.087633 4.335752 4.719751 6.058497 35 H 4.902222 5.340565 6.806822 6.389195 7.097588 36 H 1.084787 2.123878 4.473734 3.903870 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929261 6.142960 5.894766 4.629056 3.402270 41 H 4.453727 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478415 6.206918 7.348785 43 H 3.054079 4.067474 6.032199 6.075725 7.344305 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252099 13.650153 12.783016 11.407890 33 H 11.075731 12.195938 12.177825 11.026701 9.779169 34 H 6.969146 8.247137 8.713360 8.012047 6.689550 35 H 8.171691 9.030429 8.948842 7.984122 7.003260 36 H 6.264240 7.322200 7.297140 6.197580 4.909181 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628206 9.735035 9.742245 8.635598 7.371086 43 H 8.468401 9.671492 9.894832 8.958976 7.647887 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464783 4.164851 0.000000 34 H 10.104905 5.615485 6.075241 0.000000 35 H 10.069681 8.092431 6.992951 4.187331 0.000000 36 H 8.611040 6.910829 4.891508 3.968930 5.151658 37 H 6.630389 9.733331 9.761091 5.043113 7.621785 38 H 4.579740 11.774683 11.296360 6.846449 8.506047 39 H 2.672691 14.056940 13.177970 9.017534 9.920882 40 H 2.673503 13.263415 11.200778 8.633018 8.174071 41 H 4.595033 10.788727 8.889314 6.303655 6.364918 42 H 11.044049 5.197641 2.576500 4.785608 6.232285 43 H 11.248726 4.794997 3.549551 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628207 2.245095 0.000000 39 H 8.326083 4.696558 2.451927 0.000000 40 H 6.506370 6.336502 4.950084 4.296197 0.000000 41 H 4.090023 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481376 8.878831 10.711904 8.882096 43 H 3.188510 6.905882 8.532985 10.555659 9.373352 41 42 43 41 H 0.000000 42 H 6.532813 0.000000 43 H 6.992962 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193389 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028102925 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000002 0.000000 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2577 1435. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3317 1218. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001051 0.000000116 -0.000000390 2 9 0.000000556 0.000001926 -0.000000374 3 9 0.000001340 -0.000000279 0.000000540 4 8 -0.000000566 -0.000000139 -0.000000132 5 1 -0.000000551 -0.000000064 -0.000000169 6 7 0.000000720 -0.000000480 0.000000360 7 7 -0.000000137 -0.000000340 0.000000059 8 7 0.000000295 -0.000000665 0.000000275 9 7 -0.000000250 -0.000000162 -0.000000022 10 7 -0.000000381 -0.000000180 -0.000000093 11 6 0.000000121 -0.000000254 0.000000147 12 6 0.000000811 -0.000000746 0.000000542 13 6 0.000000182 -0.000000860 0.000000320 14 6 -0.000000001 -0.000000299 0.000000056 15 6 0.000000466 0.000000205 0.000000062 16 6 0.000000281 0.000000861 -0.000000184 17 6 0.000000723 0.000001408 -0.000000172 18 6 0.000001297 0.000001177 0.000000132 19 6 0.000001472 0.000000747 0.000000319 20 6 0.000001152 0.000000201 0.000000333 21 6 0.000000105 -0.000000310 0.000000165 22 6 -0.000000365 -0.000000107 -0.000000087 23 6 -0.000001167 0.000000177 -0.000000467 24 6 -0.000000696 -0.000000014 -0.000000258 25 6 -0.000000627 -0.000000041 -0.000000211 26 6 -0.000001085 0.000000093 -0.000000402 27 6 -0.000001024 0.000000094 -0.000000384 28 6 -0.000000508 -0.000000109 -0.000000131 29 6 -0.000000050 -0.000000271 0.000000086 30 6 -0.000000109 -0.000000226 0.000000033 31 6 -0.000000409 -0.000000160 -0.000000113 32 1 -0.000000066 -0.000000009 -0.000000019 33 1 0.000001185 -0.000000949 0.000000699 34 1 -0.000000187 0.000000920 -0.000000356 35 1 0.000001583 0.000001568 0.000000073 36 1 0.000000418 -0.000000603 0.000000320 37 1 -0.000001601 0.000000325 -0.000000669 38 1 -0.000001506 0.000000252 -0.000000607 39 1 -0.000001391 0.000000189 -0.000000556 40 1 0.000000382 -0.000000417 0.000000254 41 1 0.000000263 -0.000000346 0.000000199 42 1 0.000000583 -0.000001022 0.000000519 43 1 -0.000000210 -0.000001206 0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000630 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 0.000000028 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 88 104 106 151 DE= 4.27D-11 DEPred=-1.25D-11 R=-3.41D+00 Trust test=-3.41D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00112 0.00184 0.00288 0.00479 0.00751 Eigenvalues --- 0.01096 0.01287 0.01558 0.01648 0.01832 Eigenvalues --- 0.01892 0.01999 0.02014 0.02047 0.02081 Eigenvalues --- 0.02120 0.02167 0.02173 0.02200 0.02218 Eigenvalues --- 0.02234 0.02253 0.02276 0.02331 0.02400 Eigenvalues --- 0.02495 0.02534 0.02590 0.02611 0.02743 Eigenvalues --- 0.03367 0.03542 0.03916 0.04910 0.05557 Eigenvalues --- 0.05801 0.05937 0.06499 0.06743 0.07503 Eigenvalues --- 0.08017 0.08584 0.09139 0.09995 0.11861 Eigenvalues --- 0.12835 0.13300 0.15270 0.15727 0.15869 Eigenvalues --- 0.15903 0.15971 0.16000 0.16019 0.16094 Eigenvalues --- 0.16365 0.17728 0.19618 0.20563 0.20985 Eigenvalues --- 0.21996 0.22303 0.22478 0.22995 0.23489 Eigenvalues --- 0.24020 0.24165 0.24412 0.24901 0.24976 Eigenvalues --- 0.25323 0.25897 0.26109 0.26791 0.28535 Eigenvalues --- 0.28719 0.29831 0.31092 0.31641 0.32435 Eigenvalues --- 0.33172 0.33744 0.34413 0.34785 0.35005 Eigenvalues --- 0.35208 0.35290 0.35363 0.35417 0.35472 Eigenvalues --- 0.35521 0.35611 0.35672 0.35881 0.35960 Eigenvalues --- 0.36072 0.36234 0.36583 0.39811 0.42322 Eigenvalues --- 0.42733 0.43357 0.45508 0.46280 0.46370 Eigenvalues --- 0.47094 0.48270 0.48724 0.49327 0.49567 Eigenvalues --- 0.50949 0.51707 0.51815 0.52814 0.54079 Eigenvalues --- 0.55235 0.56017 0.59150 0.59737 0.64557 Eigenvalues --- 0.66115 0.69981 1.18527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.39333147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73428 0.26572 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 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-0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000015 0.000004 NO Predicted change in Energy=-3.953158D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704810 5.287705 7.303587 2 9 0 -1.133243 7.890975 3.766174 3 9 0 3.822590 9.715657 3.919572 4 8 0 3.136766 5.682792 4.877085 5 1 0 3.383845 5.429995 3.961532 6 7 0 5.344246 7.383665 0.976034 7 7 0 4.519319 5.987258 2.532651 8 7 0 5.005885 7.108927 3.116836 9 7 0 2.010137 7.549705 8.469475 10 7 0 -0.422639 9.362534 15.450256 11 6 0 4.742445 6.202937 1.250421 12 6 0 5.487714 7.927060 2.170912 13 6 0 4.928925 7.269554 4.559354 14 6 0 3.522460 6.995624 5.054907 15 6 0 2.376020 8.048011 4.911735 16 6 0 1.037593 7.525824 4.551437 17 6 0 0.081568 8.356596 4.102378 18 6 0 0.274798 9.788487 4.207947 19 6 0 1.550892 10.215995 4.186978 20 6 0 2.585960 9.400616 4.372452 21 6 0 3.025148 7.624229 6.286463 22 6 0 2.275314 6.935001 7.356406 23 6 0 1.066987 5.490193 8.883087 24 6 0 1.322297 6.746500 9.352206 25 6 0 0.939916 7.292737 10.667427 26 6 0 0.257170 6.517379 11.611096 27 6 0 -0.095455 7.044544 12.840477 28 6 0 0.232995 8.368271 13.148852 29 6 0 0.915186 9.152637 12.215175 30 6 0 1.262828 8.615128 10.987744 31 6 0 -0.129891 8.918749 14.422274 32 1 0 4.461215 5.483680 0.494683 33 1 0 5.921488 8.890493 2.393948 34 1 0 0.833430 6.470128 4.665993 35 1 0 -0.580707 10.406735 4.473415 36 1 0 3.628633 8.430183 6.690205 37 1 0 0.550499 4.677660 9.371304 38 1 0 -0.004139 5.489118 11.389810 39 1 0 -0.624166 6.436047 13.564858 40 1 0 1.169500 10.178694 12.454601 41 1 0 1.791077 9.216222 10.258655 42 1 0 5.264837 8.271438 4.807229 43 1 0 5.590745 6.540317 5.033371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229230 0.000000 3 F 5.961821 5.283302 0.000000 4 O 2.845085 4.933880 4.201331 0.000000 5 H 3.742825 5.147686 4.308266 0.981423 0.000000 6 N 7.594503 7.071076 4.051918 4.794177 4.071019 7 N 5.583250 6.090746 4.038557 2.738709 1.908284 8 N 5.634078 6.222711 2.973149 2.936996 2.482607 9 N 2.563037 5.667305 5.355180 4.202371 5.167378 10 N 9.354062 11.797805 12.292410 11.747417 12.725760 11 C 6.834156 6.610763 4.506628 4.000180 3.129433 12 C 6.900791 6.810525 3.004918 4.229311 3.723966 13 C 4.674769 6.145339 2.759841 2.414664 2.475610 14 C 3.358184 4.913050 2.962709 1.379822 1.914648 15 C 3.713592 3.694848 2.420329 2.484793 2.961859 16 C 3.609527 2.337200 3.598726 2.812355 3.200841 17 C 4.722367 1.343727 3.984433 4.133235 4.414733 18 C 5.646677 2.403808 3.560238 5.049291 5.359417 19 C 5.833094 3.575944 2.341465 4.851925 5.129946 20 C 5.126794 4.059441 1.354107 3.792131 4.070787 21 C 2.870049 4.869828 3.257630 2.401662 3.216929 22 C 1.744090 5.042015 4.683795 2.908120 3.875443 23 C 1.715412 6.065276 7.077032 4.513218 5.439959 24 C 2.543862 6.208321 6.676891 4.944743 5.919673 25 C 3.990067 7.230711 7.727477 6.398917 7.376424 26 C 4.707695 8.084727 9.060946 7.371263 8.335127 27 C 6.081495 9.172591 10.102894 8.701565 9.672019 28 C 6.769286 9.493632 9.994010 9.168741 10.147323 29 C 6.299595 8.784843 8.808350 8.415629 9.384827 30 C 4.983984 7.643077 7.597540 7.032098 8.000715 31 C 8.199165 10.752465 11.250063 10.594956 11.573455 32 H 7.348290 6.913443 5.481545 4.582495 3.630792 33 H 7.407092 7.256120 2.722829 4.920365 4.568589 34 H 3.018995 2.587717 4.475006 2.443321 2.843020 35 H 6.279962 2.671055 4.491476 6.024799 6.383388 36 H 3.735304 5.613926 3.060469 3.328287 4.062845 37 H 2.445412 6.676666 8.112298 5.281768 6.153007 38 H 4.433767 8.072398 9.397443 7.233145 8.164634 39 H 6.778372 9.919182 11.115801 9.496810 10.454672 40 H 7.123290 9.274969 8.949861 9.027847 9.979263 41 H 4.916616 7.242944 6.675361 6.577028 7.518390 42 H 5.273353 6.493379 2.225709 3.351813 3.511002 43 H 4.671554 6.974388 3.801277 2.604187 2.692966 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203384 6.631977 6.149759 0.000000 10 N 15.705922 14.236571 13.662389 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835434 15.436853 12 C 1.320452 2.198062 1.340251 7.204710 14.605952 13 C 3.609113 2.433020 1.453472 4.887418 12.313876 14 C 4.484048 2.893494 2.443258 3.775368 11.367908 15 C 4.974079 3.807949 3.319598 3.611051 10.982754 16 C 5.599194 4.308724 4.240191 4.037008 11.148544 17 C 6.198096 5.269862 5.174637 4.841693 11.403529 18 C 6.475163 5.939017 5.545607 5.117047 11.271972 19 C 5.720297 5.424996 4.768234 5.065549 11.466675 20 C 4.817872 4.332870 3.561523 4.532444 11.479149 21 C 5.799719 4.359280 3.772981 2.408598 9.944046 22 C 7.094279 5.403924 5.045812 1.298885 8.870303 23 C 9.187038 7.245255 7.168324 2.302650 7.767993 24 C 9.313555 7.569923 7.251208 1.377489 6.861097 25 C 10.645633 8.982817 8.577722 2.458129 5.386656 26 C 11.820886 10.043163 9.749497 3.742776 4.826613 27 C 13.056430 11.343072 10.980756 4.877946 3.505863 28 C 13.239026 11.693824 11.180687 5.071967 2.591308 29 C 12.209182 10.805586 10.182846 4.218836 3.507076 30 C 10.881581 9.433930 8.844790 2.834656 4.828398 31 C 14.598768 13.098547 12.548489 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594973 16.203910 33 H 2.148074 3.227087 2.129524 7.349041 14.523703 34 H 5.898967 4.286035 4.496369 4.125119 11.235838 35 H 7.515031 7.022009 6.627659 5.553701 11.027528 36 H 6.057250 4.903719 4.051112 2.561361 9.696421 37 H 10.039076 8.014597 8.054806 3.345517 7.736194 38 H 11.859227 9.957866 9.806438 4.102643 5.627230 39 H 13.964183 12.180577 11.887448 5.843177 3.487070 40 H 12.529891 11.279828 10.551548 4.847626 3.489266 41 H 10.106944 8.806853 8.110565 2.454879 5.645766 42 H 3.933510 3.308623 2.067830 4.952374 12.116595 43 H 4.151383 2.776226 2.082903 5.064230 12.354642 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073184 3.612095 1.516165 0.000000 15 C 4.733866 4.148419 2.692117 1.562799 0.000000 16 C 5.135431 5.062753 3.899769 2.590204 1.481176 17 C 5.873302 5.756864 4.988723 3.820902 2.452508 18 C 6.446937 5.898214 5.303717 4.366318 2.817749 19 C 5.908808 4.980193 4.497921 3.874426 2.430281 20 C 4.962122 3.929163 3.172672 2.669600 1.471204 21 C 5.507349 4.805590 2.594815 1.469419 1.578237 22 C 6.626137 6.180052 3.870023 2.618386 2.688001 23 C 8.501445 8.398479 6.064269 4.790682 4.901799 24 C 8.810890 8.385428 6.021028 4.834207 4.745739 25 C 10.214053 9.657930 7.295292 6.185321 5.980035 26 C 11.294253 10.884065 8.492240 7.339922 7.191230 27 C 12.587413 12.074363 9.688757 8.585266 8.365410 28 C 12.907224 12.178748 9.850807 8.844019 8.517347 29 C 11.982256 11.103931 8.846904 7.919597 7.529573 30 C 10.617997 9.801002 7.521638 6.551892 6.203120 31 C 14.304299 13.514318 11.206634 10.236485 9.873607 32 H 1.080538 3.135850 4.464264 4.895190 5.516719 33 H 3.149724 1.079865 2.881251 4.052970 4.429376 34 H 5.197876 5.478179 4.174151 2.767360 2.220291 35 H 7.509697 6.948097 6.340768 5.367476 3.807616 36 H 5.982679 4.912568 2.752880 2.177942 2.208630 37 H 9.265399 9.315597 7.003099 5.730340 5.880438 38 H 11.218145 11.004185 8.611632 7.405231 7.360607 39 H 13.435036 13.015384 10.612759 9.482979 9.299251 40 H 12.413952 11.378536 9.215818 8.391890 7.930341 41 H 9.946795 8.985469 6.790997 5.916733 5.504219 42 H 4.147587 2.668041 1.085381 2.173689 2.899327 43 H 3.891548 3.182349 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640146 3.737814 4.070463 3.646714 2.647995 22 C 3.122319 4.173986 4.696514 4.618981 3.883264 23 C 4.786215 5.660610 6.399987 6.679881 6.159912 24 C 4.871939 5.629610 6.067482 6.226494 5.782657 25 C 6.121210 6.705851 6.956726 7.135471 6.839542 26 C 7.173898 7.732684 8.093644 8.394701 8.132299 27 C 8.379953 8.837827 9.065698 9.362243 9.189587 28 C 8.675980 9.047749 9.053095 9.244788 9.144800 29 C 7.835457 8.194271 8.057922 8.123226 8.022549 30 C 6.531720 6.990743 6.951160 6.992580 6.791890 31 C 10.036766 10.337359 10.259273 10.453188 10.421466 32 H 5.687600 6.360064 7.060155 6.670670 5.822033 33 H 5.510854 6.108064 5.998508 4.906529 3.911579 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305243 2.186172 1.088390 2.159199 3.324192 36 H 3.479322 4.391347 4.388030 3.711102 2.720457 37 H 5.619646 6.443295 7.270270 7.651874 7.172025 38 H 7.210875 7.831759 8.375054 8.754557 8.441075 39 H 9.229887 9.681172 9.979918 10.342316 10.178109 40 H 8.337573 8.617613 8.304219 8.276499 8.242141 41 H 5.999793 6.446792 6.263997 6.158124 5.942493 42 H 4.300111 5.231667 5.249863 4.237853 2.939465 43 H 4.683447 5.875087 6.284205 5.526971 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339476 7.346274 9.049097 9.481732 10.915904 33 H 5.014367 6.461000 8.788467 8.612004 9.788735 34 H 2.959984 3.087631 4.335747 4.719742 6.058485 35 H 4.902212 5.340546 6.806798 6.389159 7.097540 36 H 1.084787 2.123879 4.473734 3.903873 4.933688 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402270 41 H 4.453727 3.723104 4.037300 2.672252 2.142747 42 H 2.761017 4.149893 6.478416 6.206921 7.348790 43 H 3.054078 4.067475 6.032202 6.075730 7.344313 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929676 13.252101 13.650154 12.783017 11.407892 33 H 11.075739 12.195946 12.177833 11.026708 9.779175 34 H 6.969129 8.247119 8.713344 8.012034 6.689540 35 H 8.171635 9.030367 8.948779 7.984066 7.003211 36 H 6.264244 7.322204 7.297144 6.197583 4.909183 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628213 9.735043 9.742251 8.635603 7.371089 43 H 8.468413 9.671506 9.894843 8.958984 7.647893 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464791 4.164851 0.000000 34 H 10.104887 5.615491 6.075253 0.000000 35 H 10.069614 8.092451 6.992976 4.187331 0.000000 36 H 8.611044 6.910830 4.891512 3.968931 5.151647 37 H 6.630389 9.733333 9.761096 5.043109 7.621762 38 H 4.579740 11.774685 11.296368 6.846431 8.505993 39 H 2.672691 14.056941 13.177979 9.017513 9.920816 40 H 2.673503 13.263415 11.200785 8.633007 8.174017 41 H 4.595033 10.788728 8.889319 6.303649 6.364879 42 H 11.044056 5.197640 2.576499 4.785607 6.232279 43 H 11.248738 4.794999 3.549545 4.771996 7.304079 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628211 2.245095 0.000000 39 H 8.326087 4.696558 2.451927 0.000000 40 H 6.506372 6.336502 4.950084 4.296198 0.000000 41 H 4.090025 4.788003 4.288779 4.949116 2.476871 42 H 2.499592 7.481377 8.878839 10.711912 8.882099 43 H 3.188507 6.905885 8.532999 10.555675 9.373358 41 42 43 41 H 0.000000 42 H 6.532814 0.000000 43 H 6.992963 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193394 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8031800826 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000019 -0.000014 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2529. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1765 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2529. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1155 256. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001058 0.000000204 -0.000000435 2 9 0.000000555 0.000001945 -0.000000429 3 9 0.000001376 -0.000000215 0.000000561 4 8 -0.000000551 -0.000000066 -0.000000286 5 1 -0.000000548 -0.000000117 -0.000000152 6 7 0.000000617 -0.000000484 0.000000520 7 7 -0.000000118 -0.000000449 0.000000100 8 7 0.000000392 -0.000000680 0.000000473 9 7 -0.000000198 -0.000000176 -0.000000046 10 7 -0.000000374 -0.000000150 0.000000028 11 6 0.000000246 -0.000000191 0.000000040 12 6 0.000000716 -0.000000670 0.000000262 13 6 0.000000167 -0.000000805 0.000000306 14 6 -0.000000033 -0.000000320 0.000000185 15 6 0.000000403 0.000000193 0.000000125 16 6 0.000000273 0.000000879 -0.000000138 17 6 0.000000788 0.000001212 -0.000000115 18 6 0.000001346 0.000001328 0.000000011 19 6 0.000001528 0.000000707 0.000000330 20 6 0.000001089 0.000000084 0.000000399 21 6 0.000000082 -0.000000198 0.000000053 22 6 -0.000000301 -0.000000175 -0.000000102 23 6 -0.000001215 0.000000145 -0.000000487 24 6 -0.000000681 0.000000026 -0.000000210 25 6 -0.000000637 -0.000000053 -0.000000209 26 6 -0.000001104 0.000000123 -0.000000451 27 6 -0.000001039 -0.000000043 -0.000000390 28 6 -0.000000462 -0.000000123 -0.000000191 29 6 0.000000015 -0.000000223 -0.000000011 30 6 -0.000000087 -0.000000242 0.000000029 31 6 -0.000000450 -0.000000144 -0.000000050 32 1 -0.000000072 -0.000000033 0.000000009 33 1 0.000001172 -0.000000959 0.000000734 34 1 -0.000000196 0.000000969 -0.000000336 35 1 0.000001533 0.000001566 0.000000009 36 1 0.000000350 -0.000000617 0.000000354 37 1 -0.000001602 0.000000332 -0.000000648 38 1 -0.000001514 0.000000270 -0.000000609 39 1 -0.000001377 0.000000197 -0.000000516 40 1 0.000000372 -0.000000404 0.000000280 41 1 0.000000232 -0.000000357 0.000000190 42 1 0.000000592 -0.000001049 0.000000525 43 1 -0.000000227 -0.000001236 0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 RMS 0.000000631 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 0.000000055 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 88 104 106 152 DE= -5.28D-11 DEPred=-3.95D-12 R= 1.33D+01 Trust test= 1.33D+01 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00100 0.00238 0.00365 0.00481 0.00784 Eigenvalues --- 0.01122 0.01299 0.01555 0.01649 0.01832 Eigenvalues --- 0.01906 0.02001 0.02018 0.02053 0.02082 Eigenvalues --- 0.02121 0.02169 0.02174 0.02200 0.02219 Eigenvalues --- 0.02234 0.02257 0.02276 0.02331 0.02401 Eigenvalues --- 0.02486 0.02535 0.02591 0.02610 0.02763 Eigenvalues --- 0.03434 0.03657 0.03876 0.04911 0.05546 Eigenvalues --- 0.05800 0.05942 0.06489 0.06741 0.07518 Eigenvalues --- 0.08011 0.08586 0.09157 0.10063 0.11877 Eigenvalues --- 0.12957 0.13369 0.15266 0.15726 0.15875 Eigenvalues --- 0.15906 0.15971 0.16000 0.16020 0.16097 Eigenvalues --- 0.16369 0.17744 0.19643 0.20639 0.20958 Eigenvalues --- 0.21997 0.22301 0.22530 0.23017 0.23547 Eigenvalues --- 0.24022 0.24162 0.24412 0.24907 0.24982 Eigenvalues --- 0.25328 0.25914 0.26182 0.26876 0.28503 Eigenvalues --- 0.28791 0.29839 0.31085 0.31641 0.32443 Eigenvalues --- 0.33172 0.33768 0.34416 0.34798 0.35022 Eigenvalues --- 0.35210 0.35295 0.35365 0.35418 0.35472 Eigenvalues --- 0.35529 0.35611 0.35674 0.35881 0.35958 Eigenvalues --- 0.36072 0.36236 0.36579 0.39763 0.42318 Eigenvalues --- 0.42734 0.43387 0.45439 0.46313 0.46347 Eigenvalues --- 0.47077 0.48274 0.48712 0.49319 0.49598 Eigenvalues --- 0.50940 0.51713 0.51831 0.52916 0.54118 Eigenvalues --- 0.55221 0.56019 0.59149 0.59784 0.64612 Eigenvalues --- 0.66198 0.70487 1.18869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-6.04598580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.97338659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60749 0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00000 0.00000 2.95327 R22 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 -0.00000 2.79901 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 -0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95975 -0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A26 2.03506 0.00000 0.00000 -0.00000 -0.00000 2.03505 A27 2.15078 -0.00000 0.00000 -0.00000 -0.00000 2.15078 A28 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A29 2.08160 0.00000 0.00000 0.00000 0.00000 2.08161 A30 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A31 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A32 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A33 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A34 2.10896 0.00000 0.00000 -0.00000 -0.00000 2.10896 A35 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A36 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A37 2.02556 -0.00000 0.00000 0.00000 0.00000 2.02556 A38 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 A39 2.17560 0.00000 0.00000 -0.00000 -0.00000 2.17560 A40 2.14205 -0.00000 0.00000 -0.00000 -0.00000 2.14205 A41 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 A42 2.11906 -0.00000 0.00000 -0.00000 -0.00000 2.11906 A43 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 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-2.56499 D41 2.45232 -0.00000 0.00000 -0.00001 -0.00001 2.45231 D42 -0.07057 -0.00000 0.00000 -0.00000 -0.00000 -0.07057 D43 0.09846 0.00000 0.00000 0.00001 0.00001 0.09847 D44 2.66864 -0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35732 0.00000 0.00000 0.00001 0.00001 -2.35732 D46 0.21285 -0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86660 0.00000 0.00000 0.00002 0.00002 -2.86659 D48 0.28900 0.00000 0.00000 0.00001 0.00001 0.28901 D49 -0.27285 0.00000 0.00000 0.00001 0.00001 -0.27284 D50 2.88275 0.00000 0.00000 0.00001 0.00001 2.88276 D51 2.30172 0.00000 0.00000 0.00002 0.00002 2.30173 D52 -0.82587 0.00000 0.00000 0.00001 0.00001 -0.82585 D53 0.05897 -0.00000 0.00000 -0.00002 -0.00002 0.05895 D54 3.05694 -0.00000 0.00000 -0.00001 -0.00001 3.05692 D55 -2.49213 -0.00000 0.00000 -0.00001 -0.00001 -2.49215 D56 0.50583 -0.00000 0.00000 -0.00001 -0.00001 0.50582 D57 1.22440 -0.00000 0.00000 -0.00002 -0.00002 1.22438 D58 -2.06082 -0.00000 0.00000 -0.00002 -0.00002 -2.06084 D59 -0.20588 0.00000 0.00000 -0.00000 -0.00000 -0.20589 D60 -2.56108 -0.00000 0.00000 -0.00000 -0.00000 -2.56108 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 -0.00000 -0.00000 -0.20196 D65 -0.02055 -0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 0.00000 0.00000 -0.00000 -0.00000 -2.83982 D68 0.48939 0.00000 0.00000 -0.00000 -0.00000 0.48938 D69 0.49329 -0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46068 -0.00000 0.00000 -0.00000 -0.00000 -2.46069 D71 -0.26551 0.00000 0.00000 0.00000 0.00000 -0.26550 D72 2.67513 0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74837 -0.00000 0.00000 0.00001 0.00001 2.74838 D74 -0.24435 -0.00000 0.00000 0.00000 0.00000 -0.24435 D75 -0.10657 -0.00000 0.00000 -0.00002 -0.00002 -0.10659 D76 3.00918 -0.00000 0.00000 -0.00002 -0.00002 3.00916 D77 1.22916 -0.00000 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-0.00000 -0.00031 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000024 0.000004 NO Predicted change in Energy=-1.863745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704777 5.287717 7.303579 2 9 0 -1.133228 7.890973 3.766110 3 9 0 3.822603 9.715663 3.919598 4 8 0 3.136758 5.682796 4.877090 5 1 0 3.383845 5.429994 3.961540 6 7 0 5.344239 7.383667 0.976047 7 7 0 4.519333 5.987250 2.532665 8 7 0 5.005888 7.108924 3.116850 9 7 0 2.010126 7.549708 8.469477 10 7 0 -0.422599 9.362516 15.450282 11 6 0 4.742452 6.202932 1.250435 12 6 0 5.487704 7.927064 2.170924 13 6 0 4.928923 7.269552 4.559367 14 6 0 3.522453 6.995627 5.054913 15 6 0 2.376015 8.048016 4.911731 16 6 0 1.037593 7.525828 4.551417 17 6 0 0.081577 8.356597 4.102332 18 6 0 0.274804 9.788488 4.207892 19 6 0 1.550898 10.215998 4.186947 20 6 0 2.585963 9.400619 4.372448 21 6 0 3.025133 7.624235 6.286463 22 6 0 2.275295 6.935008 7.356404 23 6 0 1.066961 5.490202 8.883082 24 6 0 1.322283 6.746505 9.352206 25 6 0 0.939913 7.292737 10.667433 26 6 0 0.257187 6.517371 11.611110 27 6 0 -0.095427 7.044532 12.840496 28 6 0 0.233014 8.368262 13.148867 29 6 0 0.915183 9.152637 12.215182 30 6 0 1.262815 8.615131 10.987746 31 6 0 -0.129860 8.918735 14.422295 32 1 0 4.461228 5.483672 0.494697 33 1 0 5.921468 8.890502 2.393960 34 1 0 0.833426 6.470133 4.665979 35 1 0 -0.580707 10.406738 4.473334 36 1 0 3.628615 8.430189 6.690208 37 1 0 0.550467 4.677671 9.371297 38 1 0 -0.004112 5.489107 11.389827 39 1 0 -0.624121 6.436029 13.564885 40 1 0 1.169490 10.178696 12.454605 41 1 0 1.791048 9.216232 10.258650 42 1 0 5.264837 8.271434 4.807245 43 1 0 5.590737 6.540312 5.033387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229235 0.000000 3 F 5.961813 5.283306 0.000000 4 O 2.845085 4.933873 4.201332 0.000000 5 H 3.742825 5.147675 4.308274 0.981423 0.000000 6 N 7.594495 7.071025 4.051922 4.794171 4.071013 7 N 5.583251 6.090730 4.038573 2.738710 1.908284 8 N 5.634078 6.222691 2.973155 2.936994 2.482605 9 N 2.563037 5.667345 5.355169 4.202370 5.167378 10 N 9.354062 11.797894 12.292401 11.747415 12.725759 11 C 6.834152 6.610727 4.506643 4.000177 3.129430 12 C 6.900785 6.810482 3.004914 4.229305 3.723961 13 C 4.674771 6.145331 2.759838 2.414663 2.475608 14 C 3.358184 4.913047 2.962706 1.379821 1.914649 15 C 3.713589 3.694847 2.420329 2.484793 2.961862 16 C 3.609525 2.337200 3.598729 2.812351 3.200839 17 C 4.722371 1.343727 3.984436 4.133230 4.414725 18 C 5.646684 2.403807 3.560238 5.049288 5.359411 19 C 5.833098 3.575945 2.341464 4.851925 5.129945 20 C 5.126791 4.059441 1.354107 3.792130 4.070789 21 C 2.870049 4.869835 3.257619 2.401662 3.216929 22 C 1.744089 5.042035 4.683785 2.908119 3.875442 23 C 1.715412 6.065306 7.077023 4.513217 5.439959 24 C 2.543862 6.208366 6.676881 4.944741 5.919673 25 C 3.990067 7.230771 7.727467 6.398915 7.376423 26 C 4.707695 8.084804 9.060939 7.371260 8.335125 27 C 6.081495 9.172675 10.102887 8.701562 9.672018 28 C 6.769286 9.493711 9.994001 9.168738 10.147322 29 C 6.299595 8.784907 8.808337 8.415628 9.384826 30 C 4.983984 7.643131 7.597526 7.032096 8.000715 31 C 8.199165 10.752549 11.250054 10.594954 11.573454 32 H 7.348285 6.913406 5.481563 4.582492 3.630790 33 H 7.407084 7.256073 2.722810 4.920358 4.568583 34 H 3.018990 2.587716 4.475011 2.443319 2.843020 35 H 6.279976 2.671052 4.491476 6.024798 6.383384 36 H 3.735305 5.613934 3.060450 3.328287 4.062845 37 H 2.445413 6.676695 8.112290 5.281768 6.153007 38 H 4.433766 8.072479 9.397438 7.233141 8.164631 39 H 6.778372 9.919276 11.115795 9.496807 10.454670 40 H 7.123290 9.275027 8.949846 9.027846 9.979263 41 H 4.916616 7.242981 6.675345 6.577028 7.518390 42 H 5.273356 6.493378 2.225702 3.351813 3.511001 43 H 4.671558 6.974380 3.801273 2.604184 2.692960 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203376 6.631978 6.149756 0.000000 10 N 15.705914 14.236570 13.662382 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436851 12 C 1.320452 2.198062 1.340252 7.204701 14.605942 13 C 3.609113 2.433019 1.453472 4.887415 12.313866 14 C 4.484041 2.893497 2.443257 3.775366 11.367906 15 C 4.974065 3.807955 3.319597 3.611058 10.982768 16 C 5.599167 4.308722 4.240183 4.037027 11.148581 17 C 6.198053 5.269851 5.174621 4.841727 11.403597 18 C 6.475118 5.939008 5.545591 5.117087 11.272052 19 C 5.720264 5.424994 4.768225 5.065575 11.466727 20 C 4.817855 4.332876 3.561521 4.532451 11.479168 21 C 5.799711 4.359283 3.772981 2.408598 9.944046 22 C 7.094271 5.403925 5.045811 1.298885 8.870303 23 C 9.187030 7.245255 7.168322 2.302650 7.767993 24 C 9.313547 7.569923 7.251204 1.377489 6.861097 25 C 10.645624 8.982816 8.577718 2.458129 5.386656 26 C 11.820877 10.043161 9.749490 3.742776 4.826613 27 C 13.056421 11.343070 10.980749 4.877946 3.505863 28 C 13.239018 11.693823 11.180681 5.071967 2.591308 29 C 12.209175 10.805586 10.182842 4.218837 3.507076 30 C 10.881574 9.433931 8.844788 2.834657 4.828398 31 C 14.598760 13.098546 12.548483 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594971 16.203910 33 H 2.148073 3.227087 2.129525 7.349029 14.523688 34 H 5.898947 4.286037 4.496364 4.125131 11.235865 35 H 7.514983 7.021999 6.627644 5.553755 11.027637 36 H 6.057244 4.903722 4.051112 2.561357 9.696415 37 H 10.039068 8.014598 8.054804 3.345517 7.736193 38 H 11.859218 9.957862 9.806430 4.102643 5.627230 39 H 13.964175 12.180574 11.887439 5.843177 3.487070 40 H 12.529884 11.279829 10.551546 4.847627 3.489266 41 H 10.106937 8.806855 8.110564 2.454880 5.645766 42 H 3.933512 3.308623 2.067830 4.952371 12.116585 43 H 4.151387 2.776219 2.082902 5.064225 12.354625 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612088 1.516165 0.000000 15 C 4.733862 4.148405 2.692119 1.562801 0.000000 16 C 5.135417 5.062729 3.899767 2.590203 1.481175 17 C 5.873274 5.756826 4.988718 3.820900 2.452507 18 C 6.446909 5.898175 5.303715 4.366319 2.817750 19 C 5.908792 4.980162 4.497921 3.874427 2.430283 20 C 4.962118 3.929145 3.172672 2.669600 1.471204 21 C 5.507346 4.805583 2.594817 1.469419 1.578237 22 C 6.626134 6.180045 3.870023 2.618385 2.688003 23 C 8.501442 8.398472 6.064268 4.790681 4.901802 24 C 8.810886 8.385420 6.021024 4.834205 4.745746 25 C 10.214050 9.657921 7.295286 6.185319 5.980045 26 C 11.294249 10.884055 8.492230 7.339919 7.191243 27 C 12.587409 12.074352 9.688747 8.585264 8.365424 28 C 12.907222 12.178738 9.850799 8.844017 8.517360 29 C 11.982254 11.103923 8.846898 7.919596 7.529582 30 C 10.617994 9.800994 7.521634 6.551891 6.203127 31 C 14.304297 13.514309 11.206625 10.236483 9.873621 32 H 1.080538 3.135850 4.464263 4.895189 5.516717 33 H 3.149723 1.079865 2.881252 4.052961 4.429356 34 H 5.197867 5.478161 4.174150 2.767360 2.220290 35 H 7.509666 6.948057 6.340770 5.367480 3.807619 36 H 5.982678 4.912563 2.752882 2.177941 2.208629 37 H 9.265395 9.315591 7.003098 5.730339 5.880440 38 H 11.218141 11.004175 8.611620 7.405228 7.360621 39 H 13.435032 13.015373 10.612747 9.482976 9.299267 40 H 12.413950 11.378529 9.215814 8.391889 7.930349 41 H 9.946793 8.985462 6.790997 5.916733 5.504221 42 H 4.147588 2.668042 1.085381 2.173690 2.899332 43 H 3.891546 3.182356 1.092924 2.117917 3.552803 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762850 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349249 1.330643 0.000000 21 C 2.640149 3.737821 4.070474 3.646721 2.647993 22 C 3.122328 4.174003 4.696535 4.618994 3.883266 23 C 4.786226 5.660634 6.400014 6.679898 6.159915 24 C 4.871958 5.629647 6.067524 6.226520 5.782664 25 C 6.121236 6.705899 6.956781 7.135506 6.839553 26 C 7.173931 7.732744 8.093711 8.394744 8.132315 27 C 8.379989 8.837893 9.065772 9.362291 9.189605 28 C 8.676013 9.047810 9.053167 9.244834 9.144816 29 C 7.835483 8.194322 8.057982 8.123264 8.022560 30 C 6.531741 6.990786 6.951212 6.992613 6.791898 31 C 10.036801 10.337424 10.259350 10.453238 10.421484 32 H 5.687587 6.360037 7.060127 6.670656 5.822031 33 H 5.510824 6.108020 5.998461 4.906488 3.911551 34 H 1.081342 2.107538 3.396083 3.843923 3.427141 35 H 3.305244 2.186170 1.088390 2.159200 3.324192 36 H 3.479323 4.391354 4.388042 3.711110 2.720454 37 H 5.619656 6.443318 7.270295 7.651890 7.172027 38 H 7.210911 7.831821 8.375122 8.754601 8.441092 39 H 9.229927 9.681244 9.979998 10.342368 10.178130 40 H 8.337595 8.617659 8.304276 8.276534 8.242151 41 H 5.999806 6.446822 6.264036 6.158147 5.942496 42 H 4.300112 5.231667 5.249867 4.237858 2.939469 43 H 4.683444 5.875082 6.284205 5.526973 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346271 9.049093 9.481729 10.915903 33 H 5.014356 6.460990 8.788457 8.611993 9.788723 34 H 2.959983 3.087634 4.335754 4.719755 6.058504 35 H 4.902229 5.340576 6.806836 6.389215 7.097615 36 H 1.084787 2.123878 4.473734 3.903869 4.933684 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307093 4.853332 2.725981 2.737201 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929261 6.142960 5.894766 4.629056 3.402271 41 H 4.453727 3.723104 4.037300 2.672252 2.142747 42 H 2.761019 4.149893 6.478415 6.206917 7.348784 43 H 3.054081 4.067475 6.032200 6.075724 7.344303 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252099 13.650153 12.783016 11.407890 33 H 11.075725 12.195932 12.177819 11.026695 9.779164 34 H 6.969156 8.247147 8.713368 8.012052 6.689554 35 H 8.171724 9.030466 8.948877 7.984151 7.003284 36 H 6.264238 7.322197 7.297138 6.197579 4.909180 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628203 9.735032 9.742242 8.635597 7.371086 43 H 8.468396 9.671486 9.894828 8.958975 7.647887 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464777 4.164851 0.000000 34 H 10.104914 5.615483 6.075230 0.000000 35 H 10.069719 8.092419 6.992929 4.187331 0.000000 36 H 8.611039 6.910829 4.891504 3.968930 5.151666 37 H 6.630389 9.733330 9.761087 5.043115 7.621798 38 H 4.579741 11.774683 11.296354 6.846460 8.506082 39 H 2.672691 14.056940 13.177964 9.017546 9.920922 40 H 2.673503 13.263415 11.200773 8.633022 8.174097 41 H 4.595034 10.788727 8.889309 6.303655 6.364936 42 H 11.044046 5.197641 2.576500 4.785608 6.232288 43 H 11.248721 4.794995 3.549556 4.771993 7.304083 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628204 2.245095 0.000000 39 H 8.326080 4.696558 2.451927 0.000000 40 H 6.506369 6.336501 4.950084 4.296198 0.000000 41 H 4.090023 4.788003 4.288778 4.949116 2.476871 42 H 2.499595 7.481376 8.878827 10.711899 8.882096 43 H 3.188513 6.905883 8.532978 10.555652 9.373353 41 42 43 41 H 0.000000 42 H 6.532815 0.000000 43 H 6.992965 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193386 0.0637134 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8026437204 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000032 0.000024 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2466. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2265 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3332 3225. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001087 0.000000009 -0.000000358 2 9 0.000000575 0.000001899 -0.000000353 3 9 0.000001340 -0.000000309 0.000000531 4 8 -0.000000518 -0.000000112 -0.000000291 5 1 -0.000000573 -0.000000027 -0.000000033 6 7 0.000000789 -0.000000403 0.000000290 7 7 -0.000000158 -0.000000298 0.000000066 8 7 0.000000366 -0.000000611 0.000000175 9 7 -0.000000268 -0.000000137 0.000000048 10 7 -0.000000412 -0.000000111 0.000000059 11 6 0.000000071 -0.000000404 0.000000226 12 6 0.000000763 -0.000000736 0.000000666 13 6 0.000000085 -0.000000842 0.000000305 14 6 -0.000000026 -0.000000327 0.000000090 15 6 0.000000622 0.000000261 0.000000112 16 6 0.000000244 0.000000884 -0.000000199 17 6 0.000000634 0.000001424 -0.000000253 18 6 0.000001403 0.000001263 0.000000163 19 6 0.000001436 0.000000661 0.000000307 20 6 0.000001054 0.000000231 0.000000330 21 6 0.000000159 -0.000000307 0.000000110 22 6 -0.000000375 -0.000000090 -0.000000085 23 6 -0.000001154 0.000000247 -0.000000524 24 6 -0.000000678 -0.000000046 -0.000000251 25 6 -0.000000614 -0.000000015 -0.000000214 26 6 -0.000001085 0.000000104 -0.000000466 27 6 -0.000001069 0.000000172 -0.000000305 28 6 -0.000000506 -0.000000128 -0.000000128 29 6 -0.000000034 -0.000000233 0.000000172 30 6 -0.000000109 -0.000000310 0.000000021 31 6 -0.000000365 -0.000000270 -0.000000337 32 1 -0.000000056 -0.000000019 -0.000000034 33 1 0.000001183 -0.000000964 0.000000715 34 1 -0.000000183 0.000000850 -0.000000367 35 1 0.000001593 0.000001544 0.000000092 36 1 0.000000411 -0.000000608 0.000000321 37 1 -0.000001600 0.000000331 -0.000000685 38 1 -0.000001530 0.000000261 -0.000000614 39 1 -0.000001403 0.000000207 -0.000000583 40 1 0.000000400 -0.000000450 0.000000259 41 1 0.000000291 -0.000000347 0.000000203 42 1 0.000000580 -0.000001029 0.000000526 43 1 -0.000000195 -0.000001214 0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000043 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 88 104 106 153 DE= 1.50D-11 DEPred=-1.86D-11 R=-8.05D-01 Trust test=-8.05D-01 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00099 0.00207 0.00307 0.00473 0.00770 Eigenvalues --- 0.01100 0.01313 0.01561 0.01651 0.01832 Eigenvalues --- 0.01900 0.02001 0.02023 0.02052 0.02086 Eigenvalues --- 0.02120 0.02168 0.02174 0.02202 0.02219 Eigenvalues --- 0.02234 0.02256 0.02277 0.02334 0.02412 Eigenvalues --- 0.02500 0.02534 0.02594 0.02612 0.02750 Eigenvalues --- 0.03494 0.03579 0.03929 0.04914 0.05561 Eigenvalues --- 0.05804 0.05961 0.06524 0.06749 0.07517 Eigenvalues --- 0.08038 0.08594 0.09165 0.10041 0.11917 Eigenvalues --- 0.13052 0.13459 0.15269 0.15731 0.15877 Eigenvalues --- 0.15906 0.15972 0.16000 0.16020 0.16097 Eigenvalues --- 0.16387 0.17776 0.19690 0.20689 0.21084 Eigenvalues --- 0.21997 0.22307 0.22532 0.23046 0.23544 Eigenvalues --- 0.24034 0.24183 0.24414 0.24905 0.24982 Eigenvalues --- 0.25380 0.25918 0.26201 0.26979 0.28595 Eigenvalues --- 0.28882 0.29909 0.31079 0.31677 0.32457 Eigenvalues --- 0.33182 0.33780 0.34423 0.34790 0.35044 Eigenvalues --- 0.35254 0.35294 0.35369 0.35424 0.35472 Eigenvalues --- 0.35537 0.35612 0.35675 0.35886 0.35975 Eigenvalues --- 0.36073 0.36249 0.36581 0.39831 0.42321 Eigenvalues --- 0.42734 0.43369 0.45428 0.46307 0.46361 Eigenvalues --- 0.47085 0.48297 0.48721 0.49313 0.49625 Eigenvalues --- 0.50939 0.51713 0.51848 0.53220 0.54227 Eigenvalues --- 0.55353 0.56039 0.59193 0.59792 0.64700 Eigenvalues --- 0.66337 0.71140 1.19335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.21899511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.89216512D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95327 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79901 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28107 -0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 -0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 -0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 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2.09840 A44 2.18862 0.00000 0.00000 0.00000 0.00000 2.18862 A45 2.02805 -0.00000 0.00000 -0.00000 -0.00000 2.02805 A46 2.15008 -0.00000 0.00000 -0.00000 -0.00000 2.15008 A47 1.93211 0.00000 0.00000 0.00000 0.00000 1.93212 A48 1.93849 0.00000 0.00000 0.00000 0.00000 1.93849 A49 1.98904 -0.00000 0.00000 0.00000 0.00000 1.98904 A50 2.19543 0.00000 0.00000 0.00000 0.00000 2.19543 A51 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A52 1.93426 0.00000 0.00000 0.00000 0.00000 1.93426 A53 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A54 2.24818 -0.00000 0.00000 0.00000 0.00000 2.24818 A55 1.99302 0.00000 0.00000 -0.00000 -0.00000 1.99302 A56 2.07723 -0.00000 0.00000 -0.00000 -0.00000 2.07723 A57 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A58 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A59 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A60 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A61 2.10898 -0.00000 0.00000 -0.00000 -0.00000 2.10898 A62 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A63 2.07323 -0.00000 0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A65 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A66 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A68 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A69 2.09607 -0.00000 0.00000 -0.00000 -0.00000 2.09607 A70 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A71 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A73 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A74 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A75 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A76 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A77 3.14197 -0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.01023 0.00000 0.00000 0.00000 0.00000 0.01023 D2 3.12739 0.00000 0.00000 0.00000 0.00000 3.12739 D3 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D4 3.13821 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2.45231 0.00000 0.00000 0.00000 0.00000 2.45232 D42 -0.07057 0.00000 0.00000 0.00000 0.00000 -0.07057 D43 0.09847 -0.00000 0.00000 -0.00001 -0.00001 0.09847 D44 2.66864 0.00000 0.00000 -0.00000 -0.00000 2.66864 D45 -2.35732 -0.00000 0.00000 -0.00000 -0.00000 -2.35732 D46 0.21285 0.00000 0.00000 -0.00000 -0.00000 0.21285 D47 -2.86659 -0.00000 0.00000 -0.00001 -0.00001 -2.86660 D48 0.28901 -0.00000 0.00000 -0.00001 -0.00001 0.28901 D49 -0.27284 -0.00000 0.00000 -0.00001 -0.00001 -0.27285 D50 2.88276 -0.00000 0.00000 -0.00001 -0.00001 2.88275 D51 2.30173 -0.00000 0.00000 -0.00001 -0.00001 2.30172 D52 -0.82585 -0.00000 0.00000 -0.00001 -0.00001 -0.82586 D53 0.05895 0.00000 0.00000 0.00001 0.00001 0.05896 D54 3.05692 0.00000 0.00000 0.00001 0.00001 3.05693 D55 -2.49215 0.00000 0.00000 0.00001 0.00001 -2.49214 D56 0.50582 0.00000 0.00000 0.00001 0.00001 0.50583 D57 1.22438 0.00000 0.00000 0.00001 0.00001 1.22439 D58 -2.06084 0.00000 0.00000 0.00001 0.00001 -2.06083 D59 -0.20589 -0.00000 0.00000 -0.00000 -0.00000 -0.20589 D60 -2.56108 -0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 -0.00000 0.00000 -0.00000 -0.00000 2.31623 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02055 0.00000 0.00000 0.00000 0.00000 -0.02054 D66 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 D67 -2.83982 -0.00000 0.00000 0.00000 0.00000 -2.83982 D68 0.48938 -0.00000 0.00000 0.00000 0.00000 0.48938 D69 0.49329 0.00000 0.00000 0.00000 0.00000 0.49330 D70 -2.46069 0.00000 0.00000 0.00000 0.00000 -2.46068 D71 -0.26550 -0.00000 0.00000 -0.00000 -0.00000 -0.26551 D72 2.67514 -0.00000 0.00000 -0.00000 -0.00000 2.67513 D73 2.74838 0.00000 0.00000 -0.00000 -0.00000 2.74838 D74 -0.24435 -0.00000 0.00000 -0.00000 -0.00000 -0.24435 D75 -0.10659 0.00000 0.00000 0.00000 0.00000 -0.10658 D76 3.00916 0.00000 0.00000 0.00001 0.00001 3.00917 D77 1.22914 -0.00000 0.00000 0.00000 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0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D99 3.13993 0.00000 0.00000 0.00001 0.00001 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.976099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704804 5.287710 7.303587 2 9 0 -1.133242 7.890933 3.766148 3 9 0 3.822573 9.715663 3.919576 4 8 0 3.136778 5.682795 4.877090 5 1 0 3.383867 5.429995 3.961541 6 7 0 5.344237 7.383678 0.976038 7 7 0 4.519343 5.987259 2.532662 8 7 0 5.005890 7.108939 3.116842 9 7 0 2.010135 7.549708 8.469477 10 7 0 -0.422612 9.362529 15.450269 11 6 0 4.742460 6.202938 1.250431 12 6 0 5.487699 7.927079 2.170914 13 6 0 4.928925 7.269570 4.559359 14 6 0 3.522460 6.995630 5.054910 15 6 0 2.376012 8.048008 4.911732 16 6 0 1.037592 7.525807 4.551428 17 6 0 0.081563 8.356568 4.102357 18 6 0 0.274778 9.788460 4.207920 19 6 0 1.550868 10.215982 4.186958 20 6 0 2.585942 9.400612 4.372445 21 6 0 3.025140 7.624235 6.286462 22 6 0 2.275310 6.935005 7.356407 23 6 0 1.066983 5.490197 8.883087 24 6 0 1.322295 6.746504 9.352207 25 6 0 0.939918 7.292740 10.667430 26 6 0 0.257114 6.517402 11.611074 27 6 0 -0.095504 7.044565 12.840458 28 6 0 0.233010 8.368270 13.148860 29 6 0 0.915256 9.152617 12.215207 30 6 0 1.262891 8.615109 10.987773 31 6 0 -0.129869 8.918746 14.422284 32 1 0 4.461242 5.483673 0.494695 33 1 0 5.921455 8.890521 2.393946 34 1 0 0.833437 6.470109 4.665988 35 1 0 -0.580735 10.406702 4.473377 36 1 0 3.628617 8.430195 6.690203 37 1 0 0.550498 4.677663 9.371306 38 1 0 -0.004248 5.489159 11.389765 39 1 0 -0.624260 6.436084 13.564820 40 1 0 1.169619 10.178656 12.454653 41 1 0 1.791182 9.216188 10.258702 42 1 0 5.264828 8.271457 4.807233 43 1 0 5.590749 6.540339 5.033379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229220 0.000000 3 F 5.961816 5.283303 0.000000 4 O 2.845088 4.933876 4.201330 0.000000 5 H 3.742829 5.147685 4.308268 0.981423 0.000000 6 N 7.594500 7.071051 4.051917 4.794172 4.071014 7 N 5.583254 6.090746 4.038566 2.738710 1.908284 8 N 5.634082 6.222705 2.973152 2.936995 2.482605 9 N 2.563038 5.667323 5.355175 4.202372 5.167379 10 N 9.354062 11.797850 12.292404 11.747417 12.725760 11 C 6.834156 6.610751 4.506635 4.000177 3.129430 12 C 6.900790 6.810502 3.004912 4.229306 3.723961 13 C 4.674774 6.145335 2.759839 2.414663 2.475606 14 C 3.358186 4.913048 2.962707 1.379821 1.914648 15 C 3.713588 3.694848 2.420328 2.484793 2.961862 16 C 3.609519 2.337200 3.598726 2.812353 3.200843 17 C 4.722359 1.343727 3.984434 4.133232 4.414733 18 C 5.646670 2.403809 3.560238 5.049289 5.359417 19 C 5.833090 3.575945 2.341465 4.851925 5.129948 20 C 5.126789 4.059441 1.354107 3.792130 4.070789 21 C 2.870049 4.869831 3.257625 2.401662 3.216929 22 C 1.744090 5.042021 4.683790 2.908121 3.875444 23 C 1.715412 6.065277 7.077025 4.513220 5.439962 24 C 2.543862 6.208336 6.676885 4.944744 5.919675 25 C 3.990067 7.230734 7.727471 6.398918 7.376425 26 C 4.707695 8.084710 9.060934 7.371267 8.335130 27 C 6.081495 9.172586 10.102882 8.701568 9.672022 28 C 6.769286 9.493670 9.994004 9.168741 10.147324 29 C 6.299595 8.784918 8.808349 8.415627 9.384826 30 C 4.983984 7.643151 7.597540 7.032095 8.000714 31 C 8.199165 10.752506 11.250057 10.594956 11.573455 32 H 7.348289 6.913433 5.481555 4.582493 3.630790 33 H 7.407089 7.256092 2.722813 4.920359 4.568582 34 H 3.018986 2.587717 4.475007 2.443318 2.843021 35 H 6.279956 2.671054 4.491476 6.024797 6.383389 36 H 3.735306 5.613929 3.060461 3.328286 4.062843 37 H 2.445412 6.676666 8.112292 5.281771 6.153010 38 H 4.433767 8.072341 9.397427 7.233151 8.164639 39 H 6.778373 9.919153 11.115786 9.496815 10.454676 40 H 7.123290 9.275072 8.949865 9.027843 9.979260 41 H 4.916615 7.243053 6.675369 6.577023 7.518386 42 H 5.273358 6.493379 2.225706 3.351813 3.511000 43 H 4.671562 6.974384 3.801275 2.604186 2.692960 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631979 6.149758 0.000000 10 N 15.705915 14.236571 13.662383 7.611573 0.000000 11 C 1.353357 1.319247 2.091345 7.835433 15.436851 12 C 1.320452 2.198062 1.340251 7.204704 14.605943 13 C 3.609113 2.433019 1.453472 4.887416 12.313868 14 C 4.484044 2.893497 2.443258 3.775367 11.367906 15 C 4.974071 3.807957 3.319599 3.611055 10.982760 16 C 5.599179 4.308728 4.240189 4.037019 11.148564 17 C 6.198075 5.269864 5.174632 4.841709 11.403563 18 C 6.475141 5.939020 5.545602 5.117064 11.272009 19 C 5.720280 5.425002 4.768233 5.065561 11.466698 20 C 4.817862 4.332877 3.561524 4.532446 11.479156 21 C 5.799714 4.359283 3.772981 2.408598 9.944045 22 C 7.094274 5.403927 5.045813 1.298885 8.870302 23 C 9.187034 7.245258 7.168326 2.302650 7.767994 24 C 9.313550 7.569925 7.251208 1.377489 6.861097 25 C 10.645627 8.982818 8.577721 2.458129 5.386656 26 C 11.820882 10.043168 9.749501 3.742776 4.826613 27 C 13.056425 11.343076 10.980759 4.877946 3.505863 28 C 13.239020 11.693824 11.180683 5.071966 2.591308 29 C 12.209175 10.805583 10.182836 4.218836 3.507075 30 C 10.881574 9.433928 8.844781 2.834655 4.828398 31 C 14.598761 13.098547 12.548484 6.472233 1.157322 32 H 2.149742 2.100067 3.132696 8.594973 16.203911 33 H 2.148074 3.227087 2.129524 7.349032 14.523689 34 H 5.898953 4.286039 4.496367 4.125128 11.235857 35 H 7.515009 7.022012 6.627655 5.553722 11.027577 36 H 6.057246 4.903721 4.051111 2.561359 9.696415 37 H 10.039072 8.014601 8.054808 3.345516 7.736195 38 H 11.859225 9.957875 9.806448 4.102644 5.627230 39 H 13.964180 12.180583 11.887454 5.843177 3.487070 40 H 12.529882 11.279822 10.551534 4.847625 3.489265 41 H 10.106935 8.806846 8.110549 2.454877 5.645765 42 H 3.933512 3.308623 2.067830 4.952371 12.116585 43 H 4.151386 2.776220 2.082902 5.064226 12.354629 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612090 1.516165 0.000000 15 C 4.733866 4.148410 2.692118 1.562800 0.000000 16 C 5.135426 5.062738 3.899768 2.590203 1.481175 17 C 5.873293 5.756843 4.988721 3.820901 2.452508 18 C 6.446929 5.898193 5.303716 4.366318 2.817749 19 C 5.908805 4.980176 4.497921 3.874427 2.430282 20 C 4.962123 3.929152 3.172672 2.669600 1.471204 21 C 5.507347 4.805585 2.594815 1.469419 1.578237 22 C 6.626137 6.180048 3.870023 2.618386 2.688001 23 C 8.501445 8.398476 6.064271 4.790683 4.901797 24 C 8.810889 8.385423 6.021027 4.834207 4.745740 25 C 10.214052 9.657924 7.295289 6.185320 5.980038 26 C 11.294252 10.884064 8.492247 7.339924 7.191222 27 C 12.587412 12.074359 9.688762 8.585267 8.365404 28 C 12.907223 12.178740 9.850801 8.844018 8.517353 29 C 11.982254 11.103919 8.846887 7.919594 7.529589 30 C 10.617994 9.800990 7.521622 6.551888 6.203138 31 C 14.304297 13.514309 11.206626 10.236483 9.873613 32 H 1.080538 3.135850 4.464263 4.895190 5.516721 33 H 3.149724 1.079865 2.881252 4.052963 4.429361 34 H 5.197871 5.478166 4.174150 2.767359 2.220291 35 H 7.509688 6.948076 6.340769 5.367477 3.807617 36 H 5.982678 4.912564 2.752879 2.177941 2.208630 37 H 9.265398 9.315594 7.003101 5.730341 5.880436 38 H 11.218146 11.004188 8.611649 7.405236 7.360588 39 H 13.435036 13.015383 10.612770 9.482982 9.299239 40 H 12.413949 11.378520 9.215793 8.391884 7.930366 41 H 9.946791 8.985452 6.790969 5.916726 5.504249 42 H 4.147587 2.668042 1.085381 2.173689 2.899329 43 H 3.891546 3.182354 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349249 1.330643 0.000000 21 C 2.640148 3.737817 4.070467 3.646717 2.647994 22 C 3.122322 4.173991 4.696520 4.618985 3.883264 23 C 4.786214 5.660610 6.399987 6.679881 6.159909 24 C 4.871945 5.629622 6.067494 6.226501 5.782658 25 C 6.121221 6.705870 6.956745 7.135483 6.839544 26 C 7.173886 7.732670 8.093629 8.394688 8.132287 27 C 8.379948 8.837823 9.065692 9.362237 9.189579 28 C 8.675998 9.047778 9.053126 9.244808 9.144806 29 C 7.835496 8.194332 8.057987 8.123271 8.022569 30 C 6.531760 6.990804 6.951225 6.992626 6.791911 31 C 10.036785 10.337391 10.259307 10.453210 10.421473 32 H 5.687597 6.360058 7.060150 6.670669 5.822036 33 H 5.510833 6.108037 5.998479 4.906503 3.911559 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324191 36 H 3.479323 4.391351 4.388035 3.711106 2.720456 37 H 5.619645 6.443296 7.270270 7.651874 7.172022 38 H 7.210841 7.831712 8.375008 8.754523 8.441051 39 H 9.229869 9.681149 9.979893 10.342296 10.178093 40 H 8.337627 8.617698 8.304312 8.276565 8.242173 41 H 5.999856 6.446885 6.264099 6.158199 5.942531 42 H 4.300111 5.231667 5.249864 4.237856 2.939467 43 H 4.683445 5.875085 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306960 5.213025 4.269805 2.795349 29 C 6.475923 5.511396 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723130 6.623451 5.703780 4.229335 32 H 6.339476 7.346274 9.049097 9.481732 10.915905 33 H 5.014359 6.460993 8.788461 8.611996 9.788726 34 H 2.959984 3.087633 4.335746 4.719749 6.058496 35 H 4.902217 5.340555 6.806800 6.389175 7.097565 36 H 1.084787 2.123879 4.473735 3.903871 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402271 41 H 4.453724 3.723102 4.037300 2.672252 2.142747 42 H 2.761017 4.149893 6.478418 6.206919 7.348785 43 H 3.054078 4.067475 6.032206 6.075729 7.344309 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929676 13.252100 13.650155 12.783019 11.407893 33 H 11.075735 12.195940 12.177821 11.026690 9.779158 34 H 6.969118 8.247114 8.713360 8.012069 6.689576 35 H 8.171619 9.030363 8.948820 7.984150 7.003293 36 H 6.264247 7.322205 7.297139 6.197572 4.909172 37 H 2.913293 4.249066 5.290680 5.314700 4.315548 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628219 9.735046 9.742243 8.635584 7.371070 43 H 8.468427 9.671514 9.894833 8.958956 7.647865 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464778 4.164852 0.000000 34 H 10.104905 5.615488 6.075236 0.000000 35 H 10.069660 8.092445 6.992947 4.187331 0.000000 36 H 8.611039 6.910830 4.891505 3.968931 5.151654 37 H 6.630390 9.733333 9.761091 5.043108 7.621763 38 H 4.579740 11.774684 11.296370 6.846398 8.505938 39 H 2.672691 14.056940 13.177976 9.017497 9.920787 40 H 2.673502 13.263418 11.200762 8.633056 8.174137 41 H 4.595033 10.788731 8.889296 6.303703 6.365006 42 H 11.044046 5.197641 2.576500 4.785607 6.232282 43 H 11.248726 4.794995 3.549553 4.771994 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628219 2.245094 0.000000 39 H 8.326092 4.696559 2.451927 0.000000 40 H 6.506357 6.336503 4.950084 4.296197 0.000000 41 H 4.090005 4.788004 4.288778 4.949116 2.476871 42 H 2.499592 7.481378 8.878856 10.711922 8.882071 43 H 3.188508 6.905889 8.533031 10.555694 9.373316 41 42 43 41 H 0.000000 42 H 6.532782 0.000000 43 H 6.992916 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8030521094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000064 -0.000050 0.000034 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3262 1788. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2844 1706. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000000991 0.000000412 -0.000000454 2 9 0.000000674 0.000002039 -0.000000432 3 9 0.000001344 -0.000000116 0.000000540 4 8 -0.000000595 -0.000000145 0.000000008 5 1 -0.000000561 -0.000000296 -0.000000483 6 7 0.000000616 -0.000000621 0.000000568 7 7 -0.000000104 -0.000000313 0.000000067 8 7 0.000000045 -0.000000782 0.000000492 9 7 -0.000000184 -0.000000247 -0.000000157 10 7 -0.000000299 -0.000000306 -0.000000338 11 6 0.000000301 -0.000000094 0.000000001 12 6 0.000000876 -0.000000736 0.000000296 13 6 0.000000432 -0.000000860 0.000000425 14 6 -0.000000091 -0.000000190 0.000000136 15 6 0.000000506 -0.000000098 0.000000072 16 6 0.000000109 0.000000885 -0.000000172 17 6 0.000000736 0.000001212 0.000000011 18 6 0.000001217 0.000001273 -0.000000028 19 6 0.000001449 0.000000603 0.000000456 20 6 0.000001321 0.000000309 0.000000214 21 6 0.000000034 -0.000000159 0.000000128 22 6 -0.000000211 -0.000000166 -0.000000167 23 6 -0.000001228 0.000000022 -0.000000328 24 6 -0.000000775 0.000000036 -0.000000242 25 6 -0.000000668 -0.000000117 -0.000000194 26 6 -0.000001158 0.000000134 -0.000000337 27 6 -0.000000986 -0.000000104 -0.000000553 28 6 -0.000000480 -0.000000089 -0.000000155 29 6 0.000000012 -0.000000352 -0.000000122 30 6 -0.000000031 -0.000000099 0.000000095 31 6 -0.000000530 0.000000044 0.000000352 32 1 -0.000000100 -0.000000003 -0.000000002 33 1 0.000001163 -0.000000918 0.000000682 34 1 -0.000000191 0.000001018 -0.000000335 35 1 0.000001559 0.000001581 0.000000034 36 1 0.000000347 -0.000000593 0.000000383 37 1 -0.000001609 0.000000327 -0.000000619 38 1 -0.000001511 0.000000271 -0.000000616 39 1 -0.000001398 0.000000179 -0.000000497 40 1 0.000000377 -0.000000364 0.000000280 41 1 0.000000221 -0.000000370 0.000000203 42 1 0.000000585 -0.000001027 0.000000491 43 1 -0.000000225 -0.000001179 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000073 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 88 106 154 DE= -1.77D-11 DEPred=-1.98D-11 R= 8.97D-01 Trust test= 8.97D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00115 0.00204 0.00306 0.00474 0.00768 Eigenvalues --- 0.01103 0.01304 0.01559 0.01650 0.01832 Eigenvalues --- 0.01900 0.02001 0.02022 0.02052 0.02085 Eigenvalues --- 0.02120 0.02168 0.02174 0.02202 0.02219 Eigenvalues --- 0.02234 0.02254 0.02277 0.02332 0.02418 Eigenvalues --- 0.02497 0.02533 0.02594 0.02612 0.02748 Eigenvalues --- 0.03543 0.03580 0.03932 0.04919 0.05566 Eigenvalues --- 0.05806 0.05951 0.06518 0.06749 0.07512 Eigenvalues --- 0.08049 0.08588 0.09157 0.10005 0.11916 Eigenvalues --- 0.12999 0.13395 0.15268 0.15732 0.15872 Eigenvalues --- 0.15906 0.15972 0.16000 0.16020 0.16096 Eigenvalues --- 0.16381 0.17778 0.19697 0.20662 0.21105 Eigenvalues --- 0.21997 0.22307 0.22528 0.23057 0.23541 Eigenvalues --- 0.24039 0.24186 0.24414 0.24905 0.24979 Eigenvalues --- 0.25379 0.25917 0.26252 0.26904 0.28595 Eigenvalues --- 0.28897 0.29968 0.31083 0.31661 0.32460 Eigenvalues --- 0.33183 0.33768 0.34422 0.34787 0.35026 Eigenvalues --- 0.35237 0.35295 0.35368 0.35420 0.35472 Eigenvalues --- 0.35539 0.35612 0.35676 0.35883 0.35979 Eigenvalues --- 0.36074 0.36242 0.36584 0.39835 0.42320 Eigenvalues --- 0.42734 0.43368 0.45439 0.46310 0.46364 Eigenvalues --- 0.47088 0.48284 0.48724 0.49321 0.49602 Eigenvalues --- 0.50944 0.51713 0.51848 0.53102 0.54167 Eigenvalues --- 0.55361 0.56041 0.59185 0.59800 0.64674 Eigenvalues --- 0.66438 0.71500 1.18856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.75020541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14796755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 0.00000 0.00000 2.74667 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28107 0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95975 0.00000 0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 -0.00000 0.00000 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2.45232 -0.00000 0.00000 0.00000 0.00000 2.45232 D42 -0.07057 -0.00000 0.00000 -0.00000 -0.00000 -0.07057 D43 0.09847 0.00000 0.00000 -0.00000 -0.00000 0.09847 D44 2.66864 0.00000 0.00000 -0.00000 -0.00000 2.66864 D45 -2.35732 0.00000 0.00000 0.00000 0.00000 -2.35732 D46 0.21285 0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86660 -0.00000 0.00000 -0.00001 -0.00001 -2.86660 D48 0.28901 -0.00000 0.00000 -0.00001 -0.00001 0.28900 D49 -0.27285 0.00000 0.00000 -0.00000 -0.00000 -0.27285 D50 2.88275 0.00000 0.00000 -0.00000 -0.00000 2.88275 D51 2.30172 -0.00000 0.00000 -0.00001 -0.00001 2.30171 D52 -0.82586 -0.00000 0.00000 -0.00001 -0.00001 -0.82587 D53 0.05896 -0.00000 0.00000 0.00001 0.00001 0.05897 D54 3.05693 -0.00000 0.00000 0.00001 0.00001 3.05694 D55 -2.49214 -0.00000 0.00000 0.00000 0.00000 -2.49213 D56 0.50583 -0.00000 0.00000 0.00000 0.00000 0.50583 D57 1.22439 -0.00000 0.00000 0.00001 0.00001 1.22440 D58 -2.06083 -0.00000 0.00000 0.00001 0.00001 -2.06082 D59 -0.20589 0.00000 0.00000 0.00001 0.00001 -0.20588 D60 -2.56108 0.00000 0.00000 0.00000 0.00000 -2.56107 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02054 -0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 D67 -2.83982 0.00000 0.00000 0.00000 0.00000 -2.83982 D68 0.48938 0.00000 0.00000 0.00000 0.00000 0.48939 D69 0.49330 -0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46068 -0.00000 0.00000 0.00000 0.00000 -2.46068 D71 -0.26551 0.00000 0.00000 0.00000 0.00000 -0.26550 D72 2.67513 0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74838 0.00000 0.00000 -0.00000 -0.00000 2.74837 D74 -0.24435 -0.00000 0.00000 -0.00000 -0.00000 -0.24435 D75 -0.10658 0.00000 0.00000 0.00000 0.00000 -0.10658 D76 3.00917 -0.00000 0.00000 0.00000 0.00000 3.00917 D77 1.22915 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00001 -0.00001 3.13993 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000040 0.000004 NO Predicted change in Energy=-1.371379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704794 5.287713 7.303582 2 9 0 -1.133242 7.890975 3.766155 3 9 0 3.822590 9.715659 3.919571 4 8 0 3.136764 5.682794 4.877088 5 1 0 3.383845 5.429994 3.961536 6 7 0 5.344253 7.383660 0.976040 7 7 0 4.519326 5.987254 2.532657 8 7 0 5.005887 7.108925 3.116841 9 7 0 2.010132 7.549708 8.469475 10 7 0 -0.422619 9.362524 15.450268 11 6 0 4.742454 6.202931 1.250428 12 6 0 5.487717 7.927058 2.170917 13 6 0 4.928924 7.269556 4.559359 14 6 0 3.522457 6.995626 5.054908 15 6 0 2.376018 8.048012 4.911731 16 6 0 1.037592 7.525825 4.551427 17 6 0 0.081568 8.356597 4.102364 18 6 0 0.274797 9.788487 4.207933 19 6 0 1.550890 10.215996 4.186970 20 6 0 2.585959 9.400617 4.372447 21 6 0 3.025141 7.624233 6.286461 22 6 0 2.275305 6.935006 7.356404 23 6 0 1.066974 5.490198 8.883083 24 6 0 1.322290 6.746503 9.352204 25 6 0 0.939914 7.292738 10.667428 26 6 0 0.257175 6.517376 11.611100 27 6 0 -0.095444 7.044539 12.840483 28 6 0 0.233004 8.368266 13.148858 29 6 0 0.915187 9.152636 12.215179 30 6 0 1.262824 8.615129 10.987745 31 6 0 -0.129876 8.918742 14.422283 32 1 0 4.461227 5.483672 0.494690 33 1 0 5.921488 8.890493 2.393952 34 1 0 0.833428 6.470129 4.665983 35 1 0 -0.580710 10.406736 4.473396 36 1 0 3.628623 8.430188 6.690204 37 1 0 0.550483 4.677666 9.371298 38 1 0 -0.004131 5.489115 11.389814 39 1 0 -0.624149 6.436040 13.564867 40 1 0 1.169499 10.178693 12.454604 41 1 0 1.791067 9.216226 10.258653 42 1 0 5.264833 8.271441 4.807232 43 1 0 5.590743 6.540321 5.033380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229226 0.000000 3 F 5.961820 5.283301 0.000000 4 O 2.845083 4.933881 4.201333 0.000000 5 H 3.742823 5.147686 4.308269 0.981424 0.000000 6 N 7.594501 7.071071 4.051920 4.794177 4.071020 7 N 5.583249 6.090746 4.038560 2.738710 1.908285 8 N 5.634077 6.222710 2.973151 2.936996 2.482608 9 N 2.563037 5.667316 5.355182 4.202369 5.167377 10 N 9.354062 11.797836 12.292416 11.747415 12.725758 11 C 6.834155 6.610762 4.506632 4.000181 3.129434 12 C 6.900790 6.810520 3.004918 4.229310 3.723967 13 C 4.674770 6.145338 2.759841 2.414664 2.475611 14 C 3.358184 4.913050 2.962710 1.379822 1.914649 15 C 3.713589 3.694848 2.420330 2.484793 2.961859 16 C 3.609523 2.337200 3.598726 2.812356 3.200841 17 C 4.722362 1.343727 3.984433 4.133236 4.414733 18 C 5.646672 2.403808 3.560238 5.049292 5.359418 19 C 5.833089 3.575944 2.341465 4.851926 5.129947 20 C 5.126791 4.059441 1.354106 3.792132 4.070789 21 C 2.870048 4.869829 3.257630 2.401662 3.216929 22 C 1.744089 5.042019 4.683796 2.908118 3.875442 23 C 1.715412 6.065280 7.077032 4.513216 5.439957 24 C 2.543862 6.208333 6.676892 4.944741 5.919671 25 C 3.990067 7.230728 7.727480 6.398915 7.376422 26 C 4.707694 8.084750 9.060950 7.371260 8.335124 27 C 6.081494 9.172617 10.102898 8.701562 9.672017 28 C 6.769286 9.493658 9.994015 9.168738 10.147321 29 C 6.299595 8.784864 8.808354 8.415627 9.384826 30 C 4.983984 7.643094 7.597543 7.032096 8.000714 31 C 8.199165 10.752494 11.250068 10.594954 11.573454 32 H 7.348287 6.913441 5.481549 4.582496 3.630793 33 H 7.407091 7.256114 2.722827 4.920364 4.568589 34 H 3.018992 2.587717 4.475007 2.443322 2.843018 35 H 6.279958 2.671055 4.491476 6.024800 6.383389 36 H 3.735305 5.613926 3.060469 3.328287 4.062846 37 H 2.445413 6.676669 8.112298 5.281766 6.153004 38 H 4.433766 8.072422 9.397447 7.233141 8.164630 39 H 6.778372 9.919212 11.115805 9.496807 10.454669 40 H 7.123290 9.274989 8.949865 9.027845 9.979262 41 H 4.916616 7.242956 6.675364 6.577028 7.518390 42 H 5.273355 6.493378 2.225707 3.351814 3.511003 43 H 4.671558 6.974388 3.801277 2.604188 2.692968 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355049 0.000000 9 N 8.203384 6.631977 6.149758 0.000000 10 N 15.705922 14.236570 13.662386 7.611574 0.000000 11 C 1.353356 1.319247 2.091344 7.835434 15.436854 12 C 1.320452 2.198062 1.340252 7.204709 14.605951 13 C 3.609113 2.433020 1.453473 4.887416 12.313871 14 C 4.484047 2.893495 2.443257 3.775367 11.367908 15 C 4.974078 3.807950 3.319597 3.611056 10.982763 16 C 5.599191 4.308724 4.240190 4.037016 11.148561 17 C 6.198094 5.269863 5.174636 4.841702 11.403553 18 C 6.475162 5.939019 5.545607 5.117056 11.271998 19 C 5.720297 5.424999 4.768235 5.065555 11.466693 20 C 4.817871 4.332872 3.561524 4.532448 11.479160 21 C 5.799718 4.359281 3.772982 2.408598 9.944046 22 C 7.094278 5.403924 5.045812 1.298885 8.870303 23 C 9.187037 7.245254 7.168323 2.302650 7.767993 24 C 9.313554 7.569922 7.251206 1.377489 6.861097 25 C 10.645632 8.982816 8.577721 2.458129 5.386656 26 C 11.820885 10.043161 9.749494 3.742776 4.826613 27 C 13.056429 11.343070 10.980753 4.877946 3.505863 28 C 13.239026 11.693823 11.180685 5.071967 2.591308 29 C 12.209183 10.805586 10.182845 4.218837 3.507076 30 C 10.881582 9.433930 8.844790 2.834657 4.828398 31 C 14.598768 13.098546 12.548487 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594973 16.203912 33 H 2.148073 3.227087 2.129525 7.349040 14.523701 34 H 5.898963 4.286034 4.496367 4.125127 11.235854 35 H 7.515030 7.022012 6.627659 5.553712 11.027560 36 H 6.057251 4.903721 4.051113 2.561360 9.696418 37 H 10.039074 8.014596 8.054805 3.345517 7.736193 38 H 11.859225 9.957863 9.806434 4.102643 5.627230 39 H 13.964182 12.180574 11.887444 5.843177 3.487070 40 H 12.529893 11.279828 10.551548 4.847627 3.489266 41 H 10.106945 8.806854 8.110565 2.454880 5.645766 42 H 3.933510 3.308623 2.067829 4.952373 12.116591 43 H 4.151383 2.776226 2.082903 5.064226 12.354631 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073184 3.612094 1.516165 0.000000 15 C 4.733865 4.148417 2.692116 1.562799 0.000000 16 C 5.135430 5.062750 3.899769 2.590204 1.481176 17 C 5.873301 5.756860 4.988723 3.820902 2.452508 18 C 6.446938 5.898211 5.303717 4.366319 2.817750 19 C 5.908811 4.980192 4.497921 3.874425 2.430281 20 C 4.962124 3.929162 3.172672 2.669600 1.471204 21 C 5.507349 4.805590 2.594816 1.469419 1.578238 22 C 6.626137 6.180051 3.870023 2.618385 2.688002 23 C 8.501444 8.398478 6.064269 4.790681 4.901800 24 C 8.810889 8.385427 6.021026 4.834206 4.745743 25 C 10.214053 9.657929 7.295289 6.185320 5.980041 26 C 11.294252 10.884063 8.492235 7.339921 7.191237 27 C 12.587412 12.074361 9.688752 8.585265 8.365417 28 C 12.907225 12.178747 9.850803 8.844018 8.517355 29 C 11.982257 11.103931 8.846901 7.919597 7.529580 30 C 10.617997 9.801002 7.521636 6.551892 6.203126 31 C 14.304300 13.514318 11.206630 10.236485 9.873616 32 H 1.080538 3.135850 4.464264 4.895190 5.516719 33 H 3.149723 1.079865 2.881251 4.052969 4.429373 34 H 5.197874 5.478176 4.174151 2.767361 2.220291 35 H 7.509698 6.948095 6.340769 5.367476 3.807617 36 H 5.982680 4.912569 2.752881 2.177942 2.208630 37 H 9.265397 9.315596 7.003099 5.730339 5.880438 38 H 11.218143 11.004182 8.611627 7.405230 7.360613 39 H 13.435035 13.015381 10.612754 9.482978 9.299259 40 H 12.413954 11.378537 9.215815 8.391890 7.930348 41 H 9.946796 8.985470 6.790996 5.916734 5.504223 42 H 4.147586 2.668040 1.085381 2.173689 2.899327 43 H 3.891549 3.182349 1.092924 2.117918 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762847 2.371377 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737814 4.070463 3.646712 2.647994 22 C 3.122322 4.173988 4.696516 4.618981 3.883265 23 C 4.786217 5.660612 6.399989 6.679881 6.159913 24 C 4.871946 5.629619 6.067490 6.226498 5.782661 25 C 6.121220 6.705864 6.956740 7.135480 6.839547 26 C 7.173911 7.732702 8.093662 8.394712 8.132306 27 C 8.379967 8.837848 9.065719 9.362257 9.189596 28 C 8.675995 9.047769 9.053117 9.244802 9.144809 29 C 7.835469 8.194288 8.057939 8.123237 8.022557 30 C 6.531730 6.990756 6.951174 6.992589 6.791896 31 C 10.036782 10.337381 10.259297 10.453205 10.421477 32 H 5.687599 6.360065 7.060157 6.670673 5.822035 33 H 5.510849 6.108059 5.998504 4.906526 3.911576 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305244 2.186172 1.088390 2.159199 3.324192 36 H 3.479322 4.391347 4.388029 3.711100 2.720456 37 H 5.619648 6.443297 7.270271 7.651874 7.172025 38 H 7.210888 7.831776 8.375071 8.754568 8.441082 39 H 9.229903 9.681195 9.979941 10.342331 10.178119 40 H 8.337584 8.617629 8.304236 8.276510 8.242149 41 H 5.999801 6.446801 6.264007 6.158130 5.942498 42 H 4.300110 5.231666 5.249862 4.237852 2.939464 43 H 4.683448 5.875088 6.284205 5.526971 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821649 7.723132 6.623451 5.703780 4.229335 32 H 6.339476 7.346274 9.049095 9.481731 10.915904 33 H 5.014366 6.460999 8.788466 8.612003 9.788734 34 H 2.959985 3.087634 4.335751 4.719750 6.058496 35 H 4.902212 5.340549 6.806801 6.389169 7.097557 36 H 1.084787 2.123879 4.473735 3.903871 4.933686 37 H 4.931775 3.482872 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725980 2.737201 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929261 6.142960 5.894766 4.629056 3.402271 41 H 4.453728 3.723104 4.037300 2.672253 2.142747 42 H 2.761018 4.149893 6.478417 6.206920 7.348788 43 H 3.054078 4.067474 6.032202 6.075727 7.344307 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929676 13.252100 13.650155 12.783018 11.407893 33 H 11.075737 12.195944 12.177831 11.026707 9.779175 34 H 6.969142 8.247133 8.713358 8.012046 6.689550 35 H 8.171657 9.030393 8.948806 7.984088 7.003229 36 H 6.264242 7.322201 7.297141 6.197581 4.909182 37 H 2.913293 4.249065 5.290678 5.314698 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628209 9.735039 9.742248 8.635600 7.371088 43 H 8.468405 9.671496 9.894834 8.958976 7.647887 31 32 33 34 35 31 C 0.000000 32 H 15.061733 0.000000 33 H 13.464790 4.164851 0.000000 34 H 10.104903 5.615488 6.075248 0.000000 35 H 10.069644 8.092453 6.992972 4.187332 0.000000 36 H 8.611042 6.910831 4.891513 3.968932 5.151646 37 H 6.630389 9.733331 9.761095 5.043111 7.621764 38 H 4.579741 11.774684 11.296365 6.846444 8.506014 39 H 2.672691 14.056941 13.177976 9.017529 9.920845 40 H 2.673503 13.263417 11.200785 8.633019 8.174039 41 H 4.595034 10.788730 8.889320 6.303657 6.364891 42 H 11.044052 5.197640 2.576498 4.785607 6.232279 43 H 11.248728 4.794999 3.549546 4.771997 7.304079 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628208 2.245095 0.000000 39 H 8.326085 4.696558 2.451927 0.000000 40 H 6.506371 6.336502 4.950084 4.296198 0.000000 41 H 4.090024 4.788003 4.288779 4.949116 2.476871 42 H 2.499594 7.481378 8.878835 10.711908 8.882098 43 H 3.188508 6.905885 8.532990 10.555664 9.373352 41 42 43 41 H 0.000000 42 H 6.532814 0.000000 43 H 6.992960 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028818889 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000047 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3317 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2166. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3317 322. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001083 -0.000000006 -0.000000367 2 9 0.000000544 0.000001915 -0.000000359 3 9 0.000001465 -0.000000247 0.000000501 4 8 -0.000000466 -0.000000040 -0.000000558 5 1 -0.000000569 0.000000021 0.000000110 6 7 0.000000695 -0.000000390 0.000000435 7 7 -0.000000194 -0.000000411 0.000000089 8 7 0.000000522 -0.000000614 0.000000464 9 7 -0.000000274 -0.000000079 0.000000007 10 7 -0.000000497 0.000000039 0.000000410 11 6 0.000000123 -0.000000368 0.000000105 12 6 0.000000709 -0.000000657 0.000000351 13 6 0.000000040 -0.000000798 0.000000214 14 6 -0.000000034 -0.000000372 0.000000161 15 6 0.000000408 0.000000282 0.000000199 16 6 0.000000388 0.000000931 -0.000000180 17 6 0.000000709 0.000001203 -0.000000287 18 6 0.000001438 0.000001410 0.000000198 19 6 0.000001521 0.000000745 0.000000215 20 6 0.000000855 -0.000000013 0.000000476 21 6 0.000000162 -0.000000233 -0.000000030 22 6 -0.000000366 -0.000000161 -0.000000052 23 6 -0.000001172 0.000000216 -0.000000624 24 6 -0.000000628 -0.000000010 -0.000000176 25 6 -0.000000595 -0.000000010 -0.000000229 26 6 -0.000001083 0.000000090 -0.000000490 27 6 -0.000001075 0.000000206 -0.000000208 28 6 -0.000000504 -0.000000098 -0.000000095 29 6 -0.000000065 -0.000000217 0.000000217 30 6 -0.000000109 -0.000000316 0.000000018 31 6 -0.000000264 -0.000000471 -0.000000748 32 1 -0.000000065 -0.000000045 0.000000002 33 1 0.000001196 -0.000000971 0.000000779 34 1 -0.000000202 0.000000911 -0.000000341 35 1 0.000001560 0.000001519 0.000000048 36 1 0.000000379 -0.000000628 0.000000356 37 1 -0.000001596 0.000000341 -0.000000660 38 1 -0.000001539 0.000000268 -0.000000627 39 1 -0.000001390 0.000000223 -0.000000588 40 1 0.000000398 -0.000000469 0.000000263 41 1 0.000000294 -0.000000361 0.000000178 42 1 0.000000592 -0.000001064 0.000000554 43 1 -0.000000224 -0.000001269 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000548 RMS 0.000000066 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 88 104 106 155 DE= 0.00D+00 DEPred=-1.37D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00104 0.00225 0.00308 0.00471 0.00769 Eigenvalues --- 0.01106 0.01328 0.01561 0.01651 0.01832 Eigenvalues --- 0.01901 0.02000 0.02025 0.02053 0.02090 Eigenvalues --- 0.02120 0.02168 0.02173 0.02202 0.02219 Eigenvalues --- 0.02234 0.02257 0.02278 0.02335 0.02411 Eigenvalues --- 0.02498 0.02533 0.02595 0.02612 0.02745 Eigenvalues --- 0.03496 0.03595 0.03936 0.04916 0.05566 Eigenvalues --- 0.05805 0.05957 0.06520 0.06748 0.07531 Eigenvalues --- 0.08041 0.08597 0.09191 0.10084 0.11915 Eigenvalues --- 0.13105 0.13588 0.15265 0.15732 0.15878 Eigenvalues --- 0.15910 0.15972 0.16000 0.16021 0.16098 Eigenvalues --- 0.16390 0.17775 0.19685 0.20706 0.21090 Eigenvalues --- 0.21997 0.22309 0.22525 0.23043 0.23554 Eigenvalues --- 0.24037 0.24191 0.24413 0.24908 0.24984 Eigenvalues --- 0.25402 0.25921 0.26228 0.27077 0.28659 Eigenvalues --- 0.28909 0.29931 0.31091 0.31717 0.32459 Eigenvalues --- 0.33186 0.33848 0.34434 0.34796 0.35053 Eigenvalues --- 0.35279 0.35292 0.35375 0.35441 0.35474 Eigenvalues --- 0.35542 0.35612 0.35675 0.35893 0.35984 Eigenvalues --- 0.36074 0.36270 0.36594 0.39887 0.42337 Eigenvalues --- 0.42735 0.43343 0.45387 0.46313 0.46363 Eigenvalues --- 0.47085 0.48338 0.48722 0.49311 0.49663 Eigenvalues --- 0.50954 0.51715 0.51849 0.53480 0.54449 Eigenvalues --- 0.55467 0.56066 0.59232 0.59821 0.64757 Eigenvalues --- 0.66362 0.71604 1.20277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-3.65322827D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43307 0.56693 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 3.29585 0.00000 0.00000 -0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 0.00000 -0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74667 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 -0.00000 0.00000 2.04192 R17 2.04065 0.00000 -0.00000 0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 -0.00000 -0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 -0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73769 0.00000 -0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 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-0.00000 -0.00000 0.00182 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D93 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D99 3.13993 0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.618748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704798 5.287712 7.303585 2 9 0 -1.133239 7.890951 3.766142 3 9 0 3.822584 9.715663 3.919579 4 8 0 3.136770 5.682795 4.877090 5 1 0 3.383857 5.429995 3.961540 6 7 0 5.344240 7.383671 0.976040 7 7 0 4.519336 5.987256 2.532662 8 7 0 5.005889 7.108932 3.116843 9 7 0 2.010132 7.549708 8.469476 10 7 0 -0.422612 9.362524 15.450271 11 6 0 4.742455 6.202935 1.250432 12 6 0 5.487704 7.927070 2.170916 13 6 0 4.928924 7.269563 4.559361 14 6 0 3.522458 6.995629 5.054910 15 6 0 2.376014 8.048011 4.911731 16 6 0 1.037593 7.525816 4.551425 17 6 0 0.081567 8.356581 4.102353 18 6 0 0.274788 9.788473 4.207916 19 6 0 1.550880 10.215989 4.186958 20 6 0 2.585950 9.400615 4.372446 21 6 0 3.025139 7.624235 6.286462 22 6 0 2.275306 6.935006 7.356406 23 6 0 1.066978 5.490198 8.883086 24 6 0 1.322292 6.746504 9.352206 25 6 0 0.939916 7.292739 10.667430 26 6 0 0.257143 6.517389 11.611088 27 6 0 -0.095474 7.044551 12.840472 28 6 0 0.233009 8.368267 13.148861 29 6 0 0.915224 9.152625 12.215195 30 6 0 1.262859 8.615118 10.987761 31 6 0 -0.129870 8.918742 14.422286 32 1 0 4.461233 5.483672 0.494695 33 1 0 5.921465 8.890510 2.393950 34 1 0 0.833433 6.470119 4.665985 35 1 0 -0.580723 10.406718 4.473371 36 1 0 3.628618 8.430193 6.690204 37 1 0 0.550491 4.677665 9.371303 38 1 0 -0.004192 5.489138 11.389789 39 1 0 -0.624205 6.436062 13.564844 40 1 0 1.169563 10.178673 12.454632 41 1 0 1.791128 9.216206 10.258680 42 1 0 5.264832 8.271449 4.807235 43 1 0 5.590745 6.540329 5.033381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229227 0.000000 3 F 5.961816 5.283303 0.000000 4 O 2.845086 4.933877 4.201331 0.000000 5 H 3.742826 5.147683 4.308270 0.981423 0.000000 6 N 7.594498 7.071049 4.051919 4.794172 4.071015 7 N 5.583251 6.090742 4.038567 2.738709 1.908283 8 N 5.634079 6.222703 2.973153 2.936995 2.482606 9 N 2.563037 5.667326 5.355175 4.202371 5.167378 10 N 9.354062 11.797856 12.292406 11.747416 12.725759 11 C 6.834154 6.610747 4.506636 4.000177 3.129430 12 C 6.900788 6.810502 3.004914 4.229307 3.723962 13 C 4.674772 6.145335 2.759840 2.414663 2.475608 14 C 3.358185 4.913048 2.962707 1.379822 1.914649 15 C 3.713589 3.694848 2.420329 2.484793 2.961861 16 C 3.609522 2.337200 3.598727 2.812353 3.200841 17 C 4.722363 1.343727 3.984434 4.133233 4.414731 18 C 5.646675 2.403808 3.560238 5.049289 5.359416 19 C 5.833092 3.575945 2.341465 4.851925 5.129947 20 C 5.126790 4.059441 1.354107 3.792131 4.070789 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744090 5.042024 4.683790 2.908120 3.875443 23 C 1.715412 6.065286 7.077027 4.513218 5.439960 24 C 2.543862 6.208342 6.676886 4.944742 5.919674 25 C 3.990067 7.230741 7.727472 6.398916 7.376424 26 C 4.707695 8.084739 9.060939 7.371263 8.335127 27 C 6.081495 9.172612 10.102887 8.701565 9.672020 28 C 6.769286 9.493676 9.994006 9.168740 10.147323 29 C 6.299595 8.784904 8.808348 8.415627 9.384826 30 C 4.983984 7.643134 7.597538 7.032096 8.000715 31 C 8.199165 10.752513 11.250059 10.594955 11.573455 32 H 7.348287 6.913427 5.481555 4.582492 3.630790 33 H 7.407088 7.256093 2.722816 4.920360 4.568584 34 H 3.018989 2.587717 4.475008 2.443319 2.843021 35 H 6.279963 2.671054 4.491476 6.024798 6.383388 36 H 3.735305 5.613929 3.060460 3.328287 4.062845 37 H 2.445412 6.676675 8.112294 5.281769 6.153008 38 H 4.433767 8.072389 9.397434 7.233146 8.164635 39 H 6.778372 9.919193 11.115792 9.496811 10.454673 40 H 7.123290 9.275044 8.949862 9.027844 9.979261 41 H 4.916615 7.243016 6.675363 6.577025 7.518388 42 H 5.273356 6.493378 2.225706 3.351813 3.511001 43 H 4.671559 6.974384 3.801275 2.604186 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631978 6.149758 0.000000 10 N 15.705917 14.236570 13.662384 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204704 14.605945 13 C 3.609113 2.433019 1.453472 4.887416 12.313869 14 C 4.484044 2.893496 2.443257 3.775367 11.367907 15 C 4.974071 3.807954 3.319598 3.611056 10.982763 16 C 5.599178 4.308725 4.240188 4.037020 11.148567 17 C 6.198073 5.269860 5.174630 4.841711 11.403568 18 C 6.475140 5.939016 5.545601 5.117067 11.272016 19 C 5.720280 5.424999 4.768232 5.065563 11.466704 20 C 4.817862 4.332875 3.561523 4.532448 11.479160 21 C 5.799714 4.359282 3.772981 2.408598 9.944046 22 C 7.094274 5.403925 5.045812 1.298885 8.870303 23 C 9.187033 7.245255 7.168324 2.302650 7.767993 24 C 9.313550 7.569924 7.251206 1.377489 6.861097 25 C 10.645627 8.982817 8.577720 2.458129 5.386656 26 C 11.820881 10.043164 9.749497 3.742776 4.826613 27 C 13.056425 11.343072 10.980755 4.877946 3.505863 28 C 13.239021 11.693823 11.180683 5.071967 2.591308 29 C 12.209177 10.805584 10.182840 4.218836 3.507076 30 C 10.881576 9.433929 8.844785 2.834656 4.828398 31 C 14.598762 13.098546 12.548485 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594972 16.203910 33 H 2.148074 3.227087 2.129524 7.349034 14.523693 34 H 5.898954 4.286037 4.496367 4.125128 11.235857 35 H 7.515007 7.022008 6.627653 5.553728 11.027587 36 H 6.057247 4.903721 4.051112 2.561359 9.696416 37 H 10.039071 8.014598 8.054806 3.345516 7.736194 38 H 11.859222 9.957868 9.806441 4.102644 5.627230 39 H 13.964179 12.180578 11.887448 5.843177 3.487070 40 H 12.529886 11.279825 10.551540 4.847626 3.489266 41 H 10.106938 8.806850 8.110556 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116587 43 H 4.151386 2.776221 2.082902 5.064226 12.354629 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612090 1.516165 0.000000 15 C 4.733864 4.148410 2.692118 1.562800 0.000000 16 C 5.135424 5.062738 3.899768 2.590203 1.481175 17 C 5.873289 5.756843 4.988721 3.820901 2.452508 18 C 6.446925 5.898193 5.303716 4.366319 2.817750 19 C 5.908802 4.980176 4.497921 3.874427 2.430282 20 C 4.962121 3.929153 3.172672 2.669600 1.471204 21 C 5.507347 4.805585 2.594816 1.469419 1.578237 22 C 6.626135 6.180048 3.870023 2.618386 2.688002 23 C 8.501443 8.398475 6.064269 4.790682 4.901799 24 C 8.810888 8.385423 6.021026 4.834206 4.745742 25 C 10.214051 9.657924 7.295289 6.185320 5.980040 26 C 11.294251 10.884062 8.492241 7.339922 7.191230 27 C 12.587411 12.074358 9.688757 8.585266 8.365411 28 C 12.907222 12.178742 9.850801 8.844018 8.517355 29 C 11.982254 11.103923 8.846893 7.919595 7.529586 30 C 10.617995 9.800994 7.521628 6.551889 6.203133 31 C 14.304297 13.514312 11.206627 10.236484 9.873615 32 H 1.080538 3.135850 4.464263 4.895189 5.516719 33 H 3.149724 1.079865 2.881252 4.052964 4.429363 34 H 5.197870 5.478167 4.174150 2.767360 2.220290 35 H 7.509684 6.948076 6.340769 5.367478 3.807618 36 H 5.982678 4.912565 2.752881 2.177942 2.208630 37 H 9.265396 9.315593 7.003100 5.730340 5.880438 38 H 11.218144 11.004184 8.611638 7.405233 7.360601 39 H 13.435034 13.015380 10.612761 9.482980 9.299250 40 H 12.413950 11.378527 9.215803 8.391887 7.930359 41 H 9.946793 8.985459 6.790982 5.916730 5.504238 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182353 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646717 2.647994 22 C 3.122324 4.173993 4.696523 4.618987 3.883265 23 C 4.786218 5.660617 6.399995 6.679886 6.159912 24 C 4.871948 5.629627 6.067500 6.226505 5.782660 25 C 6.121224 6.705875 6.956752 7.135488 6.839547 26 C 7.173901 7.732693 8.093654 8.394706 8.132298 27 C 8.379961 8.837843 9.065716 9.362253 9.189588 28 C 8.676000 9.047783 9.053133 9.244813 9.144809 29 C 7.835487 8.194320 8.057976 8.123262 8.022565 30 C 6.531749 6.990789 6.951212 6.992615 6.791905 31 C 10.036788 10.337396 10.259315 10.453215 10.421477 32 H 5.687594 6.360053 7.060145 6.670666 5.822034 33 H 5.510835 6.108038 5.998481 4.906505 3.911562 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479322 4.391350 4.388035 3.711105 2.720455 37 H 5.619649 6.443302 7.270278 7.651879 7.172024 38 H 7.210866 7.831750 8.375047 8.754550 8.441067 39 H 9.229889 9.681179 9.979927 10.342320 10.178107 40 H 8.337610 8.617675 8.304288 8.276547 8.242164 41 H 5.999833 6.446853 6.264065 6.158173 5.942517 42 H 4.300112 5.231667 5.249865 4.237856 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346273 9.049094 9.481730 10.915903 33 H 5.014360 6.460994 8.788461 8.611997 9.788728 34 H 2.959984 3.087633 4.335749 4.719750 6.058497 35 H 4.902219 5.340559 6.806810 6.389184 7.097576 36 H 1.084787 2.123879 4.473734 3.903871 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453726 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478417 6.206919 7.348786 43 H 3.054079 4.067475 6.032203 6.075727 7.344307 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929674 13.252099 13.650153 12.783017 11.407892 33 H 11.075734 12.195940 12.177824 11.026696 9.779164 34 H 6.969131 8.247125 8.713360 8.012060 6.689565 35 H 8.171652 9.030393 8.948830 7.984137 7.003278 36 H 6.264244 7.322203 7.297139 6.197576 4.909176 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628214 9.735042 9.742245 8.635591 7.371078 43 H 8.468415 9.671504 9.894833 8.958965 7.647875 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464781 4.164851 0.000000 34 H 10.104905 5.615486 6.075238 0.000000 35 H 10.069670 8.092439 6.992949 4.187331 0.000000 36 H 8.611040 6.910830 4.891507 3.968931 5.151655 37 H 6.630389 9.733331 9.761091 5.043111 7.621774 38 H 4.579740 11.774682 11.296366 6.846421 8.505987 39 H 2.672691 14.056939 13.177974 9.017514 9.920830 40 H 2.673503 13.263417 11.200771 8.633039 8.174108 41 H 4.595033 10.788729 8.889306 6.303682 6.364966 42 H 11.044048 5.197641 2.576500 4.785607 6.232283 43 H 11.248726 4.794996 3.549552 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628214 2.245094 0.000000 39 H 8.326088 4.696558 2.451927 0.000000 40 H 6.506363 6.336502 4.950084 4.296197 0.000000 41 H 4.090013 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481377 8.878845 10.711915 8.882084 43 H 3.188509 6.905885 8.533010 10.555678 9.373333 41 42 43 41 H 0.000000 42 H 6.532797 0.000000 43 H 6.992937 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193389 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029269940 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1751. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1926 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1751. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2567 1753. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001042 0.000000178 -0.000000424 2 9 0.000000645 0.000001967 -0.000000371 3 9 0.000001201 -0.000000291 0.000000600 4 8 -0.000000554 -0.000000126 -0.000000139 5 1 -0.000000557 -0.000000112 -0.000000227 6 7 0.000000679 -0.000000542 0.000000625 7 7 -0.000000216 -0.000000478 0.000000041 8 7 0.000000325 -0.000000543 0.000000332 9 7 -0.000000229 -0.000000209 -0.000000094 10 7 -0.000000370 -0.000000183 -0.000000071 11 6 0.000000232 -0.000000147 0.000000007 12 6 0.000000817 -0.000000730 0.000000291 13 6 0.000000172 -0.000000839 0.000000407 14 6 -0.000000047 -0.000000292 0.000000092 15 6 0.000000583 0.000000217 0.000000151 16 6 0.000000139 0.000000895 -0.000000216 17 6 0.000000644 0.000001279 -0.000000185 18 6 0.000001366 0.000001287 0.000000070 19 6 0.000001514 0.000000534 0.000000387 20 6 0.000001264 0.000000379 0.000000199 21 6 0.000000111 -0.000000259 0.000000138 22 6 -0.000000336 -0.000000107 -0.000000069 23 6 -0.000001197 0.000000185 -0.000000437 24 6 -0.000000702 -0.000000020 -0.000000222 25 6 -0.000000641 -0.000000062 -0.000000203 26 6 -0.000001092 0.000000114 -0.000000403 27 6 -0.000001005 0.000000067 -0.000000403 28 6 -0.000000513 -0.000000058 -0.000000047 29 6 -0.000000048 -0.000000288 0.000000058 30 6 -0.000000110 -0.000000213 0.000000059 31 6 -0.000000392 -0.000000202 -0.000000204 32 1 -0.000000073 -0.000000016 0.000000017 33 1 0.000001158 -0.000000984 0.000000722 34 1 -0.000000192 0.000000888 -0.000000348 35 1 0.000001552 0.000001577 0.000000078 36 1 0.000000391 -0.000000612 0.000000345 37 1 -0.000001608 0.000000326 -0.000000656 38 1 -0.000001495 0.000000264 -0.000000604 39 1 -0.000001371 0.000000190 -0.000000545 40 1 0.000000367 -0.000000424 0.000000251 41 1 0.000000241 -0.000000351 0.000000190 42 1 0.000000577 -0.000001026 0.000000505 43 1 -0.000000187 -0.000001233 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001967 RMS 0.000000632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000040 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 88 104 106 156 DE= 2.64D-11 DEPred=-1.62D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00142 0.00211 0.00312 0.00482 0.00766 Eigenvalues --- 0.01096 0.01310 0.01559 0.01652 0.01832 Eigenvalues --- 0.01898 0.02000 0.02019 0.02052 0.02088 Eigenvalues --- 0.02120 0.02168 0.02173 0.02201 0.02219 Eigenvalues --- 0.02234 0.02254 0.02276 0.02336 0.02410 Eigenvalues --- 0.02504 0.02535 0.02591 0.02613 0.02754 Eigenvalues --- 0.03458 0.03576 0.03923 0.04931 0.05559 Eigenvalues --- 0.05802 0.05966 0.06521 0.06745 0.07512 Eigenvalues --- 0.08003 0.08593 0.09151 0.10031 0.11890 Eigenvalues --- 0.13023 0.13427 0.15270 0.15727 0.15883 Eigenvalues --- 0.15906 0.15971 0.16000 0.16021 0.16095 Eigenvalues --- 0.16373 0.17735 0.19633 0.20651 0.21019 Eigenvalues --- 0.22002 0.22310 0.22501 0.23005 0.23518 Eigenvalues --- 0.24026 0.24160 0.24412 0.24903 0.24984 Eigenvalues --- 0.25359 0.25907 0.26134 0.26999 0.28550 Eigenvalues --- 0.28789 0.29823 0.31089 0.31691 0.32412 Eigenvalues --- 0.33167 0.33800 0.34421 0.34801 0.35036 Eigenvalues --- 0.35254 0.35297 0.35372 0.35427 0.35472 Eigenvalues --- 0.35525 0.35612 0.35676 0.35885 0.35980 Eigenvalues --- 0.36072 0.36260 0.36596 0.39858 0.42326 Eigenvalues --- 0.42734 0.43362 0.45540 0.46289 0.46371 Eigenvalues --- 0.47106 0.48266 0.48751 0.49363 0.49697 Eigenvalues --- 0.50926 0.51722 0.51813 0.53100 0.54292 Eigenvalues --- 0.55197 0.56088 0.59173 0.59770 0.64661 Eigenvalues --- 0.66598 0.71157 1.19356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-3.14471874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48281 0.51719 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 -0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 -0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 0.00000 2.74666 R13 2.45454 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-0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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=-1.152074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704797 5.287710 7.303585 2 9 0 -1.133237 7.890966 3.766141 3 9 0 3.822592 9.715660 3.919583 4 8 0 3.136764 5.682794 4.877087 5 1 0 3.383848 5.429995 3.961536 6 7 0 5.344242 7.383669 0.976041 7 7 0 4.519328 5.987256 2.532658 8 7 0 5.005887 7.108928 3.116843 9 7 0 2.010131 7.549707 8.469476 10 7 0 -0.422617 9.362526 15.450269 11 6 0 4.742449 6.202936 1.250429 12 6 0 5.487709 7.927065 2.170918 13 6 0 4.928924 7.269556 4.559361 14 6 0 3.522457 6.995626 5.054910 15 6 0 2.376016 8.048012 4.911733 16 6 0 1.037593 7.525822 4.551426 17 6 0 0.081571 8.356591 4.102354 18 6 0 0.274796 9.788482 4.207918 19 6 0 1.550890 10.215994 4.186961 20 6 0 2.585957 9.400617 4.372448 21 6 0 3.025140 7.624233 6.286463 22 6 0 2.275306 6.935004 7.356406 23 6 0 1.066978 5.490196 8.883086 24 6 0 1.322291 6.746502 9.352207 25 6 0 0.939915 7.292738 10.667430 26 6 0 0.257165 6.517380 11.611098 27 6 0 -0.095453 7.044543 12.840481 28 6 0 0.233006 8.368267 13.148860 29 6 0 0.915199 9.152633 12.215184 30 6 0 1.262835 8.615125 10.987751 31 6 0 -0.129874 8.918743 14.422284 32 1 0 4.461223 5.483677 0.494691 33 1 0 5.921476 8.890501 2.393954 34 1 0 0.833429 6.470127 4.665986 35 1 0 -0.580713 10.406729 4.473374 36 1 0 3.628622 8.430188 6.690206 37 1 0 0.550489 4.677664 9.371303 38 1 0 -0.004150 5.489122 11.389808 39 1 0 -0.624167 6.436048 13.564861 40 1 0 1.169520 10.178687 12.454613 41 1 0 1.791087 9.216219 10.258662 42 1 0 5.264835 8.271440 4.807237 43 1 0 5.590742 6.540318 5.033379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229234 0.000000 3 F 5.961818 5.283303 0.000000 4 O 2.845086 4.933876 4.201331 0.000000 5 H 3.742827 5.147680 4.308269 0.981423 0.000000 6 N 7.594499 7.071050 4.051919 4.794173 4.071016 7 N 5.583251 6.090737 4.038564 2.738708 1.908283 8 N 5.634078 6.222702 2.973152 2.936995 2.482606 9 N 2.563037 5.667325 5.355175 4.202371 5.167378 10 N 9.354062 11.797851 12.292405 11.747417 12.725760 11 C 6.834155 6.610744 4.506634 4.000178 3.129431 12 C 6.900789 6.810504 3.004915 4.229308 3.723963 13 C 4.674770 6.145335 2.759839 2.414663 2.475608 14 C 3.358185 4.913048 2.962707 1.379822 1.914649 15 C 3.713591 3.694848 2.420329 2.484793 2.961860 16 C 3.609527 2.337200 3.598727 2.812353 3.200840 17 C 4.722370 1.343727 3.984434 4.133232 4.414729 18 C 5.646681 2.403808 3.560238 5.049289 5.359414 19 C 5.833096 3.575944 2.341465 4.851924 5.129945 20 C 5.126793 4.059441 1.354107 3.792130 4.070788 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744090 5.042025 4.683790 2.908120 3.875443 23 C 1.715412 6.065292 7.077028 4.513218 5.439960 24 C 2.543862 6.208344 6.676886 4.944743 5.919674 25 C 3.990067 7.230742 7.727472 6.398917 7.376424 26 C 4.707695 8.084757 9.060942 7.371263 8.335127 27 C 6.081495 9.172626 10.102889 8.701565 9.672020 28 C 6.769286 9.493673 9.994006 9.168740 10.147323 29 C 6.299595 8.784886 8.808345 8.415629 9.384827 30 C 4.983984 7.643115 7.597535 7.032097 8.000715 31 C 8.199164 10.752509 11.250058 10.594956 11.573455 32 H 7.348288 6.913423 5.481553 4.582492 3.630790 33 H 7.407089 7.256097 2.722820 4.920361 4.568585 34 H 3.018993 2.587717 4.475009 2.443319 2.843020 35 H 6.279969 2.671054 4.491476 6.024798 6.383386 36 H 3.735305 5.613930 3.060460 3.328287 4.062845 37 H 2.445413 6.676682 8.112295 5.281769 6.153008 38 H 4.433767 8.072421 9.397439 7.233145 8.164635 39 H 6.778372 9.919216 11.115796 9.496811 10.454673 40 H 7.123290 9.275014 8.949856 9.027846 9.979263 41 H 4.916615 7.242982 6.675356 6.577027 7.518389 42 H 5.273354 6.493379 2.225706 3.351813 3.511001 43 H 4.671555 6.974384 3.801275 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631977 6.149758 0.000000 10 N 15.705917 14.236570 13.662385 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204705 14.605946 13 C 3.609113 2.433019 1.453472 4.887416 12.313870 14 C 4.484044 2.893495 2.443257 3.775367 11.367907 15 C 4.974072 3.807952 3.319598 3.611055 10.982761 16 C 5.599180 4.308722 4.240187 4.037018 11.148563 17 C 6.198074 5.269856 5.174629 4.841711 11.403564 18 C 6.475140 5.939012 5.545599 5.117067 11.272013 19 C 5.720280 5.424994 4.768230 5.065562 11.466701 20 C 4.817863 4.332872 3.561522 4.532447 11.479158 21 C 5.799714 4.359281 3.772981 2.408598 9.944045 22 C 7.094274 5.403924 5.045812 1.298885 8.870303 23 C 9.187034 7.245255 7.168323 2.302650 7.767993 24 C 9.313551 7.569923 7.251206 1.377489 6.861097 25 C 10.645628 8.982816 8.577720 2.458129 5.386656 26 C 11.820882 10.043163 9.749495 3.742776 4.826613 27 C 13.056425 11.343071 10.980754 4.877946 3.505863 28 C 13.239022 11.693823 11.180684 5.071967 2.591308 29 C 12.209177 10.805585 10.182842 4.218836 3.507076 30 C 10.881577 9.433930 8.844787 2.834656 4.828398 31 C 14.598763 13.098546 12.548485 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203910 33 H 2.148074 3.227087 2.129524 7.349035 14.523694 34 H 5.898957 4.286035 4.496367 4.125125 11.235853 35 H 7.515007 7.022004 6.627652 5.553727 11.027583 36 H 6.057247 4.903720 4.051112 2.561359 9.696417 37 H 10.039072 8.014598 8.054806 3.345516 7.736194 38 H 11.859223 9.957866 9.806437 4.102643 5.627230 39 H 13.964179 12.180577 11.887445 5.843177 3.487070 40 H 12.529886 11.279826 10.551544 4.847626 3.489266 41 H 10.106939 8.806851 8.110561 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116588 43 H 4.151385 2.776222 2.082902 5.064227 12.354632 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733863 4.148413 2.692118 1.562800 0.000000 16 C 5.135423 5.062741 3.899768 2.590203 1.481175 17 C 5.873287 5.756845 4.988721 3.820901 2.452508 18 C 6.446922 5.898195 5.303716 4.366318 2.817750 19 C 5.908799 4.980178 4.497921 3.874426 2.430282 20 C 4.962119 3.929154 3.172672 2.669600 1.471204 21 C 5.507347 4.805586 2.594816 1.469419 1.578237 22 C 6.626136 6.180049 3.870022 2.618386 2.688002 23 C 8.501444 8.398476 6.064268 4.790682 4.901801 24 C 8.810888 8.385424 6.021026 4.834206 4.745742 25 C 10.214051 9.657925 7.295289 6.185320 5.980040 26 C 11.294251 10.884061 8.492237 7.339921 7.191234 27 C 12.587411 12.074358 9.688754 8.585265 8.365414 28 C 12.907223 12.178743 9.850802 8.844018 8.517353 29 C 11.982254 11.103925 8.846898 7.919596 7.529580 30 C 10.617995 9.800996 7.521633 6.551890 6.203127 31 C 14.304297 13.514313 11.206628 10.236484 9.873613 32 H 1.080538 3.135850 4.464263 4.895189 5.516717 33 H 3.149724 1.079865 2.881252 4.052966 4.429367 34 H 5.197871 5.478171 4.174151 2.767360 2.220291 35 H 7.509681 6.948078 6.340769 5.367477 3.807618 36 H 5.982678 4.912566 2.752881 2.177942 2.208629 37 H 9.265397 9.315594 7.003098 5.730340 5.880439 38 H 11.218144 11.004182 8.611630 7.405231 7.360609 39 H 13.435035 13.015379 10.612756 9.482979 9.299256 40 H 12.413950 11.378530 9.215811 8.391888 7.930349 41 H 9.946792 8.985463 6.790991 5.916731 5.504226 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646717 2.647994 22 C 3.122324 4.173995 4.696525 4.618988 3.883265 23 C 4.786221 5.660622 6.400000 6.679889 6.159914 24 C 4.871949 5.629629 6.067503 6.226507 5.782661 25 C 6.121223 6.705875 6.956753 7.135488 6.839547 26 C 7.173910 7.732707 8.093669 8.394716 8.132304 27 C 8.379967 8.837854 9.065728 9.362262 9.189593 28 C 8.675998 9.047780 9.053131 9.244811 9.144808 29 C 7.835476 8.194305 8.057960 8.123251 8.022558 30 C 6.531737 6.990774 6.951195 6.992603 6.791898 31 C 10.036785 10.337393 10.259312 10.453213 10.421475 32 H 5.687592 6.360049 7.060140 6.670661 5.822031 33 H 5.510840 6.108043 5.998486 4.906510 3.911566 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391351 4.388036 3.711106 2.720456 37 H 5.619652 6.443308 7.270283 7.651882 7.172027 38 H 7.210884 7.831776 8.375073 8.754569 8.441077 39 H 9.229900 9.681198 9.979946 10.342334 10.178115 40 H 8.337593 8.617650 8.304261 8.276527 8.242152 41 H 5.999811 6.446824 6.264034 6.158149 5.942502 42 H 4.300112 5.231668 5.249866 4.237856 2.939468 43 H 4.683445 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049095 9.481730 10.915903 33 H 5.014362 6.460995 8.788462 8.611998 9.788729 34 H 2.959983 3.087633 4.335752 4.719749 6.058495 35 H 4.902220 5.340561 6.806816 6.389186 7.097577 36 H 1.084787 2.123878 4.473734 3.903871 4.933685 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453726 3.723104 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478416 6.206918 7.348786 43 H 3.054079 4.067474 6.032200 6.075727 7.344308 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252099 13.650153 12.783016 11.407890 33 H 11.075733 12.195939 12.177825 11.026699 9.779167 34 H 6.969138 8.247130 8.713357 8.012048 6.689553 35 H 8.171669 9.030407 8.948828 7.984118 7.003258 36 H 6.264242 7.322201 7.297140 6.197578 4.909179 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628210 9.735039 9.742246 8.635596 7.371084 43 H 8.468409 9.671499 9.894835 8.958974 7.647885 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464783 4.164852 0.000000 34 H 10.104902 5.615485 6.075242 0.000000 35 H 10.069666 8.092434 6.992954 4.187331 0.000000 36 H 8.611040 6.910829 4.891508 3.968930 5.151656 37 H 6.630389 9.733332 9.761092 5.043113 7.621780 38 H 4.579740 11.774684 11.296363 6.846437 8.506019 39 H 2.672691 14.056940 13.177972 9.017524 9.920854 40 H 2.673502 13.263415 11.200776 8.633023 8.174074 41 H 4.595033 10.788727 8.889311 6.303662 6.364929 42 H 11.044049 5.197641 2.576500 4.785608 6.232284 43 H 11.248729 4.794997 3.549551 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628210 2.245095 0.000000 39 H 8.326085 4.696558 2.451927 0.000000 40 H 6.506368 6.336502 4.950084 4.296197 0.000000 41 H 4.090020 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481376 8.878837 10.711909 8.882092 43 H 3.188510 6.905883 8.532996 10.555669 9.373347 41 42 43 41 H 0.000000 42 H 6.532807 0.000000 43 H 6.992954 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028928399 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1947 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3279 1787. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001062 0.000000155 -0.000000420 2 9 0.000000476 0.000001899 -0.000000422 3 9 0.000001402 -0.000000244 0.000000517 4 8 -0.000000575 -0.000000115 -0.000000113 5 1 -0.000000551 -0.000000082 -0.000000179 6 7 0.000000714 -0.000000474 0.000000231 7 7 -0.000000044 -0.000000282 0.000000089 8 7 0.000000237 -0.000000753 0.000000268 9 7 -0.000000211 -0.000000149 0.000000013 10 7 -0.000000359 -0.000000205 -0.000000113 11 6 0.000000127 -0.000000266 0.000000211 12 6 0.000000771 -0.000000742 0.000000635 13 6 0.000000191 -0.000000860 0.000000309 14 6 -0.000000002 -0.000000297 0.000000082 15 6 0.000000410 0.000000160 0.000000033 16 6 0.000000353 0.000000826 -0.000000127 17 6 0.000000811 0.000001423 -0.000000104 18 6 0.000001286 0.000001186 0.000000068 19 6 0.000001448 0.000000809 0.000000303 20 6 0.000001114 0.000000097 0.000000428 21 6 0.000000087 -0.000000290 0.000000129 22 6 -0.000000349 -0.000000138 -0.000000115 23 6 -0.000001182 0.000000140 -0.000000471 24 6 -0.000000700 0.000000008 -0.000000275 25 6 -0.000000629 -0.000000032 -0.000000218 26 6 -0.000001133 0.000000097 -0.000000387 27 6 -0.000001027 0.000000138 -0.000000383 28 6 -0.000000494 -0.000000137 -0.000000158 29 6 -0.000000045 -0.000000314 0.000000119 30 6 -0.000000074 -0.000000204 0.000000045 31 6 -0.000000422 -0.000000133 -0.000000080 32 1 -0.000000056 -0.000000014 -0.000000036 33 1 0.000001184 -0.000000920 0.000000683 34 1 -0.000000181 0.000000969 -0.000000360 35 1 0.000001578 0.000001579 0.000000061 36 1 0.000000399 -0.000000607 0.000000311 37 1 -0.000001603 0.000000322 -0.000000669 38 1 -0.000001534 0.000000248 -0.000000625 39 1 -0.000001410 0.000000192 -0.000000566 40 1 0.000000412 -0.000000418 0.000000263 41 1 0.000000278 -0.000000354 0.000000205 42 1 0.000000580 -0.000001035 0.000000519 43 1 -0.000000213 -0.000001184 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000027 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 88 104 106 157 DE= -1.77D-11 DEPred=-1.15D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00108 0.00216 0.00304 0.00472 0.00769 Eigenvalues --- 0.01111 0.01322 0.01560 0.01650 0.01832 Eigenvalues --- 0.01902 0.02001 0.02026 0.02053 0.02089 Eigenvalues --- 0.02120 0.02168 0.02174 0.02202 0.02219 Eigenvalues --- 0.02234 0.02254 0.02278 0.02334 0.02412 Eigenvalues --- 0.02496 0.02533 0.02594 0.02612 0.02748 Eigenvalues --- 0.03531 0.03591 0.03933 0.04916 0.05566 Eigenvalues --- 0.05799 0.05956 0.06523 0.06748 0.07527 Eigenvalues --- 0.08026 0.08593 0.09176 0.10045 0.11899 Eigenvalues --- 0.13094 0.13546 0.15264 0.15731 0.15877 Eigenvalues --- 0.15909 0.15972 0.16000 0.16021 0.16097 Eigenvalues --- 0.16392 0.17759 0.19663 0.20698 0.21085 Eigenvalues --- 0.21997 0.22309 0.22523 0.23044 0.23550 Eigenvalues --- 0.24036 0.24181 0.24413 0.24912 0.24983 Eigenvalues --- 0.25369 0.25919 0.26238 0.27059 0.28641 Eigenvalues --- 0.28905 0.29887 0.31102 0.31705 0.32426 Eigenvalues --- 0.33175 0.33842 0.34437 0.34796 0.35046 Eigenvalues --- 0.35278 0.35293 0.35374 0.35444 0.35474 Eigenvalues --- 0.35540 0.35612 0.35676 0.35895 0.35985 Eigenvalues --- 0.36074 0.36270 0.36607 0.39945 0.42348 Eigenvalues --- 0.42735 0.43344 0.45408 0.46315 0.46369 Eigenvalues --- 0.47096 0.48320 0.48735 0.49322 0.49658 Eigenvalues --- 0.50961 0.51717 0.51825 0.53353 0.54394 Eigenvalues --- 0.55299 0.56100 0.59221 0.59822 0.64750 Eigenvalues --- 0.66595 0.72142 1.19930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.47092219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60489 0.39511 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 -0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 -0.00000 0.00000 0.00000 2.74666 R13 2.45454 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-0.00000 -0.00000 -0.00000 0.00182 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D99 3.13993 0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.752892D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704796 5.287712 7.303584 2 9 0 -1.133239 7.890960 3.766143 3 9 0 3.822587 9.715661 3.919579 4 8 0 3.136767 5.682795 4.877089 5 1 0 3.383852 5.429995 3.961538 6 7 0 5.344244 7.383668 0.976041 7 7 0 4.519332 5.987256 2.532660 8 7 0 5.005888 7.108930 3.116843 9 7 0 2.010131 7.549708 8.469476 10 7 0 -0.422614 9.362525 15.450270 11 6 0 4.742454 6.202935 1.250430 12 6 0 5.487709 7.927066 2.170917 13 6 0 4.928924 7.269559 4.559361 14 6 0 3.522457 6.995628 5.054910 15 6 0 2.376015 8.048012 4.911731 16 6 0 1.037592 7.525819 4.551425 17 6 0 0.081568 8.356587 4.102355 18 6 0 0.274792 9.788478 4.207920 19 6 0 1.550884 10.215992 4.186961 20 6 0 2.585954 9.400616 4.372447 21 6 0 3.025139 7.624234 6.286462 22 6 0 2.275305 6.935006 7.356405 23 6 0 1.066977 5.490197 8.883085 24 6 0 1.322291 6.746503 9.352206 25 6 0 0.939915 7.292738 10.667430 26 6 0 0.257156 6.517384 11.611093 27 6 0 -0.095462 7.044547 12.840477 28 6 0 0.233008 8.368267 13.148860 29 6 0 0.915210 9.152630 12.215189 30 6 0 1.262846 8.615122 10.987755 31 6 0 -0.129871 8.918742 14.422285 32 1 0 4.461230 5.483674 0.494693 33 1 0 5.921474 8.890504 2.393952 34 1 0 0.833431 6.470123 4.665984 35 1 0 -0.580718 10.406724 4.473376 36 1 0 3.628619 8.430191 6.690205 37 1 0 0.550489 4.677664 9.371302 38 1 0 -0.004169 5.489129 11.389800 39 1 0 -0.624183 6.436054 13.564854 40 1 0 1.169539 10.178681 12.454621 41 1 0 1.791104 9.216214 10.258670 42 1 0 5.264833 8.271445 4.807236 43 1 0 5.590744 6.540325 5.033381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229229 0.000000 3 F 5.961818 5.283303 0.000000 4 O 2.845086 4.933877 4.201332 0.000000 5 H 3.742826 5.147683 4.308270 0.981423 0.000000 6 N 7.594499 7.071054 4.051919 4.794173 4.071016 7 N 5.583251 6.090741 4.038565 2.738709 1.908284 8 N 5.634079 6.222704 2.973152 2.936995 2.482606 9 N 2.563037 5.667325 5.355176 4.202371 5.167378 10 N 9.354062 11.797853 12.292407 11.747416 12.725759 11 C 6.834154 6.610749 4.506635 4.000178 3.129431 12 C 6.900789 6.810506 3.004916 4.229308 3.723963 13 C 4.674771 6.145336 2.759840 2.414663 2.475609 14 C 3.358185 4.913049 2.962708 1.379822 1.914649 15 C 3.713590 3.694848 2.420329 2.484793 2.961860 16 C 3.609524 2.337200 3.598727 2.812353 3.200841 17 C 4.722365 1.343727 3.984434 4.133233 4.414731 18 C 5.646676 2.403808 3.560238 5.049290 5.359416 19 C 5.833093 3.575944 2.341465 4.851925 5.129947 20 C 5.126791 4.059441 1.354107 3.792131 4.070789 21 C 2.870049 4.869831 3.257626 2.401662 3.216929 22 C 1.744090 5.042024 4.683791 2.908120 3.875443 23 C 1.715412 6.065287 7.077028 4.513218 5.439960 24 C 2.543862 6.208342 6.676887 4.944742 5.919673 25 C 3.990067 7.230740 7.727474 6.398916 7.376424 26 C 4.707695 8.084748 9.060942 7.371263 8.335127 27 C 6.081495 9.172619 10.102890 8.701565 9.672020 28 C 6.769286 9.493673 9.994008 9.168740 10.147323 29 C 6.299595 8.784892 8.808348 8.415628 9.384826 30 C 4.983984 7.643122 7.597538 7.032096 8.000715 31 C 8.199164 10.752509 11.250060 10.594955 11.573455 32 H 7.348287 6.913428 5.481553 4.582493 3.630790 33 H 7.407089 7.256099 2.722820 4.920361 4.568585 34 H 3.018992 2.587717 4.475008 2.443320 2.843020 35 H 6.279964 2.671054 4.491476 6.024798 6.383387 36 H 3.735305 5.613929 3.060462 3.328287 4.062845 37 H 2.445412 6.676677 8.112295 5.281769 6.153007 38 H 4.433767 8.072406 9.397438 7.233145 8.164634 39 H 6.778372 9.919205 11.115796 9.496810 10.454672 40 H 7.123290 9.275026 8.949860 9.027845 9.979262 41 H 4.916615 7.242996 6.675361 6.577026 7.518389 42 H 5.273356 6.493378 2.225706 3.351813 3.511002 43 H 4.671557 6.974385 3.801275 2.604186 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631977 6.149758 0.000000 10 N 15.705917 14.236570 13.662384 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204706 14.605946 13 C 3.609113 2.433019 1.453472 4.887416 12.313869 14 C 4.484045 2.893495 2.443257 3.775367 11.367907 15 C 4.974073 3.807952 3.319598 3.611055 10.982762 16 C 5.599181 4.308724 4.240188 4.037019 11.148565 17 C 6.198078 5.269859 5.174631 4.841710 11.403565 18 C 6.475145 5.939015 5.545602 5.117065 11.272012 19 C 5.720284 5.424998 4.768232 5.065561 11.466701 20 C 4.817865 4.332874 3.561523 4.532447 11.479160 21 C 5.799715 4.359282 3.772981 2.408598 9.944045 22 C 7.094275 5.403924 5.045812 1.298885 8.870303 23 C 9.187034 7.245255 7.168324 2.302650 7.767993 24 C 9.313551 7.569923 7.251206 1.377489 6.861097 25 C 10.645629 8.982816 8.577720 2.458129 5.386656 26 C 11.820882 10.043163 9.749496 3.742776 4.826613 27 C 13.056426 11.343072 10.980754 4.877946 3.505863 28 C 13.239022 11.693823 11.180683 5.071967 2.591308 29 C 12.209178 10.805584 10.182841 4.218836 3.507076 30 C 10.881577 9.433929 8.844786 2.834656 4.828398 31 C 14.598763 13.098545 12.548485 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594972 16.203910 33 H 2.148074 3.227087 2.129524 7.349035 14.523694 34 H 5.898956 4.286035 4.496367 4.125128 11.235856 35 H 7.515012 7.022007 6.627654 5.553725 11.027582 36 H 6.057248 4.903721 4.051112 2.561359 9.696416 37 H 10.039072 8.014598 8.054806 3.345517 7.736194 38 H 11.859223 9.957867 9.806438 4.102643 5.627230 39 H 13.964179 12.180577 11.887446 5.843177 3.487070 40 H 12.529887 11.279826 10.551542 4.847626 3.489266 41 H 10.106940 8.806851 8.110559 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116587 43 H 4.151385 2.776223 2.082903 5.064226 12.354629 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612091 1.516165 0.000000 15 C 4.733864 4.148413 2.692118 1.562799 0.000000 16 C 5.135425 5.062742 3.899768 2.590203 1.481175 17 C 5.873291 5.756847 4.988721 3.820901 2.452508 18 C 6.446927 5.898197 5.303716 4.366318 2.817750 19 C 5.908803 4.980180 4.497921 3.874426 2.430282 20 C 4.962121 3.929155 3.172672 2.669600 1.471204 21 C 5.507347 4.805587 2.594816 1.469419 1.578237 22 C 6.626136 6.180049 3.870023 2.618386 2.688002 23 C 8.501444 8.398476 6.064269 4.790682 4.901800 24 C 8.810888 8.385424 6.021026 4.834206 4.745743 25 C 10.214052 9.657925 7.295289 6.185320 5.980041 26 C 11.294251 10.884062 8.492238 7.339922 7.191233 27 C 12.587411 12.074359 9.688755 8.585266 8.365413 28 C 12.907223 12.178743 9.850801 8.844018 8.517355 29 C 11.982255 11.103925 8.846896 7.919596 7.529583 30 C 10.617995 9.800996 7.521630 6.551890 6.203130 31 C 14.304297 13.514313 11.206627 10.236484 9.873615 32 H 1.080538 3.135850 4.464264 4.895189 5.516718 33 H 3.149723 1.079865 2.881252 4.052966 4.429366 34 H 5.197871 5.478170 4.174151 2.767360 2.220291 35 H 7.509686 6.948081 6.340769 5.367477 3.807618 36 H 5.982678 4.912566 2.752881 2.177942 2.208630 37 H 9.265397 9.315594 7.003099 5.730340 5.880439 38 H 11.218144 11.004183 8.611634 7.405232 7.360606 39 H 13.435035 13.015380 10.612758 9.482979 9.299254 40 H 12.413950 11.378529 9.215807 8.391888 7.930354 41 H 9.946793 8.985462 6.790986 5.916731 5.504232 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891547 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070467 3.646716 2.647994 22 C 3.122324 4.173993 4.696522 4.618986 3.883265 23 C 4.786220 5.660618 6.399996 6.679886 6.159913 24 C 4.871949 5.629627 6.067499 6.226504 5.782660 25 C 6.121224 6.705874 6.956751 7.135486 6.839547 26 C 7.173906 7.732700 8.093661 8.394710 8.132301 27 C 8.379965 8.837848 9.065721 9.362257 9.189591 28 C 8.675999 9.047780 9.053130 9.244810 9.144809 29 C 7.835481 8.194310 8.057965 8.123254 8.022561 30 C 6.531743 6.990779 6.951200 6.992607 6.791901 31 C 10.036787 10.337393 10.259311 10.453213 10.421476 32 H 5.687594 6.360054 7.060145 6.670666 5.822033 33 H 5.510840 6.108044 5.998488 4.906511 3.911566 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391350 4.388034 3.711104 2.720456 37 H 5.619650 6.443304 7.270278 7.651879 7.172025 38 H 7.210876 7.831763 8.375060 8.754559 8.441073 39 H 9.229896 9.681189 9.979936 10.342326 10.178111 40 H 8.337601 8.617660 8.304271 8.276534 8.242157 41 H 5.999821 6.446835 6.264046 6.158158 5.942509 42 H 4.300112 5.231667 5.249865 4.237855 2.939466 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346273 9.049095 9.481730 10.915903 33 H 5.014362 6.460995 8.788462 8.611999 9.788729 34 H 2.959984 3.087634 4.335752 4.719751 6.058497 35 H 4.902218 5.340558 6.806811 6.389182 7.097573 36 H 1.084787 2.123878 4.473734 3.903871 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402270 41 H 4.453726 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478417 6.206919 7.348786 43 H 3.054079 4.067474 6.032202 6.075726 7.344307 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252099 13.650153 12.783017 11.407891 33 H 11.075734 12.195940 12.177825 11.026699 9.779167 34 H 6.969137 8.247129 8.713360 8.012055 6.689560 35 H 8.171658 9.030398 8.948826 7.984123 7.003264 36 H 6.264243 7.322202 7.297139 6.197577 4.909178 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628211 9.735040 9.742245 8.635594 7.371081 43 H 8.468411 9.671501 9.894833 8.958969 7.647880 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464783 4.164851 0.000000 34 H 10.104905 5.615485 6.075241 0.000000 35 H 10.069665 8.092440 6.992956 4.187331 0.000000 36 H 8.611040 6.910830 4.891509 3.968931 5.151654 37 H 6.630389 9.733331 9.761092 5.043113 7.621774 38 H 4.579740 11.774683 11.296365 6.846431 8.506002 39 H 2.672691 14.056940 13.177974 9.017521 9.920841 40 H 2.673502 13.263416 11.200774 8.633032 8.174086 41 H 4.595033 10.788729 8.889310 6.303672 6.364942 42 H 11.044049 5.197641 2.576499 4.785607 6.232283 43 H 11.248726 4.794997 3.549550 4.771995 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628211 2.245095 0.000000 39 H 8.326086 4.696558 2.451927 0.000000 40 H 6.506365 6.336502 4.950084 4.296197 0.000000 41 H 4.090017 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481377 8.878841 10.711911 8.882088 43 H 3.188509 6.905884 8.533002 10.555672 9.373340 41 42 43 41 H 0.000000 42 H 6.532803 0.000000 43 H 6.992945 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193389 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028856823 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000005 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3117 2934. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001049 0.000000147 -0.000000396 2 9 0.000000476 0.000001903 -0.000000418 3 9 0.000001546 -0.000000182 0.000000484 4 8 -0.000000537 -0.000000071 -0.000000211 5 1 -0.000000560 -0.000000079 -0.000000138 6 7 0.000000719 -0.000000460 0.000000236 7 7 -0.000000070 -0.000000214 0.000000052 8 7 0.000000254 -0.000000786 0.000000309 9 7 -0.000000232 -0.000000125 -0.000000034 10 7 -0.000000384 -0.000000161 -0.000000037 11 6 0.000000076 -0.000000359 0.000000235 12 6 0.000000799 -0.000000710 0.000000650 13 6 0.000000182 -0.000000849 0.000000280 14 6 -0.000000047 -0.000000283 0.000000106 15 6 0.000000392 0.000000077 0.000000090 16 6 0.000000335 0.000000889 -0.000000133 17 6 0.000000897 0.000001385 -0.000000134 18 6 0.000001304 0.000001230 0.000000113 19 6 0.000001372 0.000000803 0.000000265 20 6 0.000000967 0.000000017 0.000000482 21 6 0.000000112 -0.000000270 0.000000040 22 6 -0.000000338 -0.000000142 -0.000000102 23 6 -0.000001184 0.000000124 -0.000000512 24 6 -0.000000677 -0.000000008 -0.000000245 25 6 -0.000000615 -0.000000033 -0.000000227 26 6 -0.000001102 0.000000065 -0.000000339 27 6 -0.000000966 0.000000231 -0.000000301 28 6 -0.000000509 -0.000000110 -0.000000109 29 6 -0.000000150 -0.000000338 0.000000175 30 6 -0.000000118 -0.000000156 0.000000050 31 6 -0.000000367 -0.000000244 -0.000000298 32 1 -0.000000069 -0.000000013 -0.000000041 33 1 0.000001201 -0.000000911 0.000000701 34 1 -0.000000187 0.000000992 -0.000000346 35 1 0.000001606 0.000001548 0.000000037 36 1 0.000000396 -0.000000613 0.000000336 37 1 -0.000001609 0.000000324 -0.000000653 38 1 -0.000001484 0.000000223 -0.000000616 39 1 -0.000001351 0.000000179 -0.000000566 40 1 0.000000360 -0.000000422 0.000000228 41 1 0.000000240 -0.000000344 0.000000166 42 1 0.000000588 -0.000001048 0.000000529 43 1 -0.000000214 -0.000001204 0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000631 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 0.000000062 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 88 104 106 158 DE= -4.55D-13 DEPred=-3.75D-12 R= 1.21D-01 Trust test= 1.21D-01 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00120 0.00235 0.00306 0.00489 0.00753 Eigenvalues --- 0.01102 0.01300 0.01562 0.01649 0.01832 Eigenvalues --- 0.01896 0.01998 0.02014 0.02052 0.02083 Eigenvalues --- 0.02120 0.02167 0.02173 0.02197 0.02216 Eigenvalues --- 0.02234 0.02247 0.02271 0.02334 0.02384 Eigenvalues --- 0.02502 0.02536 0.02590 0.02614 0.02741 Eigenvalues --- 0.03248 0.03543 0.03924 0.04946 0.05509 Eigenvalues --- 0.05798 0.05949 0.06505 0.06737 0.07485 Eigenvalues --- 0.07907 0.08593 0.09101 0.10015 0.11901 Eigenvalues --- 0.12970 0.13364 0.15276 0.15713 0.15874 Eigenvalues --- 0.15911 0.15977 0.16000 0.16024 0.16093 Eigenvalues --- 0.16368 0.17699 0.19499 0.20496 0.20822 Eigenvalues --- 0.22006 0.22297 0.22442 0.22901 0.23484 Eigenvalues --- 0.23990 0.24128 0.24411 0.24907 0.24981 Eigenvalues --- 0.25261 0.25893 0.26096 0.26994 0.28281 Eigenvalues --- 0.28773 0.29695 0.31105 0.31646 0.32425 Eigenvalues --- 0.33144 0.33767 0.34417 0.34814 0.35017 Eigenvalues --- 0.35240 0.35297 0.35367 0.35431 0.35473 Eigenvalues --- 0.35523 0.35612 0.35685 0.35887 0.35957 Eigenvalues --- 0.36073 0.36262 0.36619 0.39858 0.42353 Eigenvalues --- 0.42734 0.43290 0.45690 0.46277 0.46368 Eigenvalues --- 0.47087 0.48284 0.48725 0.49394 0.49900 Eigenvalues --- 0.50872 0.51715 0.51901 0.52830 0.54358 Eigenvalues --- 0.54941 0.56040 0.59221 0.59745 0.64652 Eigenvalues --- 0.67146 0.74422 1.18513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-9.24738927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29022 0.70978 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 -0.00000 0.00000 0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 -0.00000 -0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 -0.00000 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-0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.326817D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704799 5.287710 7.303586 2 9 0 -1.133235 7.890964 3.766141 3 9 0 3.822593 9.715662 3.919587 4 8 0 3.136765 5.682794 4.877088 5 1 0 3.383849 5.429995 3.961536 6 7 0 5.344239 7.383670 0.976040 7 7 0 4.519327 5.987256 2.532658 8 7 0 5.005886 7.108928 3.116842 9 7 0 2.010132 7.549707 8.469476 10 7 0 -0.422619 9.362527 15.450268 11 6 0 4.742447 6.202937 1.250429 12 6 0 5.487706 7.927066 2.170917 13 6 0 4.928924 7.269556 4.559360 14 6 0 3.522458 6.995626 5.054910 15 6 0 2.376017 8.048012 4.911734 16 6 0 1.037594 7.525822 4.551427 17 6 0 0.081572 8.356590 4.102354 18 6 0 0.274797 9.788481 4.207917 19 6 0 1.550890 10.215994 4.186961 20 6 0 2.585957 9.400617 4.372450 21 6 0 3.025141 7.624232 6.286463 22 6 0 2.275307 6.935004 7.356406 23 6 0 1.066979 5.490196 8.883087 24 6 0 1.322292 6.746502 9.352207 25 6 0 0.939915 7.292738 10.667430 26 6 0 0.257163 6.517381 11.611097 27 6 0 -0.095456 7.044544 12.840480 28 6 0 0.233005 8.368267 13.148859 29 6 0 0.915200 9.152633 12.215185 30 6 0 1.262837 8.615125 10.987752 31 6 0 -0.129875 8.918744 14.422284 32 1 0 4.461221 5.483678 0.494690 33 1 0 5.921474 8.890502 2.393952 34 1 0 0.833430 6.470126 4.665987 35 1 0 -0.580713 10.406728 4.473370 36 1 0 3.628623 8.430188 6.690206 37 1 0 0.550491 4.677663 9.371304 38 1 0 -0.004154 5.489123 11.389807 39 1 0 -0.624170 6.436049 13.564860 40 1 0 1.169522 10.178686 12.454614 41 1 0 1.791090 9.216218 10.258664 42 1 0 5.264836 8.271440 4.807237 43 1 0 5.590743 6.540318 5.033378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229235 0.000000 3 F 5.961817 5.283304 0.000000 4 O 2.845086 4.933875 4.201332 0.000000 5 H 3.742826 5.147679 4.308271 0.981423 0.000000 6 N 7.594499 7.071046 4.051921 4.794173 4.071016 7 N 5.583250 6.090735 4.038566 2.738708 1.908283 8 N 5.634078 6.222699 2.973153 2.936994 2.482606 9 N 2.563037 5.667326 5.355172 4.202371 5.167378 10 N 9.354062 11.797852 12.292402 11.747416 12.725760 11 C 6.834154 6.610741 4.506637 4.000177 3.129430 12 C 6.900788 6.810500 3.004917 4.229307 3.723963 13 C 4.674770 6.145334 2.759839 2.414663 2.475608 14 C 3.358184 4.913048 2.962707 1.379822 1.914649 15 C 3.713591 3.694847 2.420329 2.484793 2.961860 16 C 3.609527 2.337200 3.598728 2.812353 3.200839 17 C 4.722370 1.343727 3.984435 4.133232 4.414728 18 C 5.646682 2.403808 3.560238 5.049289 5.359413 19 C 5.833097 3.575945 2.341465 4.851925 5.129946 20 C 5.126793 4.059440 1.354107 3.792130 4.070788 21 C 2.870049 4.869832 3.257623 2.401662 3.216929 22 C 1.744090 5.042026 4.683789 2.908120 3.875443 23 C 1.715412 6.065292 7.077026 4.513218 5.439960 24 C 2.543862 6.208345 6.676884 4.944743 5.919674 25 C 3.990067 7.230742 7.727469 6.398917 7.376424 26 C 4.707695 8.084756 9.060939 7.371263 8.335127 27 C 6.081495 9.172625 10.102886 8.701565 9.672020 28 C 6.769286 9.493674 9.994002 9.168740 10.147323 29 C 6.299595 8.784887 8.808341 8.415628 9.384827 30 C 4.983984 7.643117 7.597531 7.032097 8.000715 31 C 8.199164 10.752509 11.250054 10.594955 11.573455 32 H 7.348287 6.913419 5.481555 4.582492 3.630790 33 H 7.407088 7.256094 2.722820 4.920361 4.568585 34 H 3.018993 2.587717 4.475009 2.443319 2.843019 35 H 6.279972 2.671053 4.491476 6.024798 6.383385 36 H 3.735305 5.613930 3.060457 3.328287 4.062845 37 H 2.445413 6.676683 8.112293 5.281769 6.153008 38 H 4.433767 8.072419 9.397436 7.233145 8.164634 39 H 6.778372 9.919215 11.115793 9.496811 10.454672 40 H 7.123290 9.275016 8.949852 9.027845 9.979262 41 H 4.916616 7.242985 6.675353 6.577027 7.518389 42 H 5.273355 6.493378 2.225705 3.351813 3.511002 43 H 4.671555 6.974383 3.801274 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631977 6.149758 0.000000 10 N 15.705917 14.236570 13.662385 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436851 12 C 1.320452 2.198062 1.340252 7.204705 14.605946 13 C 3.609113 2.433019 1.453472 4.887417 12.313871 14 C 4.484044 2.893495 2.443257 3.775367 11.367907 15 C 4.974071 3.807952 3.319598 3.611054 10.982760 16 C 5.599178 4.308721 4.240186 4.037018 11.148562 17 C 6.198071 5.269854 5.174627 4.841711 11.403564 18 C 6.475136 5.939010 5.545598 5.117068 11.272013 19 C 5.720277 5.424994 4.768229 5.065563 11.466701 20 C 4.817862 4.332872 3.561522 4.532446 11.479157 21 C 5.799714 4.359281 3.772981 2.408598 9.944046 22 C 7.094274 5.403924 5.045811 1.298885 8.870303 23 C 9.187034 7.245255 7.168323 2.302650 7.767993 24 C 9.313550 7.569923 7.251206 1.377489 6.861097 25 C 10.645628 8.982816 8.577720 2.458129 5.386656 26 C 11.820881 10.043163 9.749495 3.742776 4.826613 27 C 13.056425 11.343071 10.980754 4.877947 3.505863 28 C 13.239021 11.693823 11.180684 5.071967 2.591308 29 C 12.209177 10.805585 10.182842 4.218836 3.507075 30 C 10.881576 9.433930 8.844787 2.834656 4.828398 31 C 14.598762 13.098546 12.548485 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203909 33 H 2.148074 3.227087 2.129524 7.349035 14.523694 34 H 5.898955 4.286035 4.496366 4.125124 11.235851 35 H 7.515003 7.022002 6.627650 5.553730 11.027585 36 H 6.057247 4.903720 4.051112 2.561359 9.696417 37 H 10.039071 8.014597 8.054805 3.345517 7.736194 38 H 11.859222 9.957866 9.806437 4.102643 5.627230 39 H 13.964179 12.180577 11.887446 5.843177 3.487070 40 H 12.529886 11.279826 10.551544 4.847626 3.489266 41 H 10.106939 8.806851 8.110561 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952373 12.116589 43 H 4.151385 2.776222 2.082903 5.064228 12.354634 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733862 4.148411 2.692118 1.562800 0.000000 16 C 5.135422 5.062739 3.899768 2.590203 1.481175 17 C 5.873284 5.756842 4.988720 3.820901 2.452507 18 C 6.446919 5.898191 5.303716 4.366318 2.817750 19 C 5.908798 4.980176 4.497921 3.874427 2.430283 20 C 4.962119 3.929153 3.172672 2.669600 1.471204 21 C 5.507346 4.805586 2.594816 1.469419 1.578237 22 C 6.626135 6.180048 3.870023 2.618386 2.688002 23 C 8.501443 8.398475 6.064268 4.790681 4.901801 24 C 8.810887 8.385424 6.021027 4.834206 4.745742 25 C 10.214051 9.657925 7.295290 6.185320 5.980039 26 C 11.294250 10.884061 8.492238 7.339921 7.191233 27 C 12.587410 12.074358 9.688755 8.585266 8.365413 28 C 12.907222 12.178742 9.850803 8.844018 8.517353 29 C 11.982254 11.103925 8.846899 7.919596 7.529580 30 C 10.617994 9.800996 7.521633 6.551890 6.203127 31 C 14.304297 13.514312 11.206629 10.236484 9.873613 32 H 1.080538 3.135850 4.464263 4.895188 5.516716 33 H 3.149724 1.079865 2.881252 4.052965 4.429365 34 H 5.197869 5.478169 4.174150 2.767360 2.220290 35 H 7.509678 6.948074 6.340769 5.367478 3.807618 36 H 5.982678 4.912565 2.752881 2.177942 2.208629 37 H 9.265397 9.315594 7.003099 5.730340 5.880439 38 H 11.218143 11.004182 8.611632 7.405231 7.360608 39 H 13.435034 13.015379 10.612757 9.482979 9.299255 40 H 12.413950 11.378529 9.215811 8.391888 7.930349 41 H 9.946792 8.985462 6.790991 5.916731 5.504226 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891547 3.182353 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349249 1.330643 0.000000 21 C 2.640148 3.737818 4.070469 3.646718 2.647994 22 C 3.122324 4.173995 4.696526 4.618989 3.883265 23 C 4.786221 5.660623 6.400002 6.679890 6.159913 24 C 4.871948 5.629630 6.067504 6.226507 5.782660 25 C 6.121223 6.705875 6.956754 7.135489 6.839546 26 C 7.173908 7.732706 8.093669 8.394716 8.132302 27 C 8.379966 8.837853 9.065728 9.362261 9.189591 28 C 8.675997 9.047780 9.053132 9.244811 9.144807 29 C 7.835476 8.194306 8.057962 8.123251 8.022557 30 C 6.531737 6.990775 6.951197 6.992604 6.791897 31 C 10.036784 10.337392 10.259312 10.453213 10.421474 32 H 5.687590 6.360046 7.060137 6.670660 5.822031 33 H 5.510837 6.108040 5.998482 4.906507 3.911564 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391351 4.388037 3.711106 2.720455 37 H 5.619652 6.443309 7.270284 7.651883 7.172026 38 H 7.210882 7.831774 8.375072 8.754568 8.441076 39 H 9.229899 9.681196 9.979946 10.342333 10.178113 40 H 8.337593 8.617651 8.304264 8.276528 8.242151 41 H 5.999812 6.446826 6.264037 6.158151 5.942502 42 H 4.300112 5.231667 5.249866 4.237857 2.939468 43 H 4.683445 5.875084 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049094 9.481730 10.915902 33 H 5.014361 6.460994 8.788462 8.611998 9.788729 34 H 2.959983 3.087633 4.335751 4.719748 6.058494 35 H 4.902222 5.340563 6.806819 6.389189 7.097579 36 H 1.084787 2.123879 4.473734 3.903871 4.933686 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402270 41 H 4.453726 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478416 6.206919 7.348787 43 H 3.054080 4.067475 6.032201 6.075728 7.344309 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929674 13.252099 13.650152 12.783015 11.407890 33 H 11.075733 12.195939 12.177825 11.026699 9.779167 34 H 6.969137 8.247128 8.713356 8.012048 6.689553 35 H 8.171670 9.030409 8.948830 7.984122 7.003262 36 H 6.264242 7.322202 7.297140 6.197579 4.909179 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628211 9.735040 9.742247 8.635597 7.371084 43 H 8.468411 9.671501 9.894837 8.958975 7.647886 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464783 4.164851 0.000000 34 H 10.104900 5.615484 6.075240 0.000000 35 H 10.069669 8.092430 6.992950 4.187331 0.000000 36 H 8.611041 6.910829 4.891508 3.968930 5.151658 37 H 6.630389 9.733331 9.761091 5.043113 7.621783 38 H 4.579740 11.774683 11.296364 6.846434 8.506019 39 H 2.672691 14.056939 13.177973 9.017521 9.920855 40 H 2.673502 13.263414 11.200775 8.633023 8.174079 41 H 4.595033 10.788727 8.889310 6.303663 6.364934 42 H 11.044050 5.197641 2.576500 4.785608 6.232285 43 H 11.248730 4.794997 3.549551 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628210 2.245095 0.000000 39 H 8.326086 4.696558 2.451927 0.000000 40 H 6.506368 6.336502 4.950084 4.296197 0.000000 41 H 4.090020 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481376 8.878838 10.711910 8.882092 43 H 3.188511 6.905883 8.532999 10.555671 9.373348 41 42 43 41 H 0.000000 42 H 6.532808 0.000000 43 H 6.992954 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029473363 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000002 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1768 1234. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 4 cycles NFock= 4 Conv=0.13D-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 -0.000001064 0.000000144 -0.000000425 2 9 0.000000575 0.000001934 -0.000000381 3 9 0.000001196 -0.000000323 0.000000585 4 8 -0.000000593 -0.000000120 -0.000000122 5 1 -0.000000533 -0.000000065 -0.000000179 6 7 0.000000702 -0.000000478 0.000000499 7 7 -0.000000142 -0.000000425 0.000000065 8 7 0.000000343 -0.000000598 0.000000267 9 7 -0.000000229 -0.000000197 -0.000000023 10 7 -0.000000335 -0.000000230 -0.000000173 11 6 0.000000167 -0.000000238 0.000000076 12 6 0.000000783 -0.000000700 0.000000453 13 6 0.000000156 -0.000000839 0.000000337 14 6 0.000000008 -0.000000330 0.000000063 15 6 0.000000527 0.000000302 0.000000127 16 6 0.000000252 0.000000843 -0.000000185 17 6 0.000000621 0.000001293 -0.000000186 18 6 0.000001336 0.000001283 0.000000062 19 6 0.000001652 0.000000567 0.000000372 20 6 0.000001212 0.000000347 0.000000235 21 6 0.000000089 -0.000000281 0.000000173 22 6 -0.000000356 -0.000000117 -0.000000070 23 6 -0.000001181 0.000000223 -0.000000451 24 6 -0.000000702 -0.000000022 -0.000000231 25 6 -0.000000641 -0.000000052 -0.000000203 26 6 -0.000001081 0.000000134 -0.000000467 27 6 -0.000001060 -0.000000002 -0.000000441 28 6 -0.000000491 -0.000000111 -0.000000135 29 6 0.000000033 -0.000000241 0.000000018 30 6 -0.000000098 -0.000000276 0.000000020 31 6 -0.000000479 -0.000000072 0.000000077 32 1 -0.000000057 -0.000000020 -0.000000010 33 1 0.000001156 -0.000000981 0.000000697 34 1 -0.000000196 0.000000874 -0.000000356 35 1 0.000001520 0.000001601 0.000000090 36 1 0.000000402 -0.000000607 0.000000325 37 1 -0.000001603 0.000000328 -0.000000668 38 1 -0.000001529 0.000000272 -0.000000613 39 1 -0.000001416 0.000000196 -0.000000540 40 1 0.000000405 -0.000000413 0.000000282 41 1 0.000000274 -0.000000357 0.000000216 42 1 0.000000575 -0.000001025 0.000000517 43 1 -0.000000199 -0.000001222 0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 RMS 0.000000633 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 0.000000032 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 88 104 106 159 DE= -1.36D-12 DEPred=-9.33D-12 R= 1.46D-01 Trust test= 1.46D-01 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00094 0.00207 0.00298 0.00474 0.00768 Eigenvalues --- 0.01101 0.01325 0.01559 0.01651 0.01832 Eigenvalues --- 0.01901 0.02001 0.02025 0.02053 0.02086 Eigenvalues --- 0.02120 0.02168 0.02174 0.02201 0.02219 Eigenvalues --- 0.02234 0.02247 0.02277 0.02333 0.02412 Eigenvalues --- 0.02499 0.02533 0.02595 0.02612 0.02748 Eigenvalues --- 0.03486 0.03599 0.03932 0.04920 0.05544 Eigenvalues --- 0.05787 0.05951 0.06516 0.06744 0.07502 Eigenvalues --- 0.07971 0.08587 0.09118 0.09969 0.11923 Eigenvalues --- 0.13076 0.13559 0.15266 0.15726 0.15870 Eigenvalues --- 0.15914 0.15977 0.16000 0.16022 0.16097 Eigenvalues --- 0.16390 0.17772 0.19652 0.20697 0.20977 Eigenvalues --- 0.21996 0.22300 0.22518 0.23003 0.23558 Eigenvalues --- 0.24019 0.24143 0.24412 0.24907 0.24980 Eigenvalues --- 0.25257 0.25919 0.26230 0.27041 0.28493 Eigenvalues --- 0.28940 0.29799 0.31107 0.31670 0.32437 Eigenvalues --- 0.33157 0.33857 0.34439 0.34804 0.35030 Eigenvalues --- 0.35264 0.35290 0.35378 0.35434 0.35473 Eigenvalues --- 0.35550 0.35613 0.35688 0.35891 0.35970 Eigenvalues --- 0.36075 0.36256 0.36610 0.39935 0.42345 Eigenvalues --- 0.42735 0.43340 0.45549 0.46326 0.46372 Eigenvalues --- 0.47106 0.48288 0.48729 0.49408 0.49678 Eigenvalues --- 0.50922 0.51730 0.51968 0.52871 0.54297 Eigenvalues --- 0.55049 0.56055 0.59222 0.59810 0.64729 Eigenvalues --- 0.66866 0.74625 1.18601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.57921257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73979 0.26021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 -0.00000 0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 -0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 -0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 -0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 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-0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.588758D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704797 5.287711 7.303585 2 9 0 -1.133238 7.890963 3.766143 3 9 0 3.822590 9.715661 3.919581 4 8 0 3.136766 5.682794 4.877088 5 1 0 3.383850 5.429995 3.961537 6 7 0 5.344243 7.383668 0.976040 7 7 0 4.519329 5.987256 2.532659 8 7 0 5.005888 7.108929 3.116843 9 7 0 2.010132 7.549707 8.469476 10 7 0 -0.422617 9.362525 15.450269 11 6 0 4.742451 6.202935 1.250429 12 6 0 5.487708 7.927065 2.170917 13 6 0 4.928924 7.269557 4.559361 14 6 0 3.522457 6.995627 5.054910 15 6 0 2.376016 8.048012 4.911732 16 6 0 1.037593 7.525821 4.551426 17 6 0 0.081570 8.356589 4.102355 18 6 0 0.274795 9.788480 4.207919 19 6 0 1.550887 10.215993 4.186962 20 6 0 2.585956 9.400616 4.372448 21 6 0 3.025140 7.624233 6.286462 22 6 0 2.275306 6.935005 7.356405 23 6 0 1.066978 5.490197 8.883086 24 6 0 1.322291 6.746503 9.352206 25 6 0 0.939915 7.292738 10.667430 26 6 0 0.257161 6.517382 11.611095 27 6 0 -0.095457 7.044545 12.840479 28 6 0 0.233006 8.368267 13.148860 29 6 0 0.915203 9.152632 12.215186 30 6 0 1.262840 8.615124 10.987753 31 6 0 -0.129873 8.918743 14.422285 32 1 0 4.461225 5.483676 0.494692 33 1 0 5.921475 8.890502 2.393953 34 1 0 0.833430 6.470125 4.665985 35 1 0 -0.580715 10.406727 4.473375 36 1 0 3.628621 8.430189 6.690205 37 1 0 0.550489 4.677664 9.371303 38 1 0 -0.004158 5.489125 11.389804 39 1 0 -0.624174 6.436050 13.564858 40 1 0 1.169528 10.178685 12.454616 41 1 0 1.791094 9.216217 10.258666 42 1 0 5.264834 8.271442 4.807236 43 1 0 5.590743 6.540321 5.033380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229231 0.000000 3 F 5.961818 5.283303 0.000000 4 O 2.845085 4.933877 4.201331 0.000000 5 H 3.742826 5.147682 4.308269 0.981423 0.000000 6 N 7.594499 7.071051 4.051919 4.794173 4.071016 7 N 5.583250 6.090738 4.038564 2.738709 1.908283 8 N 5.634078 6.222702 2.973152 2.936995 2.482606 9 N 2.563037 5.667325 5.355176 4.202371 5.167378 10 N 9.354062 11.797851 12.292406 11.747416 12.725759 11 C 6.834154 6.610746 4.506634 4.000178 3.129431 12 C 6.900789 6.810505 3.004915 4.229308 3.723963 13 C 4.674770 6.145335 2.759840 2.414663 2.475608 14 C 3.358185 4.913048 2.962708 1.379822 1.914649 15 C 3.713590 3.694848 2.420329 2.484793 2.961860 16 C 3.609526 2.337200 3.598727 2.812353 3.200840 17 C 4.722367 1.343727 3.984434 4.133233 4.414730 18 C 5.646678 2.403808 3.560238 5.049290 5.359415 19 C 5.833094 3.575944 2.341465 4.851925 5.129946 20 C 5.126792 4.059441 1.354107 3.792130 4.070788 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744090 5.042025 4.683791 2.908120 3.875443 23 C 1.715412 6.065289 7.077028 4.513218 5.439960 24 C 2.543862 6.208343 6.676887 4.944742 5.919673 25 C 3.990067 7.230740 7.727473 6.398916 7.376424 26 C 4.707695 8.084752 9.060942 7.371263 8.335127 27 C 6.081495 9.172622 10.102890 8.701564 9.672019 28 C 6.769286 9.493673 9.994007 9.168740 10.147323 29 C 6.299595 8.784888 8.808347 8.415628 9.384826 30 C 4.983984 7.643118 7.597536 7.032096 8.000715 31 C 8.199164 10.752508 11.250059 10.594955 11.573455 32 H 7.348287 6.913425 5.481553 4.582493 3.630790 33 H 7.407089 7.256098 2.722820 4.920361 4.568585 34 H 3.018993 2.587717 4.475008 2.443320 2.843020 35 H 6.279967 2.671054 4.491476 6.024798 6.383386 36 H 3.735305 5.613929 3.060461 3.328287 4.062845 37 H 2.445413 6.676680 8.112295 5.281769 6.153007 38 H 4.433767 8.072414 9.397438 7.233145 8.164634 39 H 6.778372 9.919211 11.115796 9.496810 10.454672 40 H 7.123290 9.275019 8.949858 9.027845 9.979262 41 H 4.916615 7.242988 6.675359 6.577027 7.518389 42 H 5.273355 6.493379 2.225706 3.351813 3.511002 43 H 4.671556 6.974384 3.801275 2.604186 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631977 6.149758 0.000000 10 N 15.705917 14.236570 13.662385 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204705 14.605946 13 C 3.609113 2.433019 1.453472 4.887416 12.313870 14 C 4.484044 2.893495 2.443257 3.775367 11.367907 15 C 4.974072 3.807952 3.319598 3.611055 10.982761 16 C 5.599180 4.308723 4.240188 4.037018 11.148564 17 C 6.198076 5.269857 5.174630 4.841710 11.403564 18 C 6.475142 5.939013 5.545601 5.117066 11.272012 19 C 5.720281 5.424996 4.768231 5.065561 11.466700 20 C 4.817863 4.332872 3.561523 4.532447 11.479159 21 C 5.799715 4.359281 3.772981 2.408598 9.944045 22 C 7.094274 5.403924 5.045812 1.298885 8.870303 23 C 9.187034 7.245255 7.168323 2.302650 7.767993 24 C 9.313551 7.569923 7.251206 1.377489 6.861097 25 C 10.645628 8.982816 8.577720 2.458129 5.386656 26 C 11.820882 10.043163 9.749495 3.742776 4.826613 27 C 13.056425 11.343071 10.980754 4.877946 3.505863 28 C 13.239022 11.693823 11.180684 5.071967 2.591308 29 C 12.209178 10.805585 10.182842 4.218836 3.507075 30 C 10.881577 9.433929 8.844787 2.834656 4.828398 31 C 14.598763 13.098546 12.548485 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203910 33 H 2.148074 3.227087 2.129524 7.349035 14.523695 34 H 5.898956 4.286035 4.496367 4.125126 11.235854 35 H 7.515009 7.022005 6.627653 5.553726 11.027581 36 H 6.057247 4.903720 4.051112 2.561359 9.696417 37 H 10.039072 8.014597 8.054805 3.345517 7.736194 38 H 11.859223 9.957866 9.806437 4.102643 5.627230 39 H 13.964179 12.180577 11.887446 5.843177 3.487070 40 H 12.529887 11.279826 10.551543 4.847626 3.489266 41 H 10.106939 8.806851 8.110560 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116588 43 H 4.151385 2.776223 2.082903 5.064227 12.354631 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733863 4.148412 2.692118 1.562799 0.000000 16 C 5.135424 5.062741 3.899768 2.590203 1.481175 17 C 5.873288 5.756846 4.988721 3.820901 2.452508 18 C 6.446924 5.898196 5.303716 4.366318 2.817750 19 C 5.908801 4.980179 4.497921 3.874426 2.430282 20 C 4.962120 3.929155 3.172672 2.669600 1.471204 21 C 5.507347 4.805586 2.594816 1.469419 1.578237 22 C 6.626136 6.180049 3.870023 2.618386 2.688002 23 C 8.501443 8.398476 6.064268 4.790681 4.901800 24 C 8.810888 8.385424 6.021026 4.834206 4.745743 25 C 10.214051 9.657925 7.295289 6.185320 5.980040 26 C 11.294251 10.884062 8.492238 7.339921 7.191234 27 C 12.587411 12.074358 9.688754 8.585266 8.365414 28 C 12.907223 12.178743 9.850802 8.844018 8.517354 29 C 11.982254 11.103925 8.846897 7.919596 7.529581 30 C 10.617995 9.800996 7.521632 6.551890 6.203128 31 C 14.304297 13.514313 11.206628 10.236484 9.873614 32 H 1.080538 3.135850 4.464264 4.895189 5.516717 33 H 3.149724 1.079865 2.881252 4.052966 4.429366 34 H 5.197870 5.478170 4.174151 2.767360 2.220291 35 H 7.509683 6.948079 6.340769 5.367477 3.807618 36 H 5.982678 4.912566 2.752881 2.177942 2.208630 37 H 9.265397 9.315594 7.003099 5.730340 5.880439 38 H 11.218144 11.004182 8.611632 7.405231 7.360608 39 H 13.435034 13.015380 10.612757 9.482979 9.299255 40 H 12.413950 11.378530 9.215809 8.391888 7.930352 41 H 9.946793 8.985463 6.790989 5.916731 5.504228 42 H 4.147587 2.668041 1.085381 2.173689 2.899330 43 H 3.891547 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070467 3.646716 2.647994 22 C 3.122324 4.173994 4.696523 4.618986 3.883265 23 C 4.786220 5.660620 6.399998 6.679888 6.159913 24 C 4.871949 5.629628 6.067501 6.226506 5.782661 25 C 6.121223 6.705874 6.956752 7.135487 6.839547 26 C 7.173908 7.732703 8.093665 8.394713 8.132303 27 C 8.379966 8.837851 9.065724 9.362259 9.189592 28 C 8.675998 9.047780 9.053130 9.244810 9.144809 29 C 7.835478 8.194307 8.057962 8.123252 8.022559 30 C 6.531739 6.990776 6.951197 6.992604 6.791899 31 C 10.036785 10.337392 10.259311 10.453212 10.421476 32 H 5.687593 6.360051 7.060142 6.670663 5.822032 33 H 5.510840 6.108043 5.998487 4.906510 3.911566 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391350 4.388035 3.711105 2.720456 37 H 5.619651 6.443306 7.270281 7.651881 7.172026 38 H 7.210880 7.831770 8.375067 8.754564 8.441075 39 H 9.229898 9.681193 9.979941 10.342330 10.178113 40 H 8.337596 8.617654 8.304265 8.276529 8.242154 41 H 5.999816 6.446828 6.264039 6.158152 5.942505 42 H 4.300112 5.231667 5.249865 4.237856 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049095 9.481730 10.915903 33 H 5.014362 6.460995 8.788462 8.611999 9.788729 34 H 2.959984 3.087634 4.335752 4.719750 6.058496 35 H 4.902219 5.340559 6.806813 6.389184 7.097574 36 H 1.084787 2.123878 4.473734 3.903871 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402270 41 H 4.453726 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478416 6.206919 7.348786 43 H 3.054079 4.067474 6.032201 6.075727 7.344307 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252099 13.650153 12.783016 11.407891 33 H 11.075733 12.195940 12.177825 11.026699 9.779167 34 H 6.969138 8.247129 8.713358 8.012051 6.689556 35 H 8.171664 9.030403 8.948826 7.984120 7.003260 36 H 6.264242 7.322202 7.297140 6.197578 4.909179 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628211 9.735039 9.742246 8.635596 7.371083 43 H 8.468410 9.671500 9.894834 8.958972 7.647883 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464783 4.164851 0.000000 34 H 10.104903 5.615485 6.075241 0.000000 35 H 10.069665 8.092436 6.992955 4.187331 0.000000 36 H 8.611040 6.910829 4.891508 3.968931 5.151655 37 H 6.630389 9.733331 9.761092 5.043113 7.621777 38 H 4.579740 11.774683 11.296364 6.846434 8.506011 39 H 2.672691 14.056939 13.177973 9.017522 9.920848 40 H 2.673502 13.263415 11.200775 8.633027 8.174079 41 H 4.595033 10.788728 8.889311 6.303667 6.364934 42 H 11.044049 5.197641 2.576500 4.785608 6.232283 43 H 11.248728 4.794997 3.549550 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628211 2.245095 0.000000 39 H 8.326085 4.696558 2.451927 0.000000 40 H 6.506367 6.336502 4.950084 4.296197 0.000000 41 H 4.090019 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481377 8.878839 10.711910 8.882091 43 H 3.188510 6.905883 8.532999 10.555671 9.373344 41 42 43 41 H 0.000000 42 H 6.532806 0.000000 43 H 6.992951 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029212799 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2338 1827. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2828 131. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 2 cycles NFock= 2 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 -0.000001054 0.000000117 -0.000000420 2 9 0.000000607 0.000001938 -0.000000382 3 9 0.000001236 -0.000000302 0.000000620 4 8 -0.000000562 -0.000000128 -0.000000172 5 1 -0.000000554 -0.000000079 -0.000000172 6 7 0.000000674 -0.000000469 0.000000469 7 7 -0.000000144 -0.000000459 0.000000088 8 7 0.000000348 -0.000000587 0.000000342 9 7 -0.000000245 -0.000000178 -0.000000017 10 7 -0.000000394 -0.000000148 -0.000000003 11 6 0.000000189 -0.000000172 0.000000065 12 6 0.000000778 -0.000000756 0.000000373 13 6 0.000000159 -0.000000840 0.000000355 14 6 0.000000016 -0.000000332 0.000000115 15 6 0.000000501 0.000000312 0.000000094 16 6 0.000000294 0.000000821 -0.000000138 17 6 0.000000576 0.000001372 -0.000000204 18 6 0.000001348 0.000001207 0.000000079 19 6 0.000001575 0.000000691 0.000000328 20 6 0.000001200 0.000000249 0.000000270 21 6 0.000000118 -0.000000303 0.000000131 22 6 -0.000000351 -0.000000115 -0.000000087 23 6 -0.000001172 0.000000200 -0.000000461 24 6 -0.000000706 -0.000000002 -0.000000228 25 6 -0.000000635 -0.000000050 -0.000000202 26 6 -0.000001075 0.000000121 -0.000000461 27 6 -0.000001039 0.000000017 -0.000000395 28 6 -0.000000498 -0.000000108 -0.000000128 29 6 -0.000000009 -0.000000229 0.000000036 30 6 -0.000000103 -0.000000273 0.000000023 31 6 -0.000000407 -0.000000177 -0.000000144 32 1 -0.000000069 -0.000000015 0.000000003 33 1 0.000001164 -0.000000975 0.000000715 34 1 -0.000000196 0.000000897 -0.000000339 35 1 0.000001539 0.000001585 0.000000052 36 1 0.000000392 -0.000000608 0.000000319 37 1 -0.000001599 0.000000330 -0.000000670 38 1 -0.000001511 0.000000270 -0.000000601 39 1 -0.000001393 0.000000195 -0.000000539 40 1 0.000000380 -0.000000414 0.000000268 41 1 0.000000254 -0.000000349 0.000000206 42 1 0.000000577 -0.000001036 0.000000515 43 1 -0.000000208 -0.000001221 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000024 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 88 104 106 160 DE= 2.32D-11 DEPred=-1.59D-12 R=-1.46D+01 Trust test=-1.46D+01 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00112 0.00230 0.00304 0.00478 0.00766 Eigenvalues --- 0.01107 0.01318 0.01563 0.01652 0.01832 Eigenvalues --- 0.01900 0.02001 0.02021 0.02053 0.02086 Eigenvalues --- 0.02120 0.02168 0.02174 0.02201 0.02219 Eigenvalues --- 0.02234 0.02247 0.02277 0.02332 0.02411 Eigenvalues --- 0.02497 0.02534 0.02593 0.02612 0.02752 Eigenvalues --- 0.03471 0.03566 0.03940 0.04931 0.05545 Eigenvalues --- 0.05784 0.05941 0.06518 0.06744 0.07497 Eigenvalues --- 0.07964 0.08589 0.09114 0.09981 0.11915 Eigenvalues --- 0.13053 0.13449 0.15270 0.15725 0.15879 Eigenvalues --- 0.15911 0.15977 0.16000 0.16022 0.16096 Eigenvalues --- 0.16381 0.17751 0.19634 0.20651 0.20975 Eigenvalues --- 0.22000 0.22298 0.22521 0.22985 0.23528 Eigenvalues --- 0.24014 0.24134 0.24412 0.24909 0.24981 Eigenvalues --- 0.25241 0.25912 0.26180 0.27025 0.28485 Eigenvalues --- 0.28855 0.29775 0.31100 0.31663 0.32420 Eigenvalues --- 0.33156 0.33826 0.34427 0.34808 0.35035 Eigenvalues --- 0.35260 0.35286 0.35374 0.35430 0.35472 Eigenvalues --- 0.35537 0.35612 0.35685 0.35885 0.35971 Eigenvalues --- 0.36074 0.36257 0.36603 0.39937 0.42342 Eigenvalues --- 0.42735 0.43400 0.45616 0.46316 0.46378 Eigenvalues --- 0.47108 0.48266 0.48738 0.49399 0.49745 Eigenvalues --- 0.50901 0.51730 0.51950 0.52861 0.54269 Eigenvalues --- 0.55039 0.56075 0.59214 0.59804 0.64699 Eigenvalues --- 0.66880 0.73287 1.18526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-7.16321640D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12165380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28106 A8 1.95535 -0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 0.00000 0.00000 0.00000 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1.22916 D78 -1.93828 0.00000 0.00000 0.00001 0.00001 -1.93828 D79 -2.70129 0.00000 0.00000 0.00001 0.00001 -2.70128 D80 0.41446 0.00000 0.00000 0.00001 0.00001 0.41447 D81 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D82 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13551 D83 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D84 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D85 -3.12571 0.00000 0.00000 0.00002 0.00002 -3.12569 D86 0.01593 0.00000 0.00000 0.00002 0.00002 0.01596 D87 0.01622 0.00000 0.00000 0.00003 0.00003 0.01625 D88 -3.12532 0.00000 0.00000 0.00003 0.00003 -3.12529 D89 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D90 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D91 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D92 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D93 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D94 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13993 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.765498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704801 5.287707 7.303588 2 9 0 -1.133231 7.890979 3.766139 3 9 0 3.822605 9.715660 3.919596 4 8 0 3.136760 5.682793 4.877086 5 1 0 3.383839 5.429995 3.961533 6 7 0 5.344235 7.383670 0.976039 7 7 0 4.519317 5.987256 2.532654 8 7 0 5.005883 7.108924 3.116841 9 7 0 2.010132 7.549705 8.469477 10 7 0 -0.422629 9.362529 15.450264 11 6 0 4.742437 6.202939 1.250425 12 6 0 5.487707 7.927061 2.170917 13 6 0 4.928925 7.269547 4.559360 14 6 0 3.522457 6.995623 5.054911 15 6 0 2.376020 8.048014 4.911737 16 6 0 1.037596 7.525829 4.551430 17 6 0 0.081577 8.356601 4.102354 18 6 0 0.274808 9.788491 4.207916 19 6 0 1.550903 10.215999 4.186963 20 6 0 2.585967 9.400618 4.372454 21 6 0 3.025144 7.624229 6.286465 22 6 0 2.275308 6.935002 7.356407 23 6 0 1.066981 5.490194 8.883088 24 6 0 1.322293 6.746500 9.352208 25 6 0 0.939915 7.292736 10.667431 26 6 0 0.257187 6.517371 11.611108 27 6 0 -0.095434 7.044535 12.840490 28 6 0 0.233000 8.368268 13.148858 29 6 0 0.915171 9.152641 12.215173 30 6 0 1.262811 8.615132 10.987741 31 6 0 -0.129883 8.918745 14.422281 32 1 0 4.461205 5.483685 0.494685 33 1 0 5.921480 8.890495 2.393956 34 1 0 0.833427 6.470134 4.665991 35 1 0 -0.580700 10.406742 4.473368 36 1 0 3.628629 8.430181 6.690209 37 1 0 0.550491 4.677661 9.371305 38 1 0 -0.004108 5.489106 11.389827 39 1 0 -0.624130 6.436034 13.564878 40 1 0 1.169473 10.178702 12.454593 41 1 0 1.791046 9.216232 10.258645 42 1 0 5.264842 8.271429 4.807238 43 1 0 5.590740 6.540305 5.033374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229244 0.000000 3 F 5.961817 5.283305 0.000000 4 O 2.845085 4.933874 4.201332 0.000000 5 H 3.742825 5.147674 4.308271 0.981423 0.000000 6 N 7.594499 7.071039 4.051921 4.794174 4.071017 7 N 5.583250 6.090726 4.038565 2.738709 1.908284 8 N 5.634077 6.222694 2.973152 2.936994 2.482607 9 N 2.563037 5.667326 5.355169 4.202371 5.167378 10 N 9.354062 11.797847 12.292398 11.747417 12.725760 11 C 6.834154 6.610731 4.506636 4.000178 3.129431 12 C 6.900788 6.810496 3.004917 4.229308 3.723964 13 C 4.674767 6.145332 2.759838 2.414663 2.475609 14 C 3.358184 4.913047 2.962706 1.379822 1.914649 15 C 3.713594 3.694848 2.420329 2.484793 2.961860 16 C 3.609533 2.337200 3.598729 2.812352 3.200837 17 C 4.722379 1.343727 3.984436 4.133231 4.414724 18 C 5.646691 2.403808 3.560238 5.049288 5.359410 19 C 5.833103 3.575945 2.341464 4.851924 5.129943 20 C 5.126796 4.059441 1.354107 3.792130 4.070787 21 C 2.870049 4.869834 3.257621 2.401662 3.216929 22 C 1.744089 5.042029 4.683787 2.908120 3.875443 23 C 1.715412 6.065301 7.077025 4.513218 5.439960 24 C 2.543862 6.208349 6.676882 4.944743 5.919673 25 C 3.990067 7.230744 7.727467 6.398917 7.376424 26 C 4.707695 8.084775 9.060939 7.371262 8.335126 27 C 6.081495 9.172640 10.102885 8.701564 9.672019 28 C 6.769286 9.493671 9.993999 9.168741 10.147323 29 C 6.299595 8.784868 8.808335 8.415630 9.384827 30 C 4.983984 7.643098 7.597525 7.032098 8.000716 31 C 8.199165 10.752505 11.250051 10.594956 11.573455 32 H 7.348287 6.913407 5.481554 4.582493 3.630790 33 H 7.407088 7.256092 2.722820 4.920361 4.568586 34 H 3.018997 2.587717 4.475011 2.443319 2.843018 35 H 6.279982 2.671053 4.491476 6.024798 6.383382 36 H 3.735304 5.613932 3.060454 3.328287 4.062845 37 H 2.445413 6.676692 8.112293 5.281769 6.153007 38 H 4.433767 8.072455 9.397439 7.233143 8.164633 39 H 6.778372 9.919240 11.115794 9.496809 10.454672 40 H 7.123290 9.274985 8.949843 9.027847 9.979263 41 H 4.916615 7.242950 6.675343 6.577029 7.518391 42 H 5.273352 6.493379 2.225704 3.351813 3.511002 43 H 4.671552 6.974381 3.801274 2.604184 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631977 6.149758 0.000000 10 N 15.705916 14.236571 13.662387 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436851 12 C 1.320452 2.198062 1.340252 7.204705 14.605947 13 C 3.609113 2.433019 1.453472 4.887418 12.313874 14 C 4.484044 2.893495 2.443257 3.775367 11.367908 15 C 4.974070 3.807949 3.319596 3.611053 10.982757 16 C 5.599176 4.308717 4.240184 4.037015 11.148557 17 C 6.198065 5.269846 5.174623 4.841711 11.403560 18 C 6.475128 5.939002 5.545593 5.117071 11.272012 19 C 5.720270 5.424987 4.768224 5.065564 11.466700 20 C 4.817858 4.332868 3.561519 4.532446 11.479154 21 C 5.799713 4.359280 3.772980 2.408598 9.944046 22 C 7.094274 5.403924 5.045811 1.298885 8.870303 23 C 9.187034 7.245254 7.168322 2.302650 7.767993 24 C 9.313550 7.569923 7.251206 1.377489 6.861097 25 C 10.645627 8.982816 8.577721 2.458129 5.386656 26 C 11.820881 10.043162 9.749493 3.742776 4.826613 27 C 13.056424 11.343070 10.980753 4.877946 3.505863 28 C 13.239021 11.693824 11.180685 5.071967 2.591308 29 C 12.209177 10.805586 10.182846 4.218837 3.507076 30 C 10.881576 9.433931 8.844790 2.834657 4.828398 31 C 14.598762 13.098546 12.548487 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203908 33 H 2.148073 3.227087 2.129524 7.349035 14.523696 34 H 5.898956 4.286033 4.496366 4.125120 11.235843 35 H 7.514994 7.021994 6.627645 5.553734 11.027585 36 H 6.057246 4.903720 4.051112 2.561360 9.696419 37 H 10.039072 8.014597 8.054805 3.345516 7.736194 38 H 11.859222 9.957863 9.806433 4.102643 5.627230 39 H 13.964178 12.180575 11.887443 5.843177 3.487070 40 H 12.529886 11.279829 10.551549 4.847627 3.489266 41 H 10.106939 8.806854 8.110566 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952374 12.116593 43 H 4.151385 2.776223 2.082903 5.064232 12.354641 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733860 4.148411 2.692118 1.562800 0.000000 16 C 5.135418 5.062738 3.899767 2.590203 1.481175 17 C 5.873276 5.756839 4.988719 3.820900 2.452508 18 C 6.446909 5.898186 5.303715 4.366319 2.817750 19 C 5.908789 4.980171 4.497921 3.874427 2.430283 20 C 4.962114 3.929151 3.172672 2.669600 1.471204 21 C 5.507346 4.805586 2.594816 1.469419 1.578237 22 C 6.626135 6.180048 3.870023 2.618385 2.688002 23 C 8.501443 8.398475 6.064267 4.790681 4.901802 24 C 8.810887 8.385424 6.021027 4.834206 4.745742 25 C 10.214051 9.657925 7.295291 6.185320 5.980038 26 C 11.294250 10.884060 8.492235 7.339920 7.191237 27 C 12.587410 12.074357 9.688753 8.585265 8.365416 28 C 12.907222 12.178743 9.850806 8.844018 8.517350 29 C 11.982254 11.103927 8.846905 7.919597 7.529572 30 C 10.617994 9.800998 7.521640 6.551892 6.203119 31 C 14.304297 13.514313 11.206632 10.236485 9.873610 32 H 1.080538 3.135850 4.464264 4.895188 5.516714 33 H 3.149723 1.079865 2.881252 4.052966 4.429366 34 H 5.197869 5.478170 4.174150 2.767360 2.220290 35 H 7.509667 6.948069 6.340769 5.367479 3.807619 36 H 5.982677 4.912565 2.752882 2.177942 2.208629 37 H 9.265397 9.315594 7.003097 5.730339 5.880441 38 H 11.218143 11.004179 8.611624 7.405229 7.360617 39 H 13.435034 13.015378 10.612753 9.482978 9.299260 40 H 12.413949 11.378533 9.215821 8.391890 7.930338 41 H 9.946792 8.985466 6.791003 5.916734 5.504212 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891547 3.182352 1.092924 2.117917 3.552803 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737819 4.070472 3.646720 2.647994 22 C 3.122324 4.173998 4.696530 4.618991 3.883265 23 C 4.786224 5.660630 6.400010 6.679896 6.159916 24 C 4.871948 5.629633 6.067509 6.226511 5.782661 25 C 6.121221 6.705877 6.956758 7.135491 6.839546 26 C 7.173917 7.732722 8.093687 8.394729 8.132308 27 C 8.379971 8.837866 9.065743 9.362272 9.189596 28 C 8.675993 9.047778 9.053133 9.244811 9.144805 29 C 7.835462 8.194290 8.057948 8.123240 8.022549 30 C 6.531723 6.990758 6.951183 6.992592 6.791888 31 C 10.036779 10.337389 10.259312 10.453212 10.421472 32 H 5.687586 6.360036 7.060125 6.670650 5.822025 33 H 5.510838 6.108038 5.998479 4.906504 3.911564 34 H 1.081342 2.107539 3.396083 3.843922 3.427141 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391353 4.388040 3.711109 2.720456 37 H 5.619656 6.443316 7.270293 7.651889 7.172029 38 H 7.210899 7.831803 8.375103 8.754589 8.441087 39 H 9.229910 9.681217 9.979969 10.342349 10.178121 40 H 8.337573 8.617625 8.304238 8.276508 8.242138 41 H 5.999788 6.446795 6.264006 6.158127 5.942486 42 H 4.300113 5.231668 5.249867 4.237858 2.939469 43 H 4.683445 5.875083 6.284205 5.526972 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346271 9.049095 9.481729 10.915902 33 H 5.014361 6.460994 8.788461 8.611998 9.788729 34 H 2.959982 3.087631 4.335752 4.719746 6.058489 35 H 4.902225 5.340569 6.806830 6.389197 7.097586 36 H 1.084787 2.123879 4.473734 3.903871 4.933686 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929261 6.142960 5.894766 4.629056 3.402270 41 H 4.453727 3.723104 4.037299 2.672252 2.142747 42 H 2.761018 4.149893 6.478415 6.206919 7.348788 43 H 3.054081 4.067476 6.032200 6.075729 7.344312 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252099 13.650151 12.783014 11.407888 33 H 11.075731 12.195938 12.177826 11.026702 9.779170 34 H 6.969141 8.247130 8.713349 8.012033 6.689537 35 H 8.171694 9.030429 8.948833 7.984106 7.003246 36 H 6.264241 7.322201 7.297142 6.197583 4.909184 37 H 2.913293 4.249065 5.290679 5.314698 4.315546 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628207 9.735037 9.742249 8.635604 7.371092 43 H 8.468406 9.671499 9.894842 8.958989 7.647899 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464784 4.164851 0.000000 34 H 10.104893 5.615483 6.075242 0.000000 35 H 10.069670 8.092417 6.992947 4.187331 0.000000 36 H 8.611043 6.910828 4.891507 3.968929 5.151663 37 H 6.630389 9.733332 9.761091 5.043114 7.621794 38 H 4.579740 11.774684 11.296360 6.846449 8.506058 39 H 2.672691 14.056939 13.177970 9.017529 9.920885 40 H 2.673503 13.263412 11.200780 8.633002 8.174048 41 H 4.595034 10.788724 8.889315 6.303639 6.364898 42 H 11.044054 5.197641 2.576500 4.785608 6.232286 43 H 11.248737 4.794997 3.549551 4.771994 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628206 2.245095 0.000000 39 H 8.326083 4.696558 2.451927 0.000000 40 H 6.506374 6.336501 4.950084 4.296198 0.000000 41 H 4.090027 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481375 8.878830 10.711905 8.882103 43 H 3.188513 6.905881 8.532986 10.555664 9.373368 41 42 43 41 H 0.000000 42 H 6.532820 0.000000 43 H 6.992976 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193392 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029985517 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000013 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1218 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2787 1408. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001093 0.000000100 -0.000000412 2 9 0.000000424 0.000001867 -0.000000403 3 9 0.000001424 -0.000000285 0.000000461 4 8 -0.000000557 -0.000000075 -0.000000193 5 1 -0.000000539 -0.000000012 -0.000000062 6 7 0.000000783 -0.000000389 0.000000120 7 7 -0.000000014 -0.000000182 0.000000074 8 7 0.000000331 -0.000000793 0.000000152 9 7 -0.000000194 -0.000000149 0.000000015 10 7 -0.000000342 -0.000000211 -0.000000116 11 6 0.000000031 -0.000000467 0.000000351 12 6 0.000000693 -0.000000683 0.000000828 13 6 0.000000112 -0.000000859 0.000000184 14 6 0.000000010 -0.000000338 0.000000066 15 6 0.000000341 0.000000203 0.000000030 16 6 0.000000334 0.000000878 -0.000000192 17 6 0.000000960 0.000001388 -0.000000107 18 6 0.000001284 0.000001193 0.000000121 19 6 0.000001433 0.000000857 0.000000264 20 6 0.000001059 0.000000018 0.000000516 21 6 0.000000063 -0.000000318 0.000000149 22 6 -0.000000379 -0.000000120 -0.000000059 23 6 -0.000001183 0.000000191 -0.000000519 24 6 -0.000000662 -0.000000008 -0.000000288 25 6 -0.000000623 -0.000000009 -0.000000217 26 6 -0.000001145 0.000000111 -0.000000436 27 6 -0.000001107 0.000000101 -0.000000375 28 6 -0.000000468 -0.000000170 -0.000000234 29 6 0.000000043 -0.000000249 0.000000119 30 6 -0.000000067 -0.000000260 0.000000043 31 6 -0.000000471 -0.000000091 0.000000023 32 1 -0.000000031 -0.000000032 -0.000000063 33 1 0.000001200 -0.000000914 0.000000684 34 1 -0.000000163 0.000000970 -0.000000380 35 1 0.000001590 0.000001567 0.000000082 36 1 0.000000418 -0.000000597 0.000000309 37 1 -0.000001605 0.000000317 -0.000000675 38 1 -0.000001577 0.000000259 -0.000000640 39 1 -0.000001447 0.000000218 -0.000000579 40 1 0.000000448 -0.000000445 0.000000295 41 1 0.000000323 -0.000000365 0.000000221 42 1 0.000000585 -0.000001026 0.000000545 43 1 -0.000000219 -0.000001190 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001867 RMS 0.000000639 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 0.000000089 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 88 104 106 161 DE= 2.18D-11 DEPred=-3.77D-12 R=-5.80D+00 Trust test=-5.80D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00055 0.00218 0.00253 0.00465 0.00746 Eigenvalues --- 0.01110 0.01315 0.01555 0.01644 0.01832 Eigenvalues --- 0.01902 0.02000 0.02017 0.02054 0.02089 Eigenvalues --- 0.02120 0.02168 0.02173 0.02202 0.02218 Eigenvalues --- 0.02234 0.02247 0.02280 0.02326 0.02384 Eigenvalues --- 0.02487 0.02531 0.02593 0.02611 0.02737 Eigenvalues --- 0.03411 0.03642 0.03905 0.04898 0.05574 Eigenvalues --- 0.05784 0.05919 0.06454 0.06744 0.07541 Eigenvalues --- 0.08005 0.08583 0.09202 0.10003 0.11928 Eigenvalues --- 0.13031 0.13578 0.15263 0.15732 0.15864 Eigenvalues --- 0.15919 0.15978 0.16000 0.16022 0.16096 Eigenvalues --- 0.16363 0.17779 0.19667 0.20563 0.21104 Eigenvalues --- 0.21993 0.22300 0.22463 0.23007 0.23511 Eigenvalues --- 0.24032 0.24183 0.24411 0.24902 0.24976 Eigenvalues --- 0.25326 0.25914 0.26207 0.26954 0.28740 Eigenvalues --- 0.28926 0.29869 0.31161 0.31701 0.32472 Eigenvalues --- 0.33178 0.33972 0.34463 0.34790 0.35038 Eigenvalues --- 0.35264 0.35307 0.35384 0.35457 0.35482 Eigenvalues --- 0.35546 0.35614 0.35688 0.35891 0.35987 Eigenvalues --- 0.36077 0.36270 0.36697 0.40078 0.42361 Eigenvalues --- 0.42739 0.43364 0.45542 0.46315 0.46406 Eigenvalues --- 0.47168 0.48395 0.48790 0.49458 0.49672 Eigenvalues --- 0.51039 0.51739 0.51954 0.53536 0.54672 Eigenvalues --- 0.55486 0.56119 0.59370 0.59767 0.64719 Eigenvalues --- 0.67178 0.78865 1.20335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.19349816D-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: 0.10891 0.89109 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 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-0.00000 -0.00000 -0.00000 -0.00000 0.00182 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D93 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D99 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 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=-3.905467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704801 5.287709 7.303587 2 9 0 -1.133232 7.890963 3.766135 3 9 0 3.822597 9.715662 3.919594 4 8 0 3.136765 5.682794 4.877088 5 1 0 3.383849 5.429995 3.961537 6 7 0 5.344232 7.383674 0.976039 7 7 0 4.519327 5.987257 2.532658 8 7 0 5.005885 7.108929 3.116842 9 7 0 2.010133 7.549706 8.469477 10 7 0 -0.422621 9.362528 15.450268 11 6 0 4.742443 6.202939 1.250428 12 6 0 5.487702 7.927068 2.170917 13 6 0 4.928925 7.269554 4.559361 14 6 0 3.522458 6.995625 5.054911 15 6 0 2.376017 8.048013 4.911735 16 6 0 1.037595 7.525822 4.551427 17 6 0 0.081574 8.356589 4.102350 18 6 0 0.274799 9.788481 4.207911 19 6 0 1.550893 10.215994 4.186958 20 6 0 2.585959 9.400616 4.372451 21 6 0 3.025142 7.624231 6.286464 22 6 0 2.275308 6.935003 7.356407 23 6 0 1.066981 5.490195 8.883088 24 6 0 1.322293 6.746501 9.352208 25 6 0 0.939916 7.292737 10.667431 26 6 0 0.257164 6.517381 11.611098 27 6 0 -0.095456 7.044544 12.840481 28 6 0 0.233004 8.368268 13.148860 29 6 0 0.915199 9.152633 12.215185 30 6 0 1.262837 8.615124 10.987752 31 6 0 -0.129877 8.918744 14.422284 32 1 0 4.461216 5.483681 0.494689 33 1 0 5.921468 8.890505 2.393953 34 1 0 0.833431 6.470127 4.665989 35 1 0 -0.580712 10.406728 4.473361 36 1 0 3.628624 8.430187 6.690207 37 1 0 0.550493 4.677662 9.371306 38 1 0 -0.004153 5.489123 11.389808 39 1 0 -0.624171 6.436049 13.564860 40 1 0 1.169521 10.178687 12.454614 41 1 0 1.791090 9.216217 10.258664 42 1 0 5.264838 8.271437 4.807238 43 1 0 5.590743 6.540315 5.033377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229238 0.000000 3 F 5.961815 5.283306 0.000000 4 O 2.845086 4.933873 4.201331 0.000000 5 H 3.742826 5.147676 4.308271 0.981423 0.000000 6 N 7.594498 7.071035 4.051920 4.794172 4.071015 7 N 5.583251 6.090730 4.038568 2.738709 1.908284 8 N 5.634078 6.222694 2.973153 2.936994 2.482606 9 N 2.563037 5.667330 5.355169 4.202371 5.167378 10 N 9.354062 11.797857 12.292397 11.747417 12.725760 11 C 6.834154 6.610732 4.506638 4.000177 3.129430 12 C 6.900787 6.810491 3.004915 4.229306 3.723962 13 C 4.674769 6.145332 2.759838 2.414663 2.475608 14 C 3.358184 4.913047 2.962706 1.379821 1.914649 15 C 3.713592 3.694847 2.420329 2.484793 2.961861 16 C 3.609529 2.337200 3.598729 2.812352 3.200839 17 C 4.722374 1.343727 3.984436 4.133230 4.414726 18 C 5.646686 2.403808 3.560238 5.049288 5.359411 19 C 5.833100 3.575945 2.341464 4.851924 5.129944 20 C 5.126793 4.059441 1.354107 3.792130 4.070788 21 C 2.870049 4.869834 3.257620 2.401662 3.216929 22 C 1.744090 5.042029 4.683786 2.908120 3.875443 23 C 1.715412 6.065297 7.077024 4.513218 5.439960 24 C 2.543862 6.208350 6.676880 4.944743 5.919674 25 C 3.990067 7.230747 7.727466 6.398917 7.376424 26 C 4.707695 8.084761 9.060935 7.371263 8.335127 27 C 6.081495 9.172630 10.102882 8.701565 9.672020 28 C 6.769286 9.493679 9.993998 9.168740 10.147323 29 C 6.299595 8.784892 8.808337 8.415629 9.384827 30 C 4.983984 7.643122 7.597527 7.032097 8.000715 31 C 8.199165 10.752514 11.250050 10.594956 11.573455 32 H 7.348287 6.913409 5.481557 4.582492 3.630790 33 H 7.407087 7.256084 2.722815 4.920360 4.568584 34 H 3.018993 2.587717 4.475011 2.443319 2.843020 35 H 6.279977 2.671053 4.491476 6.024798 6.383383 36 H 3.735304 5.613932 3.060453 3.328287 4.062845 37 H 2.445412 6.676688 8.112291 5.281769 6.153008 38 H 4.433767 8.072424 9.397433 7.233146 8.164635 39 H 6.778372 9.919220 11.115789 9.496811 10.454673 40 H 7.123290 9.275021 8.949848 9.027846 9.979262 41 H 4.916615 7.242989 6.675349 6.577027 7.518389 42 H 5.273354 6.493378 2.225704 3.351813 3.511001 43 H 4.671555 6.974381 3.801273 2.604184 2.692960 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203377 6.631978 6.149758 0.000000 10 N 15.705915 14.236571 13.662385 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436850 12 C 1.320452 2.198062 1.340252 7.204703 14.605945 13 C 3.609113 2.433019 1.453472 4.887417 12.313872 14 C 4.484043 2.893496 2.443257 3.775367 11.367907 15 C 4.974068 3.807952 3.319597 3.611054 10.982759 16 C 5.599172 4.308720 4.240184 4.037018 11.148562 17 C 6.198061 5.269850 5.174623 4.841714 11.403568 18 C 6.475125 5.939006 5.545593 5.117073 11.272019 19 C 5.720268 5.424991 4.768226 5.065566 11.466704 20 C 4.817857 4.332871 3.561520 4.532446 11.479156 21 C 5.799712 4.359282 3.772981 2.408598 9.944046 22 C 7.094272 5.403925 5.045811 1.298885 8.870303 23 C 9.187032 7.245256 7.168323 2.302650 7.767993 24 C 9.313549 7.569924 7.251206 1.377489 6.861097 25 C 10.645626 8.982817 8.577720 2.458129 5.386656 26 C 11.820880 10.043164 9.749495 3.742776 4.826613 27 C 13.056423 11.343072 10.980754 4.877946 3.505863 28 C 13.239019 11.693824 11.180684 5.071967 2.591308 29 C 12.209175 10.805585 10.182842 4.218836 3.507076 30 C 10.881574 9.433930 8.844787 2.834656 4.828398 31 C 14.598760 13.098546 12.548486 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203908 33 H 2.148074 3.227087 2.129524 7.349033 14.523692 34 H 5.898952 4.286035 4.496366 4.125123 11.235849 35 H 7.514990 7.021998 6.627646 5.553738 11.027595 36 H 6.057245 4.903720 4.051112 2.561359 9.696417 37 H 10.039070 8.014598 8.054805 3.345516 7.736194 38 H 11.859221 9.957867 9.806437 4.102643 5.627230 39 H 13.964177 12.180578 11.887446 5.843177 3.487070 40 H 12.529884 11.279827 10.551544 4.847626 3.489266 41 H 10.106936 8.806852 8.110561 2.454879 5.645766 42 H 3.933512 3.308623 2.067830 4.952373 12.116590 43 H 4.151386 2.776221 2.082902 5.064230 12.354637 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612090 1.516165 0.000000 15 C 4.733861 4.148408 2.692119 1.562800 0.000000 16 C 5.135418 5.062734 3.899767 2.590203 1.481175 17 C 5.873276 5.756834 4.988719 3.820900 2.452508 18 C 6.446911 5.898182 5.303715 4.366319 2.817750 19 C 5.908791 4.980167 4.497921 3.874427 2.430283 20 C 4.962116 3.929148 3.172672 2.669600 1.471204 21 C 5.507346 4.805584 2.594816 1.469419 1.578237 22 C 6.626135 6.180047 3.870023 2.618386 2.688002 23 C 8.501443 8.398474 6.064269 4.790681 4.901801 24 C 8.810887 8.385423 6.021027 4.834206 4.745742 25 C 10.214050 9.657924 7.295290 6.185320 5.980039 26 C 11.294250 10.884060 8.492238 7.339921 7.191233 27 C 12.587410 12.074357 9.688755 8.585265 8.365413 28 C 12.907221 12.178741 9.850804 8.844018 8.517352 29 C 11.982253 11.103923 8.846899 7.919596 7.529579 30 C 10.617993 9.800994 7.521634 6.551890 6.203126 31 C 14.304296 13.514311 11.206630 10.236484 9.873612 32 H 1.080538 3.135850 4.464263 4.895188 5.516715 33 H 3.149723 1.079865 2.881252 4.052964 4.429361 34 H 5.197868 5.478166 4.174150 2.767360 2.220290 35 H 7.509668 6.948065 6.340769 5.367479 3.807619 36 H 5.982677 4.912564 2.752882 2.177941 2.208629 37 H 9.265397 9.315593 7.003098 5.730340 5.880440 38 H 11.218143 11.004181 8.611632 7.405231 7.360608 39 H 13.435034 13.015378 10.612758 9.482979 9.299254 40 H 12.413949 11.378528 9.215812 8.391888 7.930348 41 H 9.946791 8.985460 6.790992 5.916731 5.504225 42 H 4.147587 2.668042 1.085381 2.173689 2.899332 43 H 3.891547 3.182354 1.092924 2.117917 3.552803 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349249 1.330643 0.000000 21 C 2.640148 3.737820 4.070472 3.646720 2.647994 22 C 3.122325 4.173998 4.696530 4.618992 3.883265 23 C 4.786222 5.660627 6.400007 6.679894 6.159914 24 C 4.871949 5.629634 6.067509 6.226511 5.782660 25 C 6.121223 6.705880 6.956760 7.135492 6.839546 26 C 7.173909 7.732710 8.093675 8.394720 8.132302 27 C 8.379966 8.837857 9.065734 9.362265 9.189591 28 C 8.675997 9.047784 9.053138 9.244815 9.144806 29 C 7.835476 8.194309 8.057968 8.123255 8.022556 30 C 6.531737 6.990779 6.951203 6.992607 6.791897 31 C 10.036784 10.337396 10.259318 10.453216 10.421473 32 H 5.687587 6.360038 7.060128 6.670653 5.822028 33 H 5.510832 6.108031 5.998472 4.906497 3.911558 34 H 1.081342 2.107539 3.396083 3.843923 3.427141 35 H 3.305243 2.186170 1.088390 2.159200 3.324192 36 H 3.479323 4.391353 4.388040 3.711109 2.720455 37 H 5.619654 6.443313 7.270290 7.651887 7.172027 38 H 7.210883 7.831778 8.375078 8.754571 8.441076 39 H 9.229899 9.681201 9.979952 10.342337 10.178113 40 H 8.337593 8.617655 8.304270 8.276531 8.242150 41 H 5.999812 6.446829 6.264043 6.158154 5.942502 42 H 4.300112 5.231667 5.249867 4.237858 2.939469 43 H 4.683445 5.875083 6.284204 5.526973 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346271 9.049094 9.481729 10.915902 33 H 5.014359 6.460992 8.788460 8.611996 9.788726 34 H 2.959982 3.087632 4.335751 4.719747 6.058492 35 H 4.902226 5.340569 6.806827 6.389197 7.097588 36 H 1.084787 2.123879 4.473734 3.903871 4.933686 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453726 3.723104 4.037300 2.672252 2.142747 42 H 2.761019 4.149893 6.478416 6.206919 7.348787 43 H 3.054081 4.067476 6.032201 6.075729 7.344311 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929674 13.252098 13.650152 12.783015 11.407889 33 H 11.075731 12.195937 12.177823 11.026696 9.779165 34 H 6.969135 8.247126 8.713354 8.012046 6.689551 35 H 8.171680 9.030418 8.948840 7.984131 7.003272 36 H 6.264243 7.322202 7.297141 6.197579 4.909180 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628211 9.735040 9.742247 8.635597 7.371085 43 H 8.468412 9.671503 9.894839 8.958978 7.647888 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464780 4.164851 0.000000 34 H 10.104898 5.615483 6.075237 0.000000 35 H 10.069678 8.092420 6.992940 4.187331 0.000000 36 H 8.611041 6.910828 4.891505 3.968929 5.151663 37 H 6.630389 9.733331 9.761089 5.043112 7.621790 38 H 4.579740 11.774683 11.296362 6.846433 8.506028 39 H 2.672691 14.056939 13.177970 9.017520 9.920864 40 H 2.673503 13.263413 11.200772 8.633021 8.174088 41 H 4.595033 10.788726 8.889308 6.303661 6.364943 42 H 11.044051 5.197641 2.576500 4.785608 6.232287 43 H 11.248733 4.794996 3.549553 4.771993 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628210 2.245095 0.000000 39 H 8.326086 4.696558 2.451927 0.000000 40 H 6.506368 6.336502 4.950084 4.296198 0.000000 41 H 4.090020 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481376 8.878838 10.711910 8.882093 43 H 3.188512 6.905883 8.533000 10.555673 9.373351 41 42 43 41 H 0.000000 42 H 6.532808 0.000000 43 H 6.992957 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193391 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029989218 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000014 -0.000012 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2660 2456. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001070 0.000000152 -0.000000416 2 9 0.000000561 0.000001938 -0.000000386 3 9 0.000001280 -0.000000285 0.000000533 4 8 -0.000000566 -0.000000133 -0.000000111 5 1 -0.000000554 -0.000000075 -0.000000187 6 7 0.000000713 -0.000000488 0.000000419 7 7 -0.000000128 -0.000000359 0.000000060 8 7 0.000000302 -0.000000647 0.000000280 9 7 -0.000000221 -0.000000181 -0.000000027 10 7 -0.000000334 -0.000000237 -0.000000187 11 6 0.000000155 -0.000000254 0.000000126 12 6 0.000000783 -0.000000725 0.000000506 13 6 0.000000197 -0.000000860 0.000000324 14 6 -0.000000033 -0.000000319 0.000000075 15 6 0.000000472 0.000000236 0.000000074 16 6 0.000000293 0.000000847 -0.000000162 17 6 0.000000688 0.000001293 -0.000000159 18 6 0.000001328 0.000001279 0.000000070 19 6 0.000001529 0.000000663 0.000000350 20 6 0.000001191 0.000000239 0.000000322 21 6 0.000000079 -0.000000276 0.000000158 22 6 -0.000000338 -0.000000112 -0.000000092 23 6 -0.000001185 0.000000181 -0.000000459 24 6 -0.000000696 -0.000000016 -0.000000252 25 6 -0.000000638 -0.000000043 -0.000000206 26 6 -0.000001091 0.000000125 -0.000000428 27 6 -0.000001040 0.000000034 -0.000000412 28 6 -0.000000487 -0.000000138 -0.000000176 29 6 -0.000000002 -0.000000256 0.000000037 30 6 -0.000000102 -0.000000246 0.000000029 31 6 -0.000000476 -0.000000065 0.000000086 32 1 -0.000000060 -0.000000023 -0.000000020 33 1 0.000001177 -0.000000946 0.000000700 34 1 -0.000000181 0.000000928 -0.000000363 35 1 0.000001545 0.000001588 0.000000082 36 1 0.000000405 -0.000000605 0.000000324 37 1 -0.000001606 0.000000323 -0.000000665 38 1 -0.000001516 0.000000249 -0.000000609 39 1 -0.000001396 0.000000194 -0.000000539 40 1 0.000000387 -0.000000407 0.000000274 41 1 0.000000260 -0.000000348 0.000000204 42 1 0.000000578 -0.000001023 0.000000519 43 1 -0.000000204 -0.000001203 0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000017 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 88 104 106 162 DE= -5.91D-12 DEPred=-3.91D-11 R= 1.51D-01 Trust test= 1.51D-01 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00157 0.00207 0.00307 0.00478 0.00767 Eigenvalues --- 0.01112 0.01322 0.01560 0.01650 0.01832 Eigenvalues --- 0.01900 0.02000 0.02022 0.02054 0.02091 Eigenvalues --- 0.02120 0.02168 0.02174 0.02201 0.02219 Eigenvalues --- 0.02234 0.02252 0.02280 0.02333 0.02413 Eigenvalues --- 0.02501 0.02533 0.02591 0.02611 0.02750 Eigenvalues --- 0.03477 0.03620 0.03925 0.04929 0.05577 Eigenvalues --- 0.05774 0.05950 0.06517 0.06742 0.07535 Eigenvalues --- 0.07984 0.08593 0.09184 0.10051 0.11900 Eigenvalues --- 0.13089 0.13572 0.15269 0.15727 0.15880 Eigenvalues --- 0.15913 0.15974 0.16000 0.16022 0.16097 Eigenvalues --- 0.16381 0.17733 0.19607 0.20653 0.21087 Eigenvalues --- 0.21998 0.22298 0.22506 0.22987 0.23530 Eigenvalues --- 0.24022 0.24142 0.24412 0.24909 0.24984 Eigenvalues --- 0.25226 0.25904 0.26108 0.27067 0.28647 Eigenvalues --- 0.28846 0.29778 0.31135 0.31720 0.32424 Eigenvalues --- 0.33171 0.33911 0.34447 0.34809 0.35045 Eigenvalues --- 0.35282 0.35285 0.35380 0.35457 0.35477 Eigenvalues --- 0.35526 0.35613 0.35681 0.35891 0.35981 Eigenvalues --- 0.36074 0.36271 0.36641 0.39999 0.42347 Eigenvalues --- 0.42737 0.43400 0.45620 0.46298 0.46403 Eigenvalues --- 0.47156 0.48359 0.48774 0.49418 0.49719 Eigenvalues --- 0.51000 0.51740 0.51884 0.53420 0.54605 Eigenvalues --- 0.55177 0.56106 0.59283 0.59812 0.64777 Eigenvalues --- 0.66928 0.73444 1.20130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.84683333D-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: 0.94261 0.05739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 0.00000 0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 -0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 -0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 -0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 -0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 -0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 -0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000006 0.000004 NO Predicted change in Energy=-1.388456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704797 5.287712 7.303584 2 9 0 -1.133239 7.890966 3.766147 3 9 0 3.822590 9.715660 3.919577 4 8 0 3.136766 5.682794 4.877088 5 1 0 3.383850 5.429995 3.961537 6 7 0 5.344243 7.383667 0.976040 7 7 0 4.519329 5.987255 2.532659 8 7 0 5.005888 7.108928 3.116843 9 7 0 2.010132 7.549708 8.469476 10 7 0 -0.422618 9.362525 15.450269 11 6 0 4.742451 6.202934 1.250429 12 6 0 5.487709 7.927064 2.170917 13 6 0 4.928924 7.269557 4.559360 14 6 0 3.522458 6.995627 5.054910 15 6 0 2.376017 8.048012 4.911732 16 6 0 1.037593 7.525822 4.551427 17 6 0 0.081570 8.356591 4.102358 18 6 0 0.274795 9.788482 4.207923 19 6 0 1.550888 10.215993 4.186964 20 6 0 2.585957 9.400616 4.372447 21 6 0 3.025141 7.624234 6.286462 22 6 0 2.275306 6.935006 7.356405 23 6 0 1.066977 5.490197 8.883085 24 6 0 1.322291 6.746503 9.352206 25 6 0 0.939915 7.292738 10.667430 26 6 0 0.257163 6.517381 11.611096 27 6 0 -0.095456 7.044544 12.840479 28 6 0 0.233005 8.368267 13.148859 29 6 0 0.915200 9.152632 12.215185 30 6 0 1.262837 8.615125 10.987751 31 6 0 -0.129875 8.918742 14.422284 32 1 0 4.461225 5.483674 0.494692 33 1 0 5.921476 8.890501 2.393951 34 1 0 0.833430 6.470126 4.665985 35 1 0 -0.580714 10.406729 4.473381 36 1 0 3.628622 8.430189 6.690205 37 1 0 0.550489 4.677665 9.371302 38 1 0 -0.004154 5.489123 11.389805 39 1 0 -0.624170 6.436048 13.564859 40 1 0 1.169523 10.178686 12.454614 41 1 0 1.791090 9.216218 10.258664 42 1 0 5.264834 8.271442 4.807235 43 1 0 5.590744 6.540322 5.033380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229229 0.000000 3 F 5.961818 5.283302 0.000000 4 O 2.845085 4.933878 4.201332 0.000000 5 H 3.742825 5.147683 4.308269 0.981423 0.000000 6 N 7.594498 7.071055 4.051917 4.794173 4.071016 7 N 5.583250 6.090741 4.038563 2.738709 1.908283 8 N 5.634078 6.222705 2.973151 2.936995 2.482606 9 N 2.563037 5.667322 5.355178 4.202370 5.167378 10 N 9.354062 11.797846 12.292410 11.747416 12.725759 11 C 6.834153 6.610750 4.506633 4.000178 3.129431 12 C 6.900788 6.810507 3.004914 4.229308 3.723963 13 C 4.674770 6.145336 2.759840 2.414663 2.475609 14 C 3.358184 4.913049 2.962708 1.379822 1.914649 15 C 3.713590 3.694848 2.420329 2.484793 2.961860 16 C 3.609525 2.337200 3.598726 2.812354 3.200841 17 C 4.722366 1.343727 3.984433 4.133234 4.414731 18 C 5.646677 2.403808 3.560238 5.049290 5.359416 19 C 5.833093 3.575944 2.341464 4.851925 5.129946 20 C 5.126792 4.059441 1.354107 3.792131 4.070788 21 C 2.870049 4.869831 3.257627 2.401662 3.216929 22 C 1.744090 5.042022 4.683793 2.908119 3.875442 23 C 1.715412 6.065286 7.077029 4.513217 5.439959 24 C 2.543862 6.208339 6.676889 4.944742 5.919673 25 C 3.990067 7.230736 7.727476 6.398916 7.376423 26 C 4.707695 8.084749 9.060944 7.371262 8.335126 27 C 6.081495 9.172618 10.102893 8.701564 9.672018 28 C 6.769286 9.493668 9.994010 9.168739 10.147322 29 C 6.299595 8.784882 8.808350 8.415628 9.384826 30 C 4.983984 7.643112 7.597539 7.032096 8.000715 31 C 8.199165 10.752503 11.250063 10.594955 11.573454 32 H 7.348286 6.913429 5.481551 4.582493 3.630790 33 H 7.407088 7.256100 2.722819 4.920361 4.568586 34 H 3.018992 2.587717 4.475007 2.443320 2.843019 35 H 6.279964 2.671054 4.491476 6.024798 6.383387 36 H 3.735305 5.613928 3.060464 3.328287 4.062845 37 H 2.445412 6.676676 8.112296 5.281768 6.153006 38 H 4.433766 8.072413 9.397441 7.233144 8.164633 39 H 6.778372 9.919208 11.115799 9.496809 10.454671 40 H 7.123290 9.275012 8.949862 9.027845 9.979262 41 H 4.916616 7.242981 6.675362 6.577027 7.518389 42 H 5.273355 6.493379 2.225707 3.351813 3.511002 43 H 4.671557 6.974386 3.801276 2.604186 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631977 6.149758 0.000000 10 N 15.705918 14.236570 13.662385 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436852 12 C 1.320452 2.198062 1.340252 7.204706 14.605948 13 C 3.609113 2.433020 1.453472 4.887416 12.313871 14 C 4.484044 2.893495 2.443257 3.775367 11.367907 15 C 4.974072 3.807952 3.319598 3.611055 10.982762 16 C 5.599181 4.308723 4.240188 4.037017 11.148563 17 C 6.198078 5.269859 5.174632 4.841707 11.403561 18 C 6.475145 5.939015 5.545602 5.117063 11.272008 19 C 5.720284 5.424997 4.768232 5.065560 11.466699 20 C 4.817864 4.332873 3.561523 4.532447 11.479160 21 C 5.799715 4.359281 3.772981 2.408598 9.944046 22 C 7.094274 5.403924 5.045812 1.298885 8.870303 23 C 9.187034 7.245254 7.168323 2.302650 7.767993 24 C 9.313551 7.569922 7.251206 1.377489 6.861097 25 C 10.645628 8.982816 8.577720 2.458129 5.386656 26 C 11.820881 10.043162 9.749495 3.742776 4.826613 27 C 13.056425 11.343071 10.980754 4.877946 3.505863 28 C 13.239022 11.693823 11.180684 5.071967 2.591308 29 C 12.209178 10.805585 10.182843 4.218836 3.507076 30 C 10.881578 9.433930 8.844787 2.834656 4.828398 31 C 14.598764 13.098546 12.548486 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203910 33 H 2.148073 3.227087 2.129524 7.349036 14.523696 34 H 5.898956 4.286035 4.496367 4.125126 11.235854 35 H 7.515012 7.022008 6.627655 5.553722 11.027576 36 H 6.057248 4.903721 4.051112 2.561359 9.696417 37 H 10.039071 8.014596 8.054805 3.345517 7.736194 38 H 11.859222 9.957865 9.806436 4.102643 5.627230 39 H 13.964179 12.180576 11.887445 5.843177 3.487070 40 H 12.529888 11.279827 10.551545 4.847626 3.489266 41 H 10.106940 8.806852 8.110561 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952373 12.116590 43 H 4.151385 2.776223 2.082903 5.064227 12.354632 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733863 4.148412 2.692117 1.562799 0.000000 16 C 5.135425 5.062742 3.899769 2.590204 1.481176 17 C 5.873291 5.756848 4.988722 3.820902 2.452508 18 C 6.446927 5.898198 5.303716 4.366319 2.817750 19 C 5.908803 4.980181 4.497921 3.874426 2.430282 20 C 4.962120 3.929155 3.172672 2.669600 1.471204 21 C 5.507347 4.805587 2.594816 1.469419 1.578237 22 C 6.626135 6.180049 3.870023 2.618385 2.688002 23 C 8.501443 8.398475 6.064268 4.790681 4.901800 24 C 8.810888 8.385424 6.021026 4.834206 4.745743 25 C 10.214051 9.657926 7.295289 6.185320 5.980040 26 C 11.294250 10.884061 8.492237 7.339921 7.191234 27 C 12.587410 12.074358 9.688754 8.585265 8.365414 28 C 12.907223 12.178743 9.850803 8.844018 8.517354 29 C 11.982255 11.103926 8.846898 7.919596 7.529581 30 C 10.617995 9.800997 7.521633 6.551891 6.203128 31 C 14.304298 13.514314 11.206629 10.236484 9.873615 32 H 1.080538 3.135850 4.464264 4.895189 5.516717 33 H 3.149724 1.079865 2.881252 4.052966 4.429366 34 H 5.197870 5.478170 4.174151 2.767360 2.220291 35 H 7.509686 6.948081 6.340769 5.367477 3.807618 36 H 5.982678 4.912566 2.752881 2.177942 2.208630 37 H 9.265396 9.315594 7.003099 5.730339 5.880439 38 H 11.218143 11.004182 8.611631 7.405231 7.360609 39 H 13.435034 13.015380 10.612756 9.482979 9.299255 40 H 12.413951 11.378531 9.215811 8.391889 7.930351 41 H 9.946793 8.985464 6.790991 5.916732 5.504228 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891548 3.182352 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737816 4.070466 3.646715 2.647994 22 C 3.122323 4.173992 4.696521 4.618985 3.883265 23 C 4.786219 5.660618 6.399996 6.679886 6.159913 24 C 4.871947 5.629625 6.067498 6.226504 5.782661 25 C 6.121222 6.705871 6.956748 7.135485 6.839547 26 C 7.173907 7.732701 8.093663 8.394712 8.132303 27 C 8.379965 8.837849 9.065722 9.362258 9.189593 28 C 8.675997 9.047776 9.053126 9.244808 9.144809 29 C 7.835476 8.194302 8.057957 8.123249 8.022559 30 C 6.531737 6.990771 6.951192 6.992601 6.791899 31 C 10.036784 10.337389 10.259307 10.453211 10.421476 32 H 5.687594 6.360054 7.060145 6.670666 5.822032 33 H 5.510840 6.108045 5.998489 4.906512 3.911566 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479322 4.391350 4.388033 3.711104 2.720456 37 H 5.619650 6.443303 7.270278 7.651879 7.172026 38 H 7.210881 7.831769 8.375066 8.754564 8.441076 39 H 9.229898 9.681192 9.979940 10.342330 10.178114 40 H 8.337594 8.617649 8.304259 8.276526 8.242154 41 H 5.999813 6.446823 6.264032 6.158148 5.942505 42 H 4.300111 5.231667 5.249864 4.237855 2.939466 43 H 4.683446 5.875086 6.284205 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346272 9.049094 9.481730 10.915903 33 H 5.014362 6.460995 8.788462 8.611999 9.788730 34 H 2.959984 3.087633 4.335751 4.719750 6.058495 35 H 4.902217 5.340557 6.806810 6.389180 7.097570 36 H 1.084787 2.123879 4.473734 3.903871 4.933686 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453727 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478416 6.206919 7.348787 43 H 3.054079 4.067474 6.032201 6.075727 7.344308 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252099 13.650153 12.783016 11.407891 33 H 11.075734 12.195940 12.177827 11.026701 9.779169 34 H 6.969138 8.247129 8.713358 8.012050 6.689555 35 H 8.171661 9.030399 8.948821 7.984113 7.003253 36 H 6.264242 7.322202 7.297141 6.197579 4.909180 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628211 9.735040 9.742247 8.635597 7.371084 43 H 8.468409 9.671500 9.894835 8.958973 7.647884 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464785 4.164851 0.000000 34 H 10.104903 5.615485 6.075242 0.000000 35 H 10.069660 8.092440 6.992957 4.187332 0.000000 36 H 8.611041 6.910830 4.891509 3.968931 5.151653 37 H 6.630389 9.733330 9.761092 5.043112 7.621774 38 H 4.579740 11.774682 11.296364 6.846435 8.506010 39 H 2.672691 14.056939 13.177974 9.017522 9.920845 40 H 2.673503 13.263415 11.200778 8.633025 8.174070 41 H 4.595034 10.788728 8.889313 6.303665 6.364925 42 H 11.044051 5.197641 2.576499 4.785607 6.232282 43 H 11.248728 4.794998 3.549550 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628210 2.245095 0.000000 39 H 8.326086 4.696558 2.451927 0.000000 40 H 6.506368 6.336502 4.950084 4.296198 0.000000 41 H 4.090020 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481377 8.878838 10.711910 8.882092 43 H 3.188509 6.905884 8.532997 10.555670 9.373346 41 42 43 41 H 0.000000 42 H 6.532808 0.000000 43 H 6.992952 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029768655 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000004 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1926 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2485 2411. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 2 cycles NFock= 2 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 -0.000001052 0.000000089 -0.000000409 2 9 0.000000622 0.000001934 -0.000000404 3 9 0.000001343 -0.000000263 0.000000661 4 8 -0.000000551 -0.000000094 -0.000000227 5 1 -0.000000550 -0.000000090 -0.000000149 6 7 0.000000610 -0.000000475 0.000000481 7 7 -0.000000115 -0.000000504 0.000000074 8 7 0.000000397 -0.000000588 0.000000410 9 7 -0.000000265 -0.000000182 0.000000017 10 7 -0.000000382 -0.000000155 -0.000000049 11 6 0.000000199 -0.000000143 0.000000034 12 6 0.000000768 -0.000000740 0.000000316 13 6 0.000000117 -0.000000820 0.000000360 14 6 0.000000015 -0.000000317 0.000000131 15 6 0.000000484 0.000000283 0.000000147 16 6 0.000000309 0.000000840 -0.000000098 17 6 0.000000584 0.000001385 -0.000000226 18 6 0.000001379 0.000001217 0.000000068 19 6 0.000001509 0.000000671 0.000000292 20 6 0.000001111 0.000000198 0.000000293 21 6 0.000000134 -0.000000292 0.000000041 22 6 -0.000000349 -0.000000113 -0.000000092 23 6 -0.000001166 0.000000209 -0.000000461 24 6 -0.000000706 0.000000014 -0.000000213 25 6 -0.000000630 -0.000000052 -0.000000201 26 6 -0.000001059 0.000000130 -0.000000505 27 6 -0.000001075 -0.000000086 -0.000000415 28 6 -0.000000473 -0.000000139 -0.000000211 29 6 0.000000054 -0.000000167 -0.000000038 30 6 -0.000000098 -0.000000318 0.000000001 31 6 -0.000000474 -0.000000096 0.000000078 32 1 -0.000000077 -0.000000011 0.000000014 33 1 0.000001164 -0.000000967 0.000000730 34 1 -0.000000207 0.000000914 -0.000000322 35 1 0.000001555 0.000001566 0.000000019 36 1 0.000000383 -0.000000612 0.000000331 37 1 -0.000001595 0.000000336 -0.000000669 38 1 -0.000001524 0.000000286 -0.000000600 39 1 -0.000001412 0.000000204 -0.000000522 40 1 0.000000385 -0.000000406 0.000000290 41 1 0.000000260 -0.000000355 0.000000215 42 1 0.000000589 -0.000001045 0.000000515 43 1 -0.000000209 -0.000001244 0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000046 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 88 104 106 163 DE= -1.68D-11 DEPred=-1.39D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00133 0.00259 0.00346 0.00469 0.00769 Eigenvalues --- 0.01127 0.01339 0.01572 0.01656 0.01832 Eigenvalues --- 0.01906 0.02001 0.02026 0.02054 0.02093 Eigenvalues --- 0.02120 0.02168 0.02174 0.02202 0.02219 Eigenvalues --- 0.02234 0.02254 0.02282 0.02330 0.02405 Eigenvalues --- 0.02489 0.02534 0.02595 0.02609 0.02759 Eigenvalues --- 0.03501 0.03620 0.03943 0.04927 0.05576 Eigenvalues --- 0.05751 0.05918 0.06493 0.06744 0.07539 Eigenvalues --- 0.07987 0.08597 0.09179 0.10048 0.11910 Eigenvalues --- 0.13114 0.13613 0.15270 0.15726 0.15885 Eigenvalues --- 0.15917 0.15969 0.16000 0.16021 0.16098 Eigenvalues --- 0.16386 0.17741 0.19617 0.20642 0.21099 Eigenvalues --- 0.21999 0.22296 0.22533 0.23002 0.23530 Eigenvalues --- 0.24027 0.24127 0.24412 0.24910 0.24978 Eigenvalues --- 0.25188 0.25913 0.26154 0.27125 0.28664 Eigenvalues --- 0.28912 0.29784 0.31124 0.31707 0.32406 Eigenvalues --- 0.33172 0.33949 0.34447 0.34802 0.35073 Eigenvalues --- 0.35282 0.35293 0.35387 0.35453 0.35476 Eigenvalues --- 0.35549 0.35612 0.35681 0.35885 0.35982 Eigenvalues --- 0.36072 0.36265 0.36627 0.39896 0.42315 Eigenvalues --- 0.42735 0.43478 0.45567 0.46335 0.46391 Eigenvalues --- 0.47142 0.48292 0.48764 0.49399 0.49685 Eigenvalues --- 0.50969 0.51738 0.51841 0.53400 0.54386 Eigenvalues --- 0.55169 0.56136 0.59259 0.59839 0.64784 Eigenvalues --- 0.66896 0.73844 1.19774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.19003273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32682988D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00001 0.00001 2.95327 R22 2.77680 0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 0.00000 -0.00000 -0.00000 2.79901 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 -0.00000 2.73768 R29 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54351 R30 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 -0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 -0.00000 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-0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13993 0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000023 0.000004 NO Predicted change in Energy=-1.588717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704806 5.287707 7.303593 2 9 0 -1.133224 7.890940 3.766116 3 9 0 3.822600 9.715666 3.919616 4 8 0 3.136771 5.682793 4.877092 5 1 0 3.383856 5.429994 3.961542 6 7 0 5.344210 7.383691 0.976037 7 7 0 4.519332 5.987259 2.532658 8 7 0 5.005883 7.108935 3.116842 9 7 0 2.010136 7.549705 8.469481 10 7 0 -0.422620 9.362531 15.450270 11 6 0 4.742436 6.202948 1.250427 12 6 0 5.487682 7.927083 2.170915 13 6 0 4.928927 7.269557 4.559361 14 6 0 3.522462 6.995625 5.054915 15 6 0 2.376017 8.048011 4.911740 16 6 0 1.037599 7.525813 4.551428 17 6 0 0.081578 8.356574 4.102336 18 6 0 0.274797 9.788466 4.207887 19 6 0 1.550889 10.215986 4.186944 20 6 0 2.585957 9.400614 4.372454 21 6 0 3.025144 7.624231 6.286467 22 6 0 2.275312 6.935002 7.356412 23 6 0 1.066985 5.490194 8.883093 24 6 0 1.322296 6.746501 9.352212 25 6 0 0.939918 7.292738 10.667435 26 6 0 0.257137 6.517392 11.611089 27 6 0 -0.095483 7.044556 12.840471 28 6 0 0.233006 8.368270 13.148862 29 6 0 0.915230 9.152624 12.215200 30 6 0 1.262867 8.615115 10.987767 31 6 0 -0.129876 8.918747 14.422286 32 1 0 4.461212 5.483689 0.494689 33 1 0 5.921438 8.890525 2.393951 34 1 0 0.833436 6.470119 4.665998 35 1 0 -0.580719 10.406712 4.473323 36 1 0 3.628625 8.430188 6.690209 37 1 0 0.550500 4.677660 9.371311 38 1 0 -0.004204 5.489142 11.389789 39 1 0 -0.624221 6.436069 13.564841 40 1 0 1.169574 10.178671 12.454638 41 1 0 1.791142 9.216200 10.258688 42 1 0 5.264841 8.271439 4.807241 43 1 0 5.590746 6.540316 5.033373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229243 0.000000 3 F 5.961809 5.283311 0.000000 4 O 2.845087 4.933866 4.201331 0.000000 5 H 3.742828 5.147665 4.308276 0.981423 0.000000 6 N 7.594496 7.070996 4.051921 4.794170 4.071014 7 N 5.583256 6.090714 4.038577 2.738712 1.908287 8 N 5.634080 6.222677 2.973155 2.936995 2.482606 9 N 2.563037 5.667345 5.355155 4.202371 5.167379 10 N 9.354062 11.797881 12.292378 11.747417 12.725761 11 C 6.834155 6.610702 4.506646 4.000178 3.129431 12 C 6.900785 6.810460 3.004910 4.229304 3.723960 13 C 4.674772 6.145325 2.759834 2.414662 2.475605 14 C 3.358185 4.913044 2.962703 1.379821 1.914649 15 C 3.713592 3.694847 2.420327 2.484794 2.961863 16 C 3.609529 2.337200 3.598732 2.812349 3.200836 17 C 4.722379 1.343727 3.984439 4.133226 4.414718 18 C 5.646694 2.403807 3.560239 5.049285 5.359404 19 C 5.833106 3.575947 2.341464 4.851924 5.129942 20 C 5.126793 4.059441 1.354107 3.792130 4.070789 21 C 2.870049 4.869839 3.257610 2.401662 3.216929 22 C 1.744090 5.042039 4.683775 2.908120 3.875444 23 C 1.715412 6.065308 7.077014 4.513219 5.439962 24 C 2.543862 6.208365 6.676867 4.944744 5.919675 25 C 3.990067 7.230765 7.727450 6.398918 7.376425 26 C 4.707695 8.084760 9.060917 7.371265 8.335129 27 C 6.081495 9.172633 10.102863 8.701567 9.672021 28 C 6.769286 9.493701 9.993980 9.168741 10.147324 29 C 6.299595 8.784932 8.808321 8.415628 9.384826 30 C 4.983984 7.643162 7.597512 7.032096 8.000715 31 C 8.199165 10.752538 11.250032 10.594957 11.573456 32 H 7.348289 6.913378 5.481568 4.582494 3.630792 33 H 7.407082 7.256050 2.722800 4.920356 4.568581 34 H 3.018989 2.587716 4.475015 2.443316 2.843020 35 H 6.279990 2.671051 4.491476 6.024797 6.383378 36 H 3.735305 5.613939 3.060435 3.328286 4.062844 37 H 2.445412 6.676699 8.112282 5.281770 6.153009 38 H 4.433767 8.072404 9.397415 7.233149 8.164638 39 H 6.778373 9.919212 11.115769 9.496813 10.454675 40 H 7.123290 9.275074 8.949833 9.027844 9.979261 41 H 4.916615 7.243047 6.675336 6.577025 7.518388 42 H 5.273355 6.493377 2.225697 3.351812 3.511000 43 H 4.671558 6.974374 3.801268 2.604182 2.692953 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203372 6.631981 6.149758 0.000000 10 N 15.705908 14.236574 13.662385 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835430 15.436849 12 C 1.320452 2.198062 1.340252 7.204698 14.605938 13 C 3.609113 2.433019 1.453472 4.887419 12.313874 14 C 4.484039 2.893499 2.443257 3.775367 11.367907 15 C 4.974057 3.807956 3.319596 3.611053 10.982757 16 C 5.599153 4.308718 4.240177 4.037021 11.148566 17 C 6.198027 5.269838 5.174608 4.841728 11.403586 18 C 6.475086 5.938993 5.545578 5.117092 11.272044 19 C 5.720236 5.424984 4.768214 5.065579 11.466719 20 C 4.817841 4.332872 3.561516 4.532446 11.479154 21 C 5.799706 4.359284 3.772980 2.408598 9.944045 22 C 7.094268 5.403928 5.045812 1.298885 8.870303 23 C 9.187029 7.245260 7.168325 2.302650 7.767994 24 C 9.313544 7.569928 7.251207 1.377489 6.861097 25 C 10.645621 8.982821 8.577721 2.458129 5.386656 26 C 11.820876 10.043169 9.749499 3.742776 4.826614 27 C 13.056418 11.343077 10.980757 4.877946 3.505863 28 C 13.239013 11.693827 11.180684 5.071966 2.591308 29 C 12.209167 10.805586 10.182839 4.218836 3.507076 30 C 10.881567 9.433931 8.844784 2.834655 4.828398 31 C 14.598754 13.098550 12.548486 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594970 16.203908 33 H 2.148073 3.227087 2.129524 7.349024 14.523682 34 H 5.898940 4.286037 4.496362 4.125121 11.235847 35 H 7.514949 7.021985 6.627631 5.553765 11.027632 36 H 6.057239 4.903722 4.051110 2.561360 9.696418 37 H 10.039068 8.014603 8.054807 3.345516 7.736195 38 H 11.859219 9.957874 9.806444 4.102644 5.627230 39 H 13.964173 12.180584 11.887451 5.843177 3.487071 40 H 12.529875 11.279826 10.551538 4.847626 3.489266 41 H 10.106928 8.806851 8.110554 2.454878 5.645766 42 H 3.933512 3.308623 2.067830 4.952374 12.116590 43 H 4.151389 2.776215 2.082902 5.064235 12.354644 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539532 0.000000 14 C 4.073181 3.612085 1.516165 0.000000 15 C 4.733858 4.148398 2.692120 1.562802 0.000000 16 C 5.135407 5.062717 3.899765 2.590201 1.481174 17 C 5.873251 5.756805 4.988714 3.820899 2.452507 18 C 6.446883 5.898150 5.303712 4.366319 2.817750 19 C 5.908771 4.980139 4.497920 3.874429 2.430285 20 C 4.962109 3.929132 3.172672 2.669600 1.471203 21 C 5.507344 4.805578 2.594818 1.469418 1.578237 22 C 6.626134 6.180042 3.870025 2.618386 2.688001 23 C 8.501444 8.398471 6.064271 4.790682 4.901799 24 C 8.810887 8.385418 6.021029 4.834206 4.745740 25 C 10.214050 9.657918 7.295292 6.185320 5.980037 26 C 11.294250 10.884057 8.492245 7.339922 7.191225 27 C 12.587410 12.074353 9.688762 8.585266 8.365406 28 C 12.907220 12.178735 9.850806 8.844018 8.517350 29 C 11.982251 11.103914 8.846896 7.919594 7.529581 30 C 10.617991 9.800986 7.521630 6.551889 6.203129 31 C 14.304295 13.514305 11.206632 10.236484 9.873610 32 H 1.080538 3.135850 4.464263 4.895188 5.516713 33 H 3.149723 1.079865 2.881253 4.052957 4.429346 34 H 5.197863 5.478155 4.174148 2.767358 2.220290 35 H 7.509639 6.948031 6.340769 5.367482 3.807620 36 H 5.982675 4.912558 2.752883 2.177940 2.208628 37 H 9.265398 9.315590 7.003101 5.730340 5.880438 38 H 11.218145 11.004181 8.611643 7.405234 7.360596 39 H 13.435034 13.015376 10.612767 9.482981 9.299244 40 H 12.413946 11.378517 9.215805 8.391886 7.930354 41 H 9.946788 8.985449 6.790983 5.916728 5.504235 42 H 4.147588 2.668043 1.085380 2.173690 2.899335 43 H 3.891545 3.182359 1.092924 2.117916 3.552805 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412360 1.448720 0.000000 19 C 2.762851 2.371380 1.345965 0.000000 20 C 2.438098 2.726700 2.349249 1.330643 0.000000 21 C 2.640149 3.737825 4.070481 3.646728 2.647994 22 C 3.122327 4.174008 4.696544 4.619002 3.883265 23 C 4.786223 5.660636 6.400020 6.679902 6.159913 24 C 4.871951 5.629646 6.067527 6.226523 5.782659 25 C 6.121225 6.705894 6.956781 7.135505 6.839544 26 C 7.173900 7.732709 8.093678 8.394720 8.132294 27 C 8.379959 8.837859 9.065741 9.362267 9.189583 28 C 8.676000 9.047801 9.053162 9.244829 9.144804 29 C 7.835489 8.194341 8.058008 8.123281 8.022561 30 C 6.531752 6.990812 6.951245 6.992635 6.791902 31 C 10.036787 10.337414 10.259343 10.453231 10.421471 32 H 5.687577 6.360014 7.060100 6.670635 5.822023 33 H 5.510811 6.107999 5.998435 4.906463 3.911535 34 H 1.081342 2.107539 3.396082 3.843924 3.427142 35 H 3.305243 2.186170 1.088390 2.159199 3.324191 36 H 3.479324 4.391360 4.388052 3.711119 2.720454 37 H 5.619655 6.443322 7.270302 7.651895 7.172026 38 H 7.210864 7.831762 8.375067 8.754562 8.441062 39 H 9.229886 9.681193 9.979949 10.342332 10.178101 40 H 8.337613 8.617698 8.304323 8.276567 8.242160 41 H 5.999838 6.446878 6.264103 6.158196 5.942515 42 H 4.300113 5.231668 5.249870 4.237862 2.939472 43 H 4.683442 5.875079 6.284204 5.526974 4.200819 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306960 5.213025 4.269805 2.795349 29 C 6.475924 5.511396 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623452 5.703780 4.229335 32 H 6.339472 7.346272 9.049096 9.481730 10.915902 33 H 5.014350 6.460985 8.788454 8.611989 9.788718 34 H 2.959980 3.087629 4.335746 4.719743 6.058489 35 H 4.902239 5.340589 6.806846 6.389223 7.097619 36 H 1.084787 2.123879 4.473734 3.903872 4.933686 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929259 6.142959 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761020 4.149894 6.478417 6.206920 7.348788 43 H 3.054084 4.067480 6.032206 6.075735 7.344317 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433987 2.453197 3.718581 32 H 11.929675 13.252099 13.650152 12.783014 11.407889 33 H 11.075726 12.195931 12.177813 11.026684 9.779152 34 H 6.969121 8.247114 8.713351 8.012052 6.689558 35 H 8.171690 9.030433 8.948876 7.984188 7.003329 36 H 6.264246 7.322205 7.297141 6.197576 4.909176 37 H 2.913293 4.249065 5.290680 5.314699 4.315547 38 H 1.083776 2.128878 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401634 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628216 9.735045 9.742247 8.635592 7.371079 43 H 8.468427 9.671517 9.894845 8.958976 7.647885 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464771 4.164851 0.000000 34 H 10.104896 5.615480 6.075222 0.000000 35 H 10.069716 8.092389 6.992901 4.187330 0.000000 36 H 8.611041 6.910827 4.891497 3.968927 5.151680 37 H 6.630390 9.733334 9.761084 5.043108 7.621810 38 H 4.579741 11.774684 11.296360 6.846410 8.506020 39 H 2.672691 14.056939 13.177966 9.017502 9.920867 40 H 2.673503 13.263412 11.200757 8.633033 8.174161 41 H 4.595034 10.788726 8.889292 6.303678 6.365021 42 H 11.044051 5.197642 2.576501 4.785609 6.232292 43 H 11.248740 4.794993 3.549561 4.771990 7.304085 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628216 2.245095 0.000000 39 H 8.326090 4.696559 2.451927 0.000000 40 H 6.506363 6.336503 4.950084 4.296198 0.000000 41 H 4.090013 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481377 8.878848 10.711918 8.882084 43 H 3.188517 6.905888 8.533022 10.555692 9.373343 41 42 43 41 H 0.000000 42 H 6.532797 0.000000 43 H 6.992944 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193394 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8031239864 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000028 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2740 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1184 247. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001060 0.000000228 -0.000000380 2 9 0.000000506 0.000001940 -0.000000392 3 9 0.000001487 -0.000000140 0.000000360 4 8 -0.000000476 -0.000000100 -0.000000279 5 1 -0.000000608 -0.000000135 -0.000000169 6 7 0.000000770 -0.000000469 0.000000305 7 7 -0.000000174 -0.000000158 0.000000041 8 7 0.000000212 -0.000000825 0.000000286 9 7 -0.000000206 -0.000000153 -0.000000126 10 7 -0.000000390 -0.000000145 0.000000035 11 6 0.000000117 -0.000000447 0.000000276 12 6 0.000000808 -0.000000650 0.000000626 13 6 0.000000272 -0.000000858 0.000000334 14 6 -0.000000170 -0.000000253 0.000000174 15 6 0.000000533 -0.000000051 -0.000000013 16 6 0.000000099 0.000000979 -0.000000252 17 6 0.000001031 0.000001239 -0.000000044 18 6 0.000001338 0.000001354 0.000000095 19 6 0.000001273 0.000000743 0.000000388 20 6 0.000001023 0.000000049 0.000000481 21 6 0.000000095 -0.000000173 0.000000144 22 6 -0.000000262 -0.000000134 -0.000000121 23 6 -0.000001218 0.000000088 -0.000000503 24 6 -0.000000668 -0.000000014 -0.000000274 25 6 -0.000000633 -0.000000038 -0.000000217 26 6 -0.000001165 0.000000093 -0.000000323 27 6 -0.000000989 0.000000262 -0.000000298 28 6 -0.000000493 -0.000000109 -0.000000128 29 6 -0.000000132 -0.000000369 0.000000203 30 6 -0.000000083 -0.000000132 0.000000106 31 6 -0.000000341 -0.000000297 -0.000000416 32 1 -0.000000064 -0.000000033 -0.000000048 33 1 0.000001210 -0.000000911 0.000000712 34 1 -0.000000152 0.000000981 -0.000000393 35 1 0.000001612 0.000001527 0.000000060 36 1 0.000000372 -0.000000612 0.000000367 37 1 -0.000001612 0.000000310 -0.000000638 38 1 -0.000001514 0.000000223 -0.000000628 39 1 -0.000001363 0.000000195 -0.000000578 40 1 0.000000381 -0.000000445 0.000000242 41 1 0.000000257 -0.000000354 0.000000171 42 1 0.000000579 -0.000001032 0.000000527 43 1 -0.000000202 -0.000001173 0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000637 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 0.000000061 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 88 104 106 164 DE= 1.18D-11 DEPred=-1.59D-11 R=-7.44D-01 Trust test=-7.44D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00167 0.00245 0.00311 0.00475 0.00768 Eigenvalues --- 0.01122 0.01331 0.01564 0.01650 0.01832 Eigenvalues --- 0.01902 0.02001 0.02024 0.02054 0.02091 Eigenvalues --- 0.02120 0.02168 0.02174 0.02202 0.02219 Eigenvalues --- 0.02234 0.02249 0.02281 0.02330 0.02417 Eigenvalues --- 0.02498 0.02534 0.02592 0.02610 0.02755 Eigenvalues --- 0.03564 0.03612 0.03928 0.04929 0.05589 Eigenvalues --- 0.05743 0.05942 0.06518 0.06743 0.07533 Eigenvalues --- 0.07991 0.08590 0.09167 0.10028 0.11917 Eigenvalues --- 0.13095 0.13577 0.15272 0.15725 0.15879 Eigenvalues --- 0.15915 0.15967 0.16000 0.16021 0.16097 Eigenvalues --- 0.16396 0.17746 0.19604 0.20704 0.21170 Eigenvalues --- 0.21999 0.22288 0.22531 0.23025 0.23551 Eigenvalues --- 0.24036 0.24104 0.24412 0.24909 0.24978 Eigenvalues --- 0.25138 0.25912 0.26134 0.27079 0.28681 Eigenvalues --- 0.28884 0.29762 0.31128 0.31684 0.32400 Eigenvalues --- 0.33174 0.33926 0.34441 0.34804 0.35055 Eigenvalues --- 0.35278 0.35289 0.35381 0.35457 0.35475 Eigenvalues --- 0.35536 0.35612 0.35682 0.35886 0.35977 Eigenvalues --- 0.36073 0.36244 0.36628 0.39862 0.42334 Eigenvalues --- 0.42733 0.43340 0.45600 0.46300 0.46391 Eigenvalues --- 0.47153 0.48285 0.48770 0.49419 0.49685 Eigenvalues --- 0.50951 0.51740 0.51824 0.53251 0.54441 Eigenvalues --- 0.55162 0.56132 0.59278 0.59814 0.64756 Eigenvalues --- 0.66947 0.74096 1.19085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.68897200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66969928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95327 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79901 -0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73768 -0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54351 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28107 0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 -0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 -0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 -0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 -0.00000 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D41 2.45231 0.00000 0.00000 0.00001 0.00001 2.45232 D42 -0.07057 -0.00000 0.00000 -0.00000 -0.00000 -0.07057 D43 0.09847 0.00000 0.00000 -0.00000 -0.00000 0.09847 D44 2.66864 0.00000 0.00000 -0.00000 -0.00000 2.66864 D45 -2.35732 0.00000 0.00000 -0.00000 -0.00000 -2.35732 D46 0.21285 0.00000 0.00000 -0.00000 -0.00000 0.21285 D47 -2.86658 -0.00000 0.00000 -0.00002 -0.00002 -2.86660 D48 0.28902 -0.00000 0.00000 -0.00002 -0.00002 0.28901 D49 -0.27284 -0.00000 0.00000 -0.00001 -0.00001 -0.27285 D50 2.88276 0.00000 0.00000 -0.00001 -0.00001 2.88275 D51 2.30174 -0.00000 0.00000 -0.00002 -0.00002 2.30172 D52 -0.82584 -0.00000 0.00000 -0.00002 -0.00002 -0.82586 D53 0.05893 0.00000 0.00000 0.00003 0.00003 0.05896 D54 3.05691 0.00000 0.00000 0.00002 0.00002 3.05693 D55 -2.49216 0.00000 0.00000 0.00002 0.00002 -2.49214 D56 0.50582 0.00000 0.00000 0.00001 0.00001 0.50583 D57 1.22436 0.00000 0.00000 0.00003 0.00003 1.22439 D58 -2.06085 0.00000 0.00000 0.00002 0.00002 -2.06083 D59 -0.20590 0.00000 0.00000 0.00001 0.00001 -0.20589 D60 -2.56108 0.00000 0.00000 0.00001 0.00001 -2.56108 D61 2.31623 -0.00000 0.00000 -0.00000 -0.00000 2.31623 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02055 0.00000 0.00000 0.00000 0.00000 -0.02055 D66 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 D67 -2.83983 0.00000 0.00000 0.00000 0.00000 -2.83982 D68 0.48938 -0.00000 0.00000 0.00000 0.00000 0.48938 D69 0.49329 0.00000 0.00000 0.00000 0.00000 0.49329 D70 -2.46069 0.00000 0.00000 0.00000 0.00000 -2.46069 D71 -0.26551 0.00000 0.00000 0.00000 0.00000 -0.26550 D72 2.67514 0.00000 0.00000 -0.00000 -0.00000 2.67514 D73 2.74839 -0.00000 0.00000 -0.00001 -0.00001 2.74838 D74 -0.24434 -0.00000 0.00000 -0.00001 -0.00001 -0.24435 D75 -0.10658 0.00000 0.00000 0.00000 0.00000 -0.10658 D76 3.00917 0.00000 0.00000 0.00000 0.00000 3.00917 D77 1.22915 -0.00000 0.00000 -0.00000 -0.00000 1.22915 D78 -1.93828 -0.00000 0.00000 -0.00000 -0.00000 -1.93828 D79 -2.70129 0.00000 0.00000 0.00000 0.00000 -2.70129 D80 0.41447 0.00000 0.00000 -0.00000 -0.00000 0.41447 D81 0.00641 -0.00000 0.00000 0.00000 0.00000 0.00641 D82 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D83 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D84 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D85 -3.12574 0.00000 0.00000 0.00003 0.00003 -3.12571 D86 0.01591 0.00000 0.00000 0.00003 0.00003 0.01594 D87 0.01620 0.00000 0.00000 0.00003 0.00003 0.01623 D88 -3.12534 0.00000 0.00000 0.00003 0.00003 -3.12531 D89 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D90 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D91 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D92 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13982 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.675245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704798 5.287710 7.303585 2 9 0 -1.133235 7.890966 3.766145 3 9 0 3.822593 9.715661 3.919583 4 8 0 3.136767 5.682793 4.877089 5 1 0 3.383847 5.429995 3.961537 6 7 0 5.344239 7.383669 0.976039 7 7 0 4.519325 5.987257 2.532658 8 7 0 5.005886 7.108928 3.116842 9 7 0 2.010132 7.549707 8.469476 10 7 0 -0.422619 9.362526 15.450268 11 6 0 4.742445 6.202937 1.250428 12 6 0 5.487708 7.927064 2.170917 13 6 0 4.928925 7.269555 4.559360 14 6 0 3.522459 6.995625 5.054911 15 6 0 2.376018 8.048012 4.911733 16 6 0 1.037595 7.525821 4.551427 17 6 0 0.081572 8.356591 4.102357 18 6 0 0.274798 9.788482 4.207922 19 6 0 1.550891 10.215994 4.186964 20 6 0 2.585959 9.400616 4.372449 21 6 0 3.025143 7.624232 6.286463 22 6 0 2.275307 6.935005 7.356406 23 6 0 1.066978 5.490197 8.883086 24 6 0 1.322291 6.746503 9.352206 25 6 0 0.939914 7.292738 10.667429 26 6 0 0.257166 6.517380 11.611097 27 6 0 -0.095453 7.044543 12.840480 28 6 0 0.233004 8.368267 13.148859 29 6 0 0.915196 9.152634 12.215183 30 6 0 1.262833 8.615126 10.987750 31 6 0 -0.129876 8.918743 14.422283 32 1 0 4.461217 5.483679 0.494690 33 1 0 5.921477 8.890500 2.393952 34 1 0 0.833432 6.470126 4.665986 35 1 0 -0.580712 10.406729 4.473377 36 1 0 3.628624 8.430187 6.690206 37 1 0 0.550489 4.677664 9.371302 38 1 0 -0.004148 5.489121 11.389808 39 1 0 -0.624166 6.436047 13.564861 40 1 0 1.169516 10.178688 12.454611 41 1 0 1.791084 9.216220 10.258661 42 1 0 5.264836 8.271440 4.807236 43 1 0 5.590745 6.540319 5.033378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229231 0.000000 3 F 5.961818 5.283303 0.000000 4 O 2.845084 4.933877 4.201333 0.000000 5 H 3.742824 5.147678 4.308270 0.981423 0.000000 6 N 7.594499 7.071048 4.051918 4.794174 4.071017 7 N 5.583249 6.090733 4.038563 2.738709 1.908284 8 N 5.634078 6.222699 2.973152 2.936995 2.482607 9 N 2.563037 5.667322 5.355175 4.202370 5.167377 10 N 9.354062 11.797847 12.292406 11.747415 12.725758 11 C 6.834153 6.610741 4.506633 4.000178 3.129431 12 C 6.900788 6.810503 3.004916 4.229308 3.723964 13 C 4.674770 6.145334 2.759840 2.414663 2.475610 14 C 3.358184 4.913048 2.962709 1.379822 1.914649 15 C 3.713591 3.694848 2.420329 2.484793 2.961858 16 C 3.609525 2.337200 3.598727 2.812353 3.200837 17 C 4.722367 1.343727 3.984434 4.133233 4.414727 18 C 5.646678 2.403808 3.560238 5.049290 5.359412 19 C 5.833094 3.575945 2.341465 4.851926 5.129945 20 C 5.126792 4.059441 1.354107 3.792131 4.070788 21 C 2.870049 4.869831 3.257626 2.401662 3.216929 22 C 1.744090 5.042023 4.683791 2.908119 3.875442 23 C 1.715412 6.065288 7.077028 4.513217 5.439958 24 C 2.543862 6.208340 6.676886 4.944742 5.919672 25 C 3.990067 7.230737 7.727472 6.398916 7.376423 26 C 4.707695 8.084753 9.060942 7.371262 8.335125 27 C 6.081495 9.172622 10.102889 8.701563 9.672018 28 C 6.769286 9.493669 9.994006 9.168739 10.147322 29 C 6.299595 8.784880 8.808345 8.415628 9.384826 30 C 4.983984 7.643110 7.597535 7.032096 8.000714 31 C 8.199165 10.752504 11.250058 10.594955 11.573454 32 H 7.348286 6.913418 5.481551 4.582493 3.630790 33 H 7.407089 7.256098 2.722821 4.920362 4.568587 34 H 3.018992 2.587717 4.475008 2.443319 2.843016 35 H 6.279967 2.671053 4.491476 6.024799 6.383384 36 H 3.735305 5.613929 3.060461 3.328287 4.062845 37 H 2.445412 6.676678 8.112295 5.281768 6.153006 38 H 4.433767 8.072418 9.397439 7.233144 8.164633 39 H 6.778372 9.919213 11.115796 9.496809 10.454671 40 H 7.123290 9.275009 8.949856 9.027845 9.979262 41 H 4.916616 7.242976 6.675356 6.577027 7.518389 42 H 5.273355 6.493378 2.225706 3.351813 3.511002 43 H 4.671558 6.974384 3.801276 2.604186 2.692965 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631976 6.149758 0.000000 10 N 15.705917 14.236569 13.662385 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436850 12 C 1.320452 2.198062 1.340252 7.204706 14.605947 13 C 3.609113 2.433020 1.453472 4.887417 12.313872 14 C 4.484044 2.893494 2.443257 3.775367 11.367907 15 C 4.974070 3.807948 3.319596 3.611054 10.982761 16 C 5.599178 4.308718 4.240185 4.037016 11.148562 17 C 6.198073 5.269852 5.174627 4.841707 11.403561 18 C 6.475139 5.939009 5.545598 5.117063 11.272008 19 C 5.720279 5.424993 4.768229 5.065559 11.466698 20 C 4.817862 4.332870 3.561521 4.532446 11.479157 21 C 5.799714 4.359280 3.772980 2.408598 9.944046 22 C 7.094274 5.403923 5.045811 1.298885 8.870303 23 C 9.187033 7.245254 7.168323 2.302650 7.767993 24 C 9.313550 7.569922 7.251206 1.377489 6.861097 25 C 10.645628 8.982815 8.577720 2.458129 5.386656 26 C 11.820881 10.043162 9.749495 3.742776 4.826613 27 C 13.056425 11.343070 10.980754 4.877946 3.505863 28 C 13.239021 11.693822 11.180684 5.071967 2.591308 29 C 12.209177 10.805584 10.182843 4.218836 3.507076 30 C 10.881577 9.433929 8.844788 2.834656 4.828398 31 C 14.598763 13.098545 12.548486 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594970 16.203908 33 H 2.148074 3.227087 2.129525 7.349036 14.523696 34 H 5.898954 4.286031 4.496364 4.125125 11.235852 35 H 7.515006 7.022001 6.627651 5.553723 11.027578 36 H 6.057247 4.903720 4.051112 2.561360 9.696418 37 H 10.039071 8.014596 8.054805 3.345517 7.736194 38 H 11.859222 9.957865 9.806436 4.102643 5.627230 39 H 13.964178 12.180575 11.887445 5.843177 3.487070 40 H 12.529887 11.279826 10.551545 4.847626 3.489266 41 H 10.106939 8.806851 8.110562 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952373 12.116590 43 H 4.151385 2.776224 2.082903 5.064230 12.354635 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733860 4.148411 2.692117 1.562800 0.000000 16 C 5.135419 5.062740 3.899768 2.590203 1.481175 17 C 5.873283 5.756845 4.988720 3.820901 2.452508 18 C 6.446919 5.898194 5.303716 4.366319 2.817750 19 C 5.908797 4.980178 4.497921 3.874427 2.430282 20 C 4.962117 3.929154 3.172672 2.669601 1.471204 21 C 5.507346 4.805586 2.594816 1.469419 1.578238 22 C 6.626134 6.180049 3.870023 2.618385 2.688002 23 C 8.501442 8.398476 6.064269 4.790681 4.901800 24 C 8.810887 8.385424 6.021027 4.834206 4.745742 25 C 10.214050 9.657926 7.295290 6.185320 5.980040 26 C 11.294249 10.884061 8.492238 7.339921 7.191234 27 C 12.587409 12.074358 9.688755 8.585265 8.365414 28 C 12.907221 12.178743 9.850804 8.844018 8.517354 29 C 11.982253 11.103926 8.846900 7.919596 7.529580 30 C 10.617994 9.800997 7.521635 6.551891 6.203127 31 C 14.304296 13.514313 11.206630 10.236484 9.873614 32 H 1.080538 3.135850 4.464264 4.895188 5.516714 33 H 3.149724 1.079865 2.881252 4.052967 4.429366 34 H 5.197866 5.478169 4.174150 2.767360 2.220290 35 H 7.509678 6.948078 6.340769 5.367478 3.807618 36 H 5.982677 4.912566 2.752881 2.177942 2.208630 37 H 9.265396 9.315594 7.003099 5.730339 5.880439 38 H 11.218142 11.004182 8.611631 7.405231 7.360610 39 H 13.435033 13.015379 10.612757 9.482978 9.299256 40 H 12.413950 11.378531 9.215813 8.391889 7.930349 41 H 9.946792 8.985464 6.790993 5.916732 5.504225 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891548 3.182352 1.092924 2.117918 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070467 3.646717 2.647994 22 C 3.122323 4.173992 4.696522 4.618986 3.883264 23 C 4.786219 5.660619 6.399997 6.679887 6.159913 24 C 4.871947 5.629625 6.067498 6.226504 5.782660 25 C 6.121221 6.705871 6.956749 7.135485 6.839546 26 C 7.173908 7.732704 8.093665 8.394714 8.132303 27 C 8.379966 8.837851 9.065724 9.362259 9.189592 28 C 8.675996 9.047777 9.053127 9.244808 9.144807 29 C 7.835474 8.194300 8.057955 8.123247 8.022556 30 C 6.531735 6.990769 6.951190 6.992599 6.791896 31 C 10.036783 10.337389 10.259307 10.453210 10.421474 32 H 5.687588 6.360045 7.060136 6.670659 5.822028 33 H 5.510839 6.108043 5.998487 4.906511 3.911566 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391350 4.388035 3.711105 2.720456 37 H 5.619650 6.443304 7.270279 7.651880 7.172025 38 H 7.210883 7.831774 8.375070 8.754567 8.441077 39 H 9.229900 9.681195 9.979943 10.342331 10.178114 40 H 8.337591 8.617645 8.304256 8.276522 8.242150 41 H 5.999809 6.446819 6.264028 6.158144 5.942501 42 H 4.300111 5.231666 5.249864 4.237855 2.939466 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346271 9.049093 9.481729 10.915901 33 H 5.014362 6.460996 8.788463 8.611999 9.788730 34 H 2.959984 3.087633 4.335751 4.719749 6.058494 35 H 4.902219 5.340558 6.806812 6.389182 7.097572 36 H 1.084787 2.123879 4.473734 3.903871 4.933686 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453727 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478417 6.206920 7.348788 43 H 3.054081 4.067477 6.032203 6.075730 7.344311 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929673 13.252098 13.650151 12.783015 11.407889 33 H 11.075734 12.195940 12.177827 11.026701 9.779169 34 H 6.969138 8.247129 8.713357 8.012048 6.689552 35 H 8.171665 9.030403 8.948823 7.984112 7.003252 36 H 6.264243 7.322202 7.297141 6.197580 4.909180 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628211 9.735040 9.742247 8.635598 7.371086 43 H 8.468411 9.671502 9.894838 8.958978 7.647888 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464785 4.164851 0.000000 34 H 10.104901 5.615480 6.075241 0.000000 35 H 10.069662 8.092430 6.992955 4.187331 0.000000 36 H 8.611041 6.910828 4.891509 3.968931 5.151655 37 H 6.630389 9.733330 9.761092 5.043112 7.621776 38 H 4.579740 11.774682 11.296364 6.846437 8.506016 39 H 2.672691 14.056938 13.177973 9.017524 9.920851 40 H 2.673502 13.263413 11.200778 8.633022 8.174068 41 H 4.595033 10.788726 8.889313 6.303661 6.364922 42 H 11.044051 5.197641 2.576499 4.785607 6.232283 43 H 11.248732 4.794998 3.549549 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628210 2.245095 0.000000 39 H 8.326086 4.696558 2.451927 0.000000 40 H 6.506369 6.336502 4.950084 4.296198 0.000000 41 H 4.090021 4.788003 4.288779 4.949116 2.476871 42 H 2.499594 7.481377 8.878838 10.711910 8.882094 43 H 3.188511 6.905886 8.532998 10.555671 9.373351 41 42 43 41 H 0.000000 42 H 6.532810 0.000000 43 H 6.992958 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193392 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8031185897 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000028 0.000016 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3011. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2301 1638. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3011. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1768 1234. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001054 0.000000098 -0.000000407 2 9 0.000000580 0.000001948 -0.000000400 3 9 0.000001231 -0.000000334 0.000000656 4 8 -0.000000610 -0.000000169 -0.000000310 5 1 -0.000000524 -0.000000061 -0.000000062 6 7 0.000000605 -0.000000467 0.000000615 7 7 -0.000000120 -0.000000551 0.000000202 8 7 0.000000529 -0.000000473 0.000000464 9 7 -0.000000214 -0.000000164 0.000000038 10 7 -0.000000444 -0.000000058 0.000000192 11 6 0.000000292 -0.000000084 -0.000000159 12 6 0.000000636 -0.000000795 0.000000229 13 6 0.000000157 -0.000000771 0.000000199 14 6 0.000000048 -0.000000378 0.000000091 15 6 0.000000430 0.000000420 0.000000207 16 6 0.000000397 0.000000795 -0.000000103 17 6 0.000000460 0.000001075 -0.000000224 18 6 0.000001376 0.000001464 0.000000047 19 6 0.000001839 0.000000545 0.000000321 20 6 0.000001134 0.000000319 0.000000202 21 6 0.000000043 -0.000000225 0.000000123 22 6 -0.000000339 -0.000000175 -0.000000085 23 6 -0.000001166 0.000000215 -0.000000502 24 6 -0.000000710 0.000000012 -0.000000209 25 6 -0.000000617 -0.000000048 -0.000000206 26 6 -0.000001124 0.000000131 -0.000000494 27 6 -0.000001087 0.000000141 -0.000000349 28 6 -0.000000542 -0.000000055 0.000000023 29 6 0.000000003 -0.000000275 0.000000156 30 6 -0.000000049 -0.000000317 0.000000022 31 6 -0.000000307 -0.000000369 -0.000000544 32 1 -0.000000080 -0.000000026 0.000000032 33 1 0.000001144 -0.000001019 0.000000738 34 1 -0.000000220 0.000000906 -0.000000332 35 1 0.000001443 0.000001603 0.000000069 36 1 0.000000369 -0.000000603 0.000000340 37 1 -0.000001595 0.000000348 -0.000000665 38 1 -0.000001569 0.000000299 -0.000000642 39 1 -0.000001438 0.000000223 -0.000000589 40 1 0.000000435 -0.000000451 0.000000276 41 1 0.000000309 -0.000000376 0.000000210 42 1 0.000000595 -0.000001028 0.000000526 43 1 -0.000000247 -0.000001269 0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000643 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 0.000000088 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 88 104 106 165 DE= -1.96D-11 DEPred=-1.68D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00077 0.00252 0.00322 0.00462 0.00741 Eigenvalues --- 0.01119 0.01335 0.01556 0.01646 0.01832 Eigenvalues --- 0.01904 0.01999 0.02014 0.02053 0.02093 Eigenvalues --- 0.02120 0.02168 0.02173 0.02202 0.02218 Eigenvalues --- 0.02234 0.02240 0.02284 0.02322 0.02388 Eigenvalues --- 0.02482 0.02532 0.02593 0.02609 0.02743 Eigenvalues --- 0.03447 0.03702 0.03899 0.04885 0.05610 Eigenvalues --- 0.05710 0.05895 0.06422 0.06740 0.07563 Eigenvalues --- 0.08005 0.08583 0.09226 0.10001 0.11929 Eigenvalues --- 0.13055 0.13642 0.15271 0.15732 0.15866 Eigenvalues --- 0.15927 0.15969 0.16000 0.16020 0.16095 Eigenvalues --- 0.16357 0.17762 0.19631 0.20557 0.21233 Eigenvalues --- 0.21993 0.22298 0.22468 0.23024 0.23517 Eigenvalues --- 0.24042 0.24146 0.24412 0.24898 0.24968 Eigenvalues --- 0.25172 0.25912 0.26195 0.26910 0.28754 Eigenvalues --- 0.29076 0.29812 0.31163 0.31711 0.32409 Eigenvalues --- 0.33183 0.34113 0.34510 0.34791 0.35045 Eigenvalues --- 0.35278 0.35299 0.35397 0.35464 0.35488 Eigenvalues --- 0.35563 0.35612 0.35687 0.35883 0.35995 Eigenvalues --- 0.36073 0.36245 0.36713 0.40159 0.42359 Eigenvalues --- 0.42734 0.43264 0.45495 0.46287 0.46426 Eigenvalues --- 0.47155 0.48320 0.48753 0.49386 0.49662 Eigenvalues --- 0.51021 0.51733 0.51876 0.53724 0.54485 Eigenvalues --- 0.55409 0.56300 0.59306 0.59782 0.64712 Eigenvalues --- 0.67076 0.78266 1.21238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.95969831D-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: 0.12439 0.87561 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 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 0.00000 -0.00000 0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 0.00000 -0.00000 2.74666 R13 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0.00182 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13983 D93 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D99 3.13993 0.00000 0.00000 -0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.358297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704799 5.287712 7.303586 2 9 0 -1.133234 7.890946 3.766132 3 9 0 3.822587 9.715664 3.919586 4 8 0 3.136772 5.682795 4.877092 5 1 0 3.383857 5.429995 3.961541 6 7 0 5.344232 7.383675 0.976041 7 7 0 4.519335 5.987257 2.532663 8 7 0 5.005888 7.108933 3.116845 9 7 0 2.010131 7.549709 8.469477 10 7 0 -0.422609 9.362524 15.450273 11 6 0 4.742450 6.202938 1.250432 12 6 0 5.487699 7.927073 2.170917 13 6 0 4.928926 7.269562 4.559362 14 6 0 3.522460 6.995629 5.054912 15 6 0 2.376015 8.048011 4.911732 16 6 0 1.037595 7.525814 4.551424 17 6 0 0.081571 8.356578 4.102347 18 6 0 0.274790 9.788470 4.207907 19 6 0 1.550881 10.215988 4.186953 20 6 0 2.585951 9.400615 4.372446 21 6 0 3.025139 7.624235 6.286463 22 6 0 2.275306 6.935007 7.356407 23 6 0 1.066978 5.490198 8.883087 24 6 0 1.322291 6.746504 9.352207 25 6 0 0.939915 7.292739 10.667431 26 6 0 0.257140 6.517391 11.611087 27 6 0 -0.095477 7.044553 12.840471 28 6 0 0.233010 8.368267 13.148862 29 6 0 0.915227 9.152624 12.215198 30 6 0 1.262862 8.615117 10.987764 31 6 0 -0.129868 8.918742 14.422288 32 1 0 4.461226 5.483676 0.494696 33 1 0 5.921460 8.890513 2.393951 34 1 0 0.833435 6.470118 4.665986 35 1 0 -0.580724 10.406714 4.473356 36 1 0 3.628618 8.430194 6.690205 37 1 0 0.550492 4.677664 9.371305 38 1 0 -0.004199 5.489140 11.389788 39 1 0 -0.624210 6.436064 13.564843 40 1 0 1.169570 10.178671 12.454636 41 1 0 1.791133 9.216205 10.258684 42 1 0 5.264834 8.271448 4.807238 43 1 0 5.590747 6.540328 5.033381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229229 0.000000 3 F 5.961815 5.283304 0.000000 4 O 2.845086 4.933874 4.201332 0.000000 5 H 3.742826 5.147677 4.308271 0.981423 0.000000 6 N 7.594496 7.071032 4.051917 4.794171 4.071013 7 N 5.583251 6.090732 4.038568 2.738709 1.908283 8 N 5.634078 6.222695 2.973153 2.936994 2.482605 9 N 2.563037 5.667331 5.355171 4.202370 5.167378 10 N 9.354062 11.797868 12.292402 11.747415 12.725759 11 C 6.834152 6.610732 4.506637 4.000176 3.129429 12 C 6.900787 6.810490 3.004912 4.229306 3.723961 13 C 4.674772 6.145333 2.759839 2.414663 2.475608 14 C 3.358185 4.913047 2.962707 1.379821 1.914649 15 C 3.713589 3.694847 2.420329 2.484793 2.961860 16 C 3.609523 2.337200 3.598728 2.812352 3.200839 17 C 4.722366 1.343727 3.984435 4.133231 4.414727 18 C 5.646678 2.403808 3.560238 5.049288 5.359412 19 C 5.833095 3.575945 2.341464 4.851925 5.129945 20 C 5.126790 4.059441 1.354107 3.792131 4.070789 21 C 2.870049 4.869833 3.257622 2.401662 3.216929 22 C 1.744090 5.042027 4.683788 2.908119 3.875443 23 C 1.715412 6.065291 7.077025 4.513218 5.439960 24 C 2.543862 6.208348 6.676882 4.944742 5.919673 25 C 3.990067 7.230749 7.727469 6.398916 7.376424 26 C 4.707695 8.084746 9.060935 7.371263 8.335127 27 C 6.081495 9.172620 10.102883 8.701565 9.672019 28 C 6.769286 9.493687 9.994002 9.168739 10.147322 29 C 6.299595 8.784916 8.808344 8.415627 9.384825 30 C 4.983984 7.643145 7.597534 7.032095 8.000714 31 C 8.199164 10.752524 11.250055 10.594954 11.573454 32 H 7.348284 6.913410 5.481556 4.582491 3.630789 33 H 7.407086 7.256082 2.722812 4.920359 4.568583 34 H 3.018989 2.587717 4.475009 2.443318 2.843018 35 H 6.279968 2.671053 4.491476 6.024798 6.383384 36 H 3.735305 5.613931 3.060455 3.328287 4.062844 37 H 2.445412 6.676682 8.112292 5.281768 6.153007 38 H 4.433767 8.072392 9.397431 7.233146 8.164635 39 H 6.778372 9.919200 11.115789 9.496811 10.454672 40 H 7.123290 9.275057 8.949858 9.027844 9.979261 41 H 4.916616 7.243028 6.675359 6.577025 7.518388 42 H 5.273356 6.493378 2.225705 3.351813 3.511001 43 H 4.671560 6.974382 3.801274 2.604185 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203376 6.631977 6.149757 0.000000 10 N 15.705913 14.236569 13.662383 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835430 15.436849 12 C 1.320452 2.198062 1.340252 7.204702 14.605943 13 C 3.609113 2.433019 1.453472 4.887416 12.313869 14 C 4.484042 2.893496 2.443257 3.775367 11.367906 15 C 4.974065 3.807952 3.319596 3.611056 10.982764 16 C 5.599169 4.308720 4.240184 4.037021 11.148570 17 C 6.198059 5.269852 5.174624 4.841716 11.403577 18 C 6.475124 5.939009 5.545595 5.117073 11.272027 19 C 5.720268 5.424994 4.768227 5.065566 11.466710 20 C 4.817855 4.332873 3.561521 4.532447 11.479161 21 C 5.799711 4.359282 3.772981 2.408598 9.944045 22 C 7.094271 5.403924 5.045811 1.298885 8.870303 23 C 9.187030 7.245255 7.168323 2.302650 7.767993 24 C 9.313547 7.569923 7.251206 1.377489 6.861097 25 C 10.645624 8.982816 8.577719 2.458129 5.386656 26 C 11.820878 10.043164 9.749497 3.742776 4.826613 27 C 13.056422 11.343072 10.980755 4.877946 3.505863 28 C 13.239018 11.693822 11.180683 5.071967 2.591308 29 C 12.209173 10.805583 10.182839 4.218836 3.507075 30 C 10.881573 9.433928 8.844784 2.834656 4.828398 31 C 14.598759 13.098545 12.548484 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594969 16.203907 33 H 2.148074 3.227087 2.129524 7.349031 14.523690 34 H 5.898946 4.286033 4.496364 4.125127 11.235859 35 H 7.514990 7.022001 6.627648 5.553737 11.027604 36 H 6.057244 4.903720 4.051112 2.561359 9.696416 37 H 10.039068 8.014597 8.054805 3.345517 7.736194 38 H 11.859220 9.957868 9.806441 4.102644 5.627230 39 H 13.964176 12.180578 11.887448 5.843177 3.487070 40 H 12.529882 11.279824 10.551539 4.847626 3.489266 41 H 10.106935 8.806849 8.110555 2.454878 5.645766 42 H 3.933512 3.308623 2.067830 4.952372 12.116587 43 H 4.151387 2.776221 2.082903 5.064229 12.354630 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073181 3.612089 1.516165 0.000000 15 C 4.733859 4.148406 2.692118 1.562800 0.000000 16 C 5.135416 5.062731 3.899767 2.590203 1.481175 17 C 5.873276 5.756832 4.988719 3.820901 2.452507 18 C 6.446912 5.898181 5.303715 4.366319 2.817750 19 C 5.908793 4.980167 4.497921 3.874427 2.430283 20 C 4.962116 3.929147 3.172673 2.669600 1.471204 21 C 5.507345 4.805583 2.594816 1.469419 1.578238 22 C 6.626133 6.180046 3.870023 2.618385 2.688002 23 C 8.501441 8.398473 6.064270 4.790681 4.901800 24 C 8.810886 8.385422 6.021027 4.834206 4.745743 25 C 10.214049 9.657922 7.295289 6.185319 5.980041 26 C 11.294249 10.884060 8.492241 7.339922 7.191230 27 C 12.587408 12.074356 9.688757 8.585266 8.365411 28 C 12.907220 12.178739 9.850801 8.844017 8.517356 29 C 11.982252 11.103921 8.846893 7.919595 7.529587 30 C 10.617992 9.800992 7.521628 6.551889 6.203135 31 C 14.304295 13.514309 11.206627 10.236483 9.873616 32 H 1.080538 3.135850 4.464263 4.895187 5.516714 33 H 3.149724 1.079865 2.881252 4.052963 4.429358 34 H 5.197863 5.478162 4.174149 2.767360 2.220290 35 H 7.509670 6.948064 6.340769 5.367479 3.807619 36 H 5.982676 4.912563 2.752882 2.177941 2.208630 37 H 9.265394 9.315592 7.003099 5.730339 5.880438 38 H 11.218142 11.004182 8.611639 7.405233 7.360600 39 H 13.435032 13.015379 10.612762 9.482979 9.299250 40 H 12.413948 11.378524 9.215803 8.391887 7.930361 41 H 9.946790 8.985457 6.790981 5.916729 5.504240 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891547 3.182355 1.092924 2.117917 3.552803 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349249 1.330643 0.000000 21 C 2.640148 3.737819 4.070470 3.646719 2.647994 22 C 3.122325 4.173996 4.696527 4.618989 3.883264 23 C 4.786220 5.660622 6.400001 6.679889 6.159912 24 C 4.871950 5.629632 6.067507 6.226509 5.782660 25 C 6.121226 6.705881 6.956761 7.135493 6.839547 26 C 7.173902 7.732698 8.093661 8.394710 8.132298 27 C 8.379963 8.837849 9.065724 9.362258 9.189588 28 C 8.676003 9.047791 9.053143 9.244819 9.144810 29 C 7.835491 8.194329 8.057988 8.123270 8.022566 30 C 6.531753 6.990798 6.951223 6.992622 6.791907 31 C 10.036791 10.337404 10.259325 10.453222 10.421478 32 H 5.687585 6.360039 7.060130 6.670656 5.822029 33 H 5.510828 6.108028 5.998470 4.906495 3.911555 34 H 1.081342 2.107539 3.396083 3.843923 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391352 4.388038 3.711108 2.720455 37 H 5.619651 6.443307 7.270283 7.651882 7.172025 38 H 7.210866 7.831753 8.375051 8.754552 8.441066 39 H 9.229890 9.681185 9.979934 10.342324 10.178106 40 H 8.337615 8.617686 8.304302 8.276555 8.242166 41 H 5.999838 6.446863 6.264079 6.158181 5.942519 42 H 4.300112 5.231667 5.249866 4.237857 2.939468 43 H 4.683445 5.875084 6.284205 5.526973 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339472 7.346270 9.049092 9.481728 10.915901 33 H 5.014358 6.460991 8.788459 8.611995 9.788725 34 H 2.959983 3.087633 4.335750 4.719750 6.058497 35 H 4.902224 5.340566 6.806819 6.389194 7.097588 36 H 1.084787 2.123879 4.473734 3.903871 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453726 3.723103 4.037300 2.672252 2.142747 42 H 2.761019 4.149893 6.478417 6.206919 7.348786 43 H 3.054081 4.067476 6.032204 6.075729 7.344309 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929672 13.252096 13.650151 12.783015 11.407889 33 H 11.075732 12.195937 12.177821 11.026693 9.779161 34 H 6.969131 8.247125 8.713362 8.012062 6.689567 35 H 8.171662 9.030405 8.948846 7.984155 7.003295 36 H 6.264244 7.322203 7.297139 6.197575 4.909176 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628214 9.735042 9.742245 8.635591 7.371078 43 H 8.468418 9.671507 9.894834 8.958966 7.647876 31 32 33 34 35 31 C 0.000000 32 H 15.061728 0.000000 33 H 13.464779 4.164852 0.000000 34 H 10.104907 5.615479 6.075232 0.000000 35 H 10.069687 8.092423 6.992938 4.187331 0.000000 36 H 8.611039 6.910828 4.891505 3.968930 5.151661 37 H 6.630389 9.733328 9.761089 5.043111 7.621782 38 H 4.579740 11.774680 11.296364 6.846419 8.505995 39 H 2.672691 14.056936 13.177972 9.017513 9.920841 40 H 2.673502 13.263414 11.200768 8.633043 8.174128 41 H 4.595033 10.788727 8.889303 6.303685 6.364985 42 H 11.044048 5.197641 2.576500 4.785607 6.232286 43 H 11.248727 4.794997 3.549554 4.771993 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628214 2.245094 0.000000 39 H 8.326088 4.696558 2.451927 0.000000 40 H 6.506363 6.336503 4.950084 4.296197 0.000000 41 H 4.090013 4.788004 4.288778 4.949116 2.476871 42 H 2.499594 7.481377 8.878846 10.711915 8.882083 43 H 3.188512 6.905886 8.533013 10.555681 9.373333 41 42 43 41 H 0.000000 42 H 6.532796 0.000000 43 H 6.992937 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193391 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8030798507 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2467. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2332 22. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3332 3225. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001037 0.000000187 -0.000000412 2 9 0.000000558 0.000001932 -0.000000405 3 9 0.000001432 -0.000000234 0.000000545 4 8 -0.000000563 -0.000000084 -0.000000121 5 1 -0.000000538 -0.000000138 -0.000000222 6 7 0.000000761 -0.000000494 0.000000361 7 7 -0.000000119 -0.000000301 0.000000030 8 7 0.000000242 -0.000000759 0.000000289 9 7 -0.000000196 -0.000000179 -0.000000019 10 7 -0.000000351 -0.000000216 -0.000000140 11 6 0.000000171 -0.000000248 0.000000209 12 6 0.000000780 -0.000000714 0.000000481 13 6 0.000000124 -0.000000827 0.000000359 14 6 -0.000000046 -0.000000247 0.000000069 15 6 0.000000557 0.000000106 0.000000149 16 6 0.000000201 0.000000913 -0.000000207 17 6 0.000000799 0.000001372 -0.000000119 18 6 0.000001286 0.000001272 0.000000098 19 6 0.000001414 0.000000613 0.000000343 20 6 0.000001089 0.000000206 0.000000322 21 6 0.000000093 -0.000000283 0.000000049 22 6 -0.000000327 -0.000000147 -0.000000106 23 6 -0.000001188 0.000000138 -0.000000457 24 6 -0.000000722 0.000000004 -0.000000235 25 6 -0.000000620 -0.000000047 -0.000000226 26 6 -0.000001125 0.000000079 -0.000000384 27 6 -0.000001014 0.000000096 -0.000000380 28 6 -0.000000501 -0.000000100 -0.000000110 29 6 -0.000000047 -0.000000302 0.000000076 30 6 -0.000000084 -0.000000194 0.000000043 31 6 -0.000000439 -0.000000126 -0.000000042 32 1 -0.000000071 -0.000000003 -0.000000018 33 1 0.000001181 -0.000000946 0.000000700 34 1 -0.000000201 0.000000938 -0.000000349 35 1 0.000001607 0.000001541 0.000000067 36 1 0.000000378 -0.000000599 0.000000356 37 1 -0.000001612 0.000000335 -0.000000653 38 1 -0.000001507 0.000000259 -0.000000622 39 1 -0.000001387 0.000000187 -0.000000549 40 1 0.000000380 -0.000000414 0.000000253 41 1 0.000000252 -0.000000356 0.000000181 42 1 0.000000604 -0.000001007 0.000000505 43 1 -0.000000216 -0.000001213 0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000631 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 0.000000029 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 88 104 106 166 DE= -2.27D-11 DEPred=-4.36D-11 R= 5.22D-01 Trust test= 5.22D-01 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00185 0.00274 0.00338 0.00471 0.00766 Eigenvalues --- 0.01120 0.01320 0.01565 0.01650 0.01832 Eigenvalues --- 0.01897 0.02001 0.02024 0.02053 0.02094 Eigenvalues --- 0.02120 0.02168 0.02173 0.02202 0.02219 Eigenvalues --- 0.02234 0.02250 0.02284 0.02329 0.02414 Eigenvalues --- 0.02497 0.02534 0.02593 0.02610 0.02755 Eigenvalues --- 0.03494 0.03685 0.03923 0.04929 0.05615 Eigenvalues --- 0.05718 0.05939 0.06521 0.06743 0.07554 Eigenvalues --- 0.07997 0.08594 0.09196 0.10034 0.11913 Eigenvalues --- 0.13109 0.13698 0.15273 0.15725 0.15879 Eigenvalues --- 0.15918 0.15968 0.16000 0.16021 0.16097 Eigenvalues --- 0.16389 0.17698 0.19498 0.20701 0.21234 Eigenvalues --- 0.21998 0.22291 0.22500 0.22983 0.23532 Eigenvalues --- 0.24010 0.24085 0.24412 0.24909 0.24962 Eigenvalues --- 0.25026 0.25907 0.26086 0.27145 0.28610 Eigenvalues --- 0.28984 0.29750 0.31147 0.31724 0.32372 Eigenvalues --- 0.33176 0.34066 0.34479 0.34806 0.35058 Eigenvalues --- 0.35278 0.35305 0.35391 0.35466 0.35488 Eigenvalues --- 0.35542 0.35613 0.35681 0.35894 0.35988 Eigenvalues --- 0.36072 0.36264 0.36680 0.40119 0.42362 Eigenvalues --- 0.42734 0.43402 0.45660 0.46309 0.46435 Eigenvalues --- 0.47181 0.48299 0.48775 0.49404 0.49689 Eigenvalues --- 0.51009 0.51742 0.51772 0.53533 0.54493 Eigenvalues --- 0.55136 0.56155 0.59254 0.59847 0.64796 Eigenvalues --- 0.67025 0.74966 1.20895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.22580919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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)= 0.00000299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 -0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 -0.00000 0.00000 0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 0.00000 -0.00000 0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 -0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 -0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 -0.00000 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D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 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=-1.694856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704798 5.287711 7.303586 2 9 0 -1.133236 7.890950 3.766135 3 9 0 3.822587 9.715663 3.919587 4 8 0 3.136770 5.682794 4.877090 5 1 0 3.383855 5.429995 3.961540 6 7 0 5.344237 7.383675 0.976040 7 7 0 4.519334 5.987258 2.532661 8 7 0 5.005888 7.108933 3.116844 9 7 0 2.010132 7.549708 8.469477 10 7 0 -0.422612 9.362526 15.450271 11 6 0 4.742451 6.202938 1.250431 12 6 0 5.487702 7.927072 2.170917 13 6 0 4.928925 7.269561 4.559361 14 6 0 3.522459 6.995628 5.054911 15 6 0 2.376014 8.048010 4.911732 16 6 0 1.037594 7.525815 4.551425 17 6 0 0.081570 8.356580 4.102349 18 6 0 0.274790 9.788472 4.207911 19 6 0 1.550882 10.215988 4.186956 20 6 0 2.585952 9.400615 4.372447 21 6 0 3.025139 7.624234 6.286463 22 6 0 2.275306 6.935005 7.356406 23 6 0 1.066979 5.490197 8.883087 24 6 0 1.322292 6.746503 9.352207 25 6 0 0.939916 7.292739 10.667431 26 6 0 0.257144 6.517389 11.611089 27 6 0 -0.095473 7.044552 12.840473 28 6 0 0.233009 8.368268 13.148861 29 6 0 0.915223 9.152626 12.215195 30 6 0 1.262859 8.615118 10.987761 31 6 0 -0.129870 8.918743 14.422287 32 1 0 4.461228 5.483677 0.494693 33 1 0 5.921464 8.890511 2.393952 34 1 0 0.833433 6.470119 4.665985 35 1 0 -0.580723 10.406717 4.473362 36 1 0 3.628618 8.430192 6.690205 37 1 0 0.550492 4.677664 9.371305 38 1 0 -0.004192 5.489137 11.389791 39 1 0 -0.624204 6.436063 13.564846 40 1 0 1.169562 10.178674 12.454631 41 1 0 1.791127 9.216206 10.258680 42 1 0 5.264833 8.271446 4.807237 43 1 0 5.590745 6.540326 5.033380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229231 0.000000 3 F 5.961816 5.283304 0.000000 4 O 2.845086 4.933875 4.201332 0.000000 5 H 3.742827 5.147679 4.308271 0.981423 0.000000 6 N 7.594499 7.071039 4.051920 4.794173 4.071015 7 N 5.583252 6.090734 4.038568 2.738709 1.908284 8 N 5.634079 6.222697 2.973153 2.936995 2.482606 9 N 2.563037 5.667330 5.355171 4.202371 5.167378 10 N 9.354062 11.797863 12.292401 11.747416 12.725759 11 C 6.834155 6.610737 4.506637 4.000178 3.129431 12 C 6.900788 6.810495 3.004915 4.229307 3.723963 13 C 4.674772 6.145333 2.759839 2.414663 2.475608 14 C 3.358185 4.913048 2.962707 1.379822 1.914649 15 C 3.713590 3.694848 2.420329 2.484793 2.961860 16 C 3.609524 2.337200 3.598728 2.812353 3.200839 17 C 4.722367 1.343727 3.984435 4.133232 4.414728 18 C 5.646679 2.403808 3.560238 5.049289 5.359413 19 C 5.833095 3.575945 2.341465 4.851925 5.129946 20 C 5.126791 4.059441 1.354107 3.792131 4.070789 21 C 2.870049 4.869833 3.257622 2.401662 3.216929 22 C 1.744090 5.042027 4.683788 2.908120 3.875443 23 C 1.715412 6.065291 7.077025 4.513218 5.439960 24 C 2.543862 6.208348 6.676882 4.944743 5.919674 25 C 3.990067 7.230747 7.727468 6.398917 7.376424 26 C 4.707695 8.084747 9.060935 7.371264 8.335128 27 C 6.081495 9.172620 10.102883 8.701566 9.672020 28 C 6.769286 9.493683 9.994001 9.168740 10.147323 29 C 6.299595 8.784910 8.808343 8.415627 9.384826 30 C 4.983984 7.643140 7.597533 7.032096 8.000714 31 C 8.199164 10.752520 11.250053 10.594955 11.573455 32 H 7.348287 6.913415 5.481556 4.582493 3.630790 33 H 7.407088 7.256087 2.722816 4.920360 4.568584 34 H 3.018991 2.587717 4.475009 2.443319 2.843019 35 H 6.279968 2.671053 4.491476 6.024798 6.383385 36 H 3.735305 5.613931 3.060456 3.328287 4.062845 37 H 2.445412 6.676682 8.112292 5.281770 6.153008 38 H 4.433767 8.072396 9.397431 7.233147 8.164636 39 H 6.778372 9.919201 11.115788 9.496812 10.454673 40 H 7.123290 9.275049 8.949855 9.027844 9.979261 41 H 4.916615 7.243020 6.675357 6.577025 7.518388 42 H 5.273356 6.493378 2.225704 3.351813 3.511001 43 H 4.671559 6.974382 3.801274 2.604185 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631978 6.149757 0.000000 10 N 15.705915 14.236570 13.662384 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436850 12 C 1.320452 2.198062 1.340252 7.204704 14.605944 13 C 3.609113 2.433019 1.453472 4.887416 12.313869 14 C 4.484043 2.893496 2.443257 3.775367 11.367906 15 C 4.974068 3.807952 3.319597 3.611055 10.982762 16 C 5.599174 4.308721 4.240185 4.037021 11.148568 17 C 6.198065 5.269854 5.174626 4.841715 11.403573 18 C 6.475131 5.939010 5.545596 5.117071 11.272021 19 C 5.720273 5.424994 4.768228 5.065565 11.466706 20 C 4.817859 4.332873 3.561522 4.532447 11.479159 21 C 5.799713 4.359282 3.772981 2.408598 9.944045 22 C 7.094273 5.403925 5.045812 1.298885 8.870303 23 C 9.187033 7.245256 7.168324 2.302650 7.767993 24 C 9.313549 7.569924 7.251206 1.377489 6.861097 25 C 10.645626 8.982817 8.577720 2.458129 5.386656 26 C 11.820881 10.043165 9.749497 3.742776 4.826613 27 C 13.056424 11.343073 10.980755 4.877946 3.505862 28 C 13.239020 11.693823 11.180683 5.071967 2.591308 29 C 12.209175 10.805584 10.182839 4.218836 3.507075 30 C 10.881574 9.433929 8.844784 2.834656 4.828398 31 C 14.598760 13.098546 12.548484 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203909 33 H 2.148074 3.227087 2.129524 7.349033 14.523690 34 H 5.898951 4.286035 4.496365 4.125128 11.235857 35 H 7.514997 7.022002 6.627649 5.553734 11.027596 36 H 6.057246 4.903721 4.051112 2.561358 9.696415 37 H 10.039071 8.014599 8.054806 3.345516 7.736194 38 H 11.859222 9.957869 9.806441 4.102644 5.627230 39 H 13.964178 12.180579 11.887448 5.843177 3.487070 40 H 12.529883 11.279824 10.551539 4.847626 3.489266 41 H 10.106936 8.806849 8.110556 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116586 43 H 4.151386 2.776221 2.082903 5.064228 12.354631 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612090 1.516165 0.000000 15 C 4.733862 4.148409 2.692118 1.562800 0.000000 16 C 5.135420 5.062735 3.899767 2.590203 1.481175 17 C 5.873281 5.756837 4.988719 3.820901 2.452508 18 C 6.446917 5.898187 5.303715 4.366319 2.817750 19 C 5.908796 4.980171 4.497921 3.874427 2.430282 20 C 4.962118 3.929150 3.172672 2.669600 1.471204 21 C 5.507346 4.805585 2.594816 1.469419 1.578237 22 C 6.626135 6.180047 3.870023 2.618386 2.688002 23 C 8.501444 8.398475 6.064270 4.790682 4.901800 24 C 8.810888 8.385423 6.021027 4.834206 4.745742 25 C 10.214051 9.657924 7.295289 6.185320 5.980040 26 C 11.294251 10.884061 8.492241 7.339922 7.191230 27 C 12.587411 12.074358 9.688757 8.585266 8.365411 28 C 12.907222 12.178740 9.850802 8.844018 8.517355 29 C 11.982253 11.103921 8.846893 7.919595 7.529585 30 C 10.617994 9.800993 7.521628 6.551889 6.203133 31 C 14.304296 13.514310 11.206627 10.236483 9.873615 32 H 1.080538 3.135850 4.464263 4.895188 5.516716 33 H 3.149724 1.079865 2.881252 4.052964 4.429361 34 H 5.197867 5.478166 4.174150 2.767360 2.220290 35 H 7.509675 6.948069 6.340769 5.367478 3.807618 36 H 5.982677 4.912564 2.752881 2.177942 2.208629 37 H 9.265397 9.315594 7.003100 5.730340 5.880439 38 H 11.218144 11.004184 8.611638 7.405233 7.360602 39 H 13.435034 13.015380 10.612761 9.482980 9.299250 40 H 12.413949 11.378525 9.215803 8.391886 7.930358 41 H 9.946791 8.985457 6.790982 5.916729 5.504237 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891547 3.182354 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349249 1.330643 0.000000 21 C 2.640148 3.737818 4.070470 3.646718 2.647994 22 C 3.122325 4.173996 4.696526 4.618989 3.883264 23 C 4.786220 5.660622 6.400000 6.679889 6.159912 24 C 4.871950 5.629632 6.067505 6.226508 5.782660 25 C 6.121225 6.705880 6.956758 7.135490 6.839546 26 C 7.173903 7.732698 8.093660 8.394709 8.132298 27 C 8.379963 8.837849 9.065722 9.362256 9.189588 28 C 8.676001 9.047787 9.053139 9.244815 9.144808 29 C 7.835488 8.194324 8.057981 8.123264 8.022564 30 C 6.531750 6.990793 6.951217 6.992617 6.791904 31 C 10.036789 10.337400 10.259320 10.453217 10.421475 32 H 5.687589 6.360044 7.060135 6.670659 5.822030 33 H 5.510833 6.108034 5.998476 4.906501 3.911559 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391352 4.388037 3.711107 2.720455 37 H 5.619651 6.443307 7.270283 7.651882 7.172025 38 H 7.210869 7.831756 8.375053 8.754553 8.441067 39 H 9.229891 9.681185 9.979933 10.342323 10.178107 40 H 8.337611 8.617678 8.304292 8.276548 8.242162 41 H 5.999833 6.446856 6.264070 6.158174 5.942515 42 H 4.300112 5.231667 5.249866 4.237857 2.939468 43 H 4.683445 5.875084 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049095 9.481730 10.915903 33 H 5.014359 6.460993 8.788461 8.611996 9.788726 34 H 2.959984 3.087634 4.335751 4.719751 6.058497 35 H 4.902222 5.340564 6.806817 6.389191 7.097583 36 H 1.084787 2.123878 4.473734 3.903871 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402270 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478417 6.206919 7.348786 43 H 3.054080 4.067476 6.032203 6.075728 7.344309 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929674 13.252099 13.650153 12.783016 11.407891 33 H 11.075733 12.195938 12.177822 11.026694 9.779162 34 H 6.969132 8.247126 8.713361 8.012060 6.689565 35 H 8.171660 9.030402 8.948839 7.984145 7.003286 36 H 6.264244 7.322202 7.297139 6.197575 4.909176 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628214 9.735042 9.742245 8.635591 7.371078 43 H 8.468417 9.671506 9.894834 8.958967 7.647877 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464779 4.164851 0.000000 34 H 10.104906 5.615482 6.075236 0.000000 35 H 10.069679 8.092428 6.992944 4.187331 0.000000 36 H 8.611039 6.910829 4.891506 3.968930 5.151659 37 H 6.630389 9.733332 9.761090 5.043113 7.621780 38 H 4.579740 11.774683 11.296365 6.846423 8.505996 39 H 2.672691 14.056939 13.177973 9.017515 9.920839 40 H 2.673502 13.263415 11.200768 8.633039 8.174115 41 H 4.595033 10.788728 8.889303 6.303681 6.364973 42 H 11.044048 5.197641 2.576500 4.785608 6.232285 43 H 11.248727 4.794997 3.549553 4.771994 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628214 2.245095 0.000000 39 H 8.326087 4.696558 2.451927 0.000000 40 H 6.506363 6.336502 4.950084 4.296197 0.000000 41 H 4.090013 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481377 8.878845 10.711914 8.882083 43 H 3.188511 6.905886 8.533011 10.555680 9.373335 41 42 43 41 H 0.000000 42 H 6.532797 0.000000 43 H 6.992939 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029391379 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 319. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 912 274. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 475. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3285 2674. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 2 cycles NFock= 2 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 -0.000001045 0.000000189 -0.000000416 2 9 0.000000552 0.000001911 -0.000000399 3 9 0.000001398 -0.000000220 0.000000508 4 8 -0.000000576 -0.000000060 -0.000000160 5 1 -0.000000537 -0.000000109 -0.000000202 6 7 0.000000638 -0.000000451 0.000000374 7 7 -0.000000035 -0.000000372 0.000000037 8 7 0.000000268 -0.000000729 0.000000292 9 7 -0.000000220 -0.000000143 -0.000000062 10 7 -0.000000364 -0.000000176 -0.000000008 11 6 0.000000120 -0.000000307 0.000000210 12 6 0.000000806 -0.000000652 0.000000501 13 6 0.000000173 -0.000000850 0.000000373 14 6 -0.000000007 -0.000000300 0.000000127 15 6 0.000000477 0.000000145 0.000000100 16 6 0.000000230 0.000000876 -0.000000187 17 6 0.000000809 0.000001474 -0.000000131 18 6 0.000001287 0.000001120 0.000000079 19 6 0.000001426 0.000000762 0.000000293 20 6 0.000001089 0.000000134 0.000000424 21 6 0.000000123 -0.000000275 0.000000097 22 6 -0.000000336 -0.000000145 -0.000000094 23 6 -0.000001197 0.000000131 -0.000000478 24 6 -0.000000697 -0.000000023 -0.000000260 25 6 -0.000000638 -0.000000034 -0.000000231 26 6 -0.000001177 0.000000089 -0.000000354 27 6 -0.000001029 0.000000218 -0.000000371 28 6 -0.000000506 -0.000000081 -0.000000074 29 6 -0.000000060 -0.000000378 0.000000183 30 6 -0.000000057 -0.000000152 0.000000093 31 6 -0.000000369 -0.000000244 -0.000000338 32 1 -0.000000057 -0.000000017 -0.000000024 33 1 0.000001167 -0.000000931 0.000000696 34 1 -0.000000185 0.000000924 -0.000000340 35 1 0.000001600 0.000001564 0.000000037 36 1 0.000000389 -0.000000608 0.000000329 37 1 -0.000001603 0.000000322 -0.000000658 38 1 -0.000001548 0.000000259 -0.000000641 39 1 -0.000001409 0.000000196 -0.000000588 40 1 0.000000425 -0.000000445 0.000000255 41 1 0.000000292 -0.000000366 0.000000199 42 1 0.000000584 -0.000001039 0.000000518 43 1 -0.000000201 -0.000001204 0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000054 Search for a local minimum. Step number 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 88 104 106 167 DE= 1.41D-11 DEPred=-1.69D-12 R=-8.32D+00 Trust test=-8.32D+00 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00110 0.00260 0.00351 0.00460 0.00754 Eigenvalues --- 0.01133 0.01342 0.01561 0.01645 0.01832 Eigenvalues --- 0.01904 0.02001 0.02028 0.02054 0.02090 Eigenvalues --- 0.02120 0.02168 0.02174 0.02203 0.02219 Eigenvalues --- 0.02234 0.02243 0.02282 0.02323 0.02400 Eigenvalues --- 0.02484 0.02534 0.02595 0.02609 0.02750 Eigenvalues --- 0.03526 0.03726 0.03899 0.04897 0.05621 Eigenvalues --- 0.05682 0.05911 0.06460 0.06741 0.07570 Eigenvalues --- 0.08015 0.08582 0.09220 0.10004 0.11923 Eigenvalues --- 0.13088 0.13793 0.15266 0.15731 0.15858 Eigenvalues --- 0.15928 0.15972 0.16000 0.16022 0.16096 Eigenvalues --- 0.16385 0.17739 0.19555 0.20659 0.21269 Eigenvalues --- 0.21990 0.22293 0.22489 0.23032 0.23537 Eigenvalues --- 0.24041 0.24105 0.24414 0.24892 0.24949 Eigenvalues --- 0.25060 0.25918 0.26161 0.27036 0.28737 Eigenvalues --- 0.29111 0.29801 0.31159 0.31689 0.32385 Eigenvalues --- 0.33181 0.34105 0.34498 0.34784 0.35056 Eigenvalues --- 0.35259 0.35320 0.35393 0.35468 0.35498 Eigenvalues --- 0.35597 0.35626 0.35685 0.35906 0.36001 Eigenvalues --- 0.36076 0.36244 0.36757 0.40308 0.42415 Eigenvalues --- 0.42735 0.43313 0.45428 0.46287 0.46423 Eigenvalues --- 0.47148 0.48352 0.48748 0.49266 0.49688 Eigenvalues --- 0.51045 0.51735 0.51823 0.53641 0.54609 Eigenvalues --- 0.55326 0.56186 0.59315 0.59805 0.64720 Eigenvalues --- 0.67085 0.78530 1.22913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-7.53376653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22020 0.77980 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 -0.00000 0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 -0.00000 0.00000 0.00000 2.74666 R13 2.45454 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-0.00000 -0.00000 0.00182 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 -0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 -0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.413979D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704797 5.287712 7.303585 2 9 0 -1.133235 7.890948 3.766132 3 9 0 3.822586 9.715664 3.919586 4 8 0 3.136771 5.682795 4.877091 5 1 0 3.383857 5.429995 3.961541 6 7 0 5.344236 7.383674 0.976041 7 7 0 4.519336 5.987257 2.532662 8 7 0 5.005888 7.108933 3.116845 9 7 0 2.010131 7.549708 8.469477 10 7 0 -0.422607 9.362524 15.450274 11 6 0 4.742453 6.202937 1.250432 12 6 0 5.487701 7.927073 2.170917 13 6 0 4.928925 7.269563 4.559362 14 6 0 3.522459 6.995629 5.054912 15 6 0 2.376014 8.048010 4.911731 16 6 0 1.037594 7.525814 4.551423 17 6 0 0.081569 8.356578 4.102347 18 6 0 0.274789 9.788470 4.207909 19 6 0 1.550880 10.215988 4.186955 20 6 0 2.585950 9.400615 4.372447 21 6 0 3.025138 7.624235 6.286463 22 6 0 2.275305 6.935006 7.356406 23 6 0 1.066977 5.490198 8.883086 24 6 0 1.322290 6.746504 9.352207 25 6 0 0.939915 7.292739 10.667431 26 6 0 0.257141 6.517390 11.611088 27 6 0 -0.095475 7.044553 12.840472 28 6 0 0.233011 8.368267 13.148862 29 6 0 0.915227 9.152624 12.215197 30 6 0 1.262861 8.615118 10.987763 31 6 0 -0.129866 8.918742 14.422288 32 1 0 4.461231 5.483675 0.494695 33 1 0 5.921462 8.890512 2.393951 34 1 0 0.833434 6.470118 4.665983 35 1 0 -0.580725 10.406715 4.473360 36 1 0 3.628616 8.430193 6.690205 37 1 0 0.550490 4.677664 9.371304 38 1 0 -0.004198 5.489140 11.389789 39 1 0 -0.624208 6.436064 13.564844 40 1 0 1.169569 10.178671 12.454635 41 1 0 1.791131 9.216205 10.258682 42 1 0 5.264833 8.271448 4.807237 43 1 0 5.590746 6.540328 5.033382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229229 0.000000 3 F 5.961816 5.283304 0.000000 4 O 2.845086 4.933875 4.201332 0.000000 5 H 3.742827 5.147679 4.308272 0.981423 0.000000 6 N 7.594498 7.071038 4.051920 4.794172 4.071014 7 N 5.583252 6.090735 4.038569 2.738709 1.908284 8 N 5.634079 6.222697 2.973154 2.936994 2.482606 9 N 2.563037 5.667331 5.355171 4.202371 5.167378 10 N 9.354062 11.797868 12.292401 11.747416 12.725759 11 C 6.834154 6.610737 4.506638 4.000177 3.129430 12 C 6.900788 6.810493 3.004915 4.229306 3.723962 13 C 4.674772 6.145333 2.759839 2.414663 2.475608 14 C 3.358185 4.913048 2.962707 1.379821 1.914649 15 C 3.713589 3.694847 2.420329 2.484793 2.961861 16 C 3.609524 2.337200 3.598728 2.812353 3.200840 17 C 4.722366 1.343727 3.984435 4.133232 4.414728 18 C 5.646677 2.403808 3.560238 5.049289 5.359414 19 C 5.833093 3.575945 2.341465 4.851925 5.129947 20 C 5.126790 4.059440 1.354107 3.792131 4.070789 21 C 2.870049 4.869833 3.257622 2.401662 3.216929 22 C 1.744090 5.042027 4.683788 2.908120 3.875443 23 C 1.715412 6.065291 7.077025 4.513218 5.439960 24 C 2.543862 6.208348 6.676882 4.944743 5.919674 25 C 3.990067 7.230749 7.727468 6.398917 7.376424 26 C 4.707695 8.084747 9.060935 7.371264 8.335128 27 C 6.081495 9.172621 10.102883 8.701565 9.672020 28 C 6.769286 9.493687 9.994002 9.168740 10.147323 29 C 6.299595 8.784915 8.808343 8.415627 9.384826 30 C 4.983984 7.643144 7.597534 7.032095 8.000714 31 C 8.199164 10.752524 11.250054 10.594955 11.573454 32 H 7.348286 6.913415 5.481558 4.582492 3.630789 33 H 7.407088 7.256085 2.722815 4.920359 4.568584 34 H 3.018990 2.587717 4.475009 2.443319 2.843019 35 H 6.279966 2.671053 4.491476 6.024798 6.383385 36 H 3.735305 5.613931 3.060456 3.328287 4.062845 37 H 2.445412 6.676681 8.112292 5.281769 6.153008 38 H 4.433767 8.072394 9.397431 7.233147 8.164636 39 H 6.778372 9.919201 11.115788 9.496812 10.454673 40 H 7.123290 9.275056 8.949856 9.027844 9.979261 41 H 4.916615 7.243026 6.675358 6.577025 7.518388 42 H 5.273357 6.493378 2.225704 3.351813 3.511001 43 H 4.671560 6.974383 3.801274 2.604185 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203377 6.631978 6.149757 0.000000 10 N 15.705914 14.236569 13.662383 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436850 12 C 1.320452 2.198062 1.340252 7.204703 14.605943 13 C 3.609113 2.433019 1.453472 4.887416 12.313868 14 C 4.484043 2.893496 2.443257 3.775367 11.367906 15 C 4.974067 3.807953 3.319597 3.611056 10.982764 16 C 5.599172 4.308722 4.240185 4.037022 11.148571 17 C 6.198064 5.269855 5.174626 4.841716 11.403577 18 C 6.475131 5.939012 5.545597 5.117072 11.272025 19 C 5.720273 5.424996 4.768229 5.065565 11.466708 20 C 4.817859 4.332874 3.561522 4.532447 11.479160 21 C 5.799712 4.359282 3.772981 2.408598 9.944045 22 C 7.094272 5.403925 5.045812 1.298885 8.870303 23 C 9.187032 7.245256 7.168324 2.302650 7.767993 24 C 9.313549 7.569924 7.251206 1.377489 6.861097 25 C 10.645626 8.982817 8.577720 2.458129 5.386656 26 C 11.820880 10.043165 9.749497 3.742776 4.826613 27 C 13.056423 11.343073 10.980755 4.877947 3.505862 28 C 13.239019 11.693823 11.180682 5.071967 2.591308 29 C 12.209174 10.805583 10.182839 4.218836 3.507075 30 C 10.881574 9.433928 8.844784 2.834656 4.828398 31 C 14.598760 13.098545 12.548483 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203909 33 H 2.148074 3.227087 2.129524 7.349032 14.523690 34 H 5.898949 4.286034 4.496364 4.125129 11.235861 35 H 7.514997 7.022003 6.627650 5.553734 11.027600 36 H 6.057246 4.903721 4.051112 2.561358 9.696415 37 H 10.039070 8.014599 8.054806 3.345517 7.736194 38 H 11.859222 9.957869 9.806441 4.102644 5.627230 39 H 13.964177 12.180579 11.887448 5.843177 3.487070 40 H 12.529883 11.279824 10.551538 4.847626 3.489266 41 H 10.106936 8.806849 8.110555 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116585 43 H 4.151386 2.776221 2.082903 5.064227 12.354628 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612089 1.516165 0.000000 15 C 4.733861 4.148408 2.692118 1.562800 0.000000 16 C 5.135419 5.062734 3.899767 2.590203 1.481175 17 C 5.873281 5.756836 4.988719 3.820901 2.452508 18 C 6.446917 5.898186 5.303715 4.366319 2.817750 19 C 5.908797 4.980171 4.497921 3.874427 2.430283 20 C 4.962119 3.929150 3.172672 2.669600 1.471204 21 C 5.507346 4.805584 2.594816 1.469419 1.578237 22 C 6.626135 6.180047 3.870023 2.618386 2.688002 23 C 8.501443 8.398475 6.064270 4.790682 4.901800 24 C 8.810887 8.385423 6.021027 4.834206 4.745743 25 C 10.214050 9.657923 7.295289 6.185320 5.980041 26 C 11.294250 10.884061 8.492241 7.339922 7.191230 27 C 12.587410 12.074357 9.688757 8.585266 8.365412 28 C 12.907221 12.178740 9.850801 8.844017 8.517356 29 C 11.982253 11.103921 8.846892 7.919595 7.529587 30 C 10.617993 9.800992 7.521627 6.551889 6.203134 31 C 14.304296 13.514309 11.206626 10.236483 9.873616 32 H 1.080538 3.135850 4.464263 4.895188 5.516716 33 H 3.149724 1.079865 2.881252 4.052963 4.429360 34 H 5.197866 5.478164 4.174150 2.767360 2.220290 35 H 7.509676 6.948069 6.340769 5.367478 3.807618 36 H 5.982677 4.912564 2.752882 2.177942 2.208629 37 H 9.265396 9.315593 7.003100 5.730340 5.880438 38 H 11.218144 11.004184 8.611639 7.405233 7.360601 39 H 13.435034 13.015380 10.612761 9.482980 9.299250 40 H 12.413948 11.378524 9.215802 8.391886 7.930360 41 H 9.946791 8.985457 6.790980 5.916729 5.504239 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891547 3.182354 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349249 1.330643 0.000000 21 C 2.640148 3.737818 4.070469 3.646718 2.647993 22 C 3.122325 4.173996 4.696526 4.618988 3.883264 23 C 4.786220 5.660621 6.399999 6.679888 6.159912 24 C 4.871951 5.629632 6.067505 6.226508 5.782660 25 C 6.121227 6.705881 6.956758 7.135491 6.839547 26 C 7.173904 7.732698 8.093659 8.394708 8.132297 27 C 8.379964 8.837850 9.065722 9.362256 9.189588 28 C 8.676004 9.047790 9.053141 9.244816 9.144809 29 C 7.835491 8.194328 8.057985 8.123267 8.022565 30 C 6.531753 6.990797 6.951220 6.992619 6.791905 31 C 10.036792 10.337404 10.259323 10.453219 10.421477 32 H 5.687588 6.360044 7.060136 6.670660 5.822031 33 H 5.510831 6.108032 5.998474 4.906500 3.911558 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391352 4.388037 3.711106 2.720455 37 H 5.619651 6.443307 7.270282 7.651881 7.172024 38 H 7.210868 7.831754 8.375050 8.754551 8.441066 39 H 9.229892 9.681185 9.979932 10.342322 10.178106 40 H 8.337615 8.617684 8.304298 8.276552 8.242164 41 H 5.999837 6.446861 6.264075 6.158178 5.942517 42 H 4.300112 5.231667 5.249865 4.237857 2.939468 43 H 4.683445 5.875084 6.284205 5.526972 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049094 9.481729 10.915902 33 H 5.014359 6.460992 8.788460 8.611996 9.788726 34 H 2.959984 3.087635 4.335752 4.719752 6.058499 35 H 4.902222 5.340563 6.806816 6.389190 7.097584 36 H 1.084787 2.123878 4.473734 3.903870 4.933684 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402270 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761019 4.149893 6.478417 6.206919 7.348786 43 H 3.054080 4.067476 6.032204 6.075728 7.344308 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929674 13.252098 13.650152 12.783016 11.407890 33 H 11.075732 12.195938 12.177821 11.026693 9.779162 34 H 6.969133 8.247128 8.713364 8.012063 6.689569 35 H 8.171659 9.030402 8.948842 7.984150 7.003290 36 H 6.264244 7.322202 7.297138 6.197574 4.909175 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628214 9.735042 9.742244 8.635590 7.371077 43 H 8.468417 9.671505 9.894833 8.958964 7.647875 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464779 4.164851 0.000000 34 H 10.104909 5.615481 6.075234 0.000000 35 H 10.069683 8.092429 6.992942 4.187331 0.000000 36 H 8.611038 6.910829 4.891506 3.968931 5.151658 37 H 6.630389 9.733331 9.761090 5.043113 7.621779 38 H 4.579740 11.774682 11.296365 6.846422 8.505993 39 H 2.672691 14.056938 13.177972 9.017516 9.920839 40 H 2.673502 13.263415 11.200768 8.633044 8.174122 41 H 4.595033 10.788728 8.889303 6.303686 6.364979 42 H 11.044047 5.197641 2.576500 4.785607 6.232285 43 H 11.248725 4.794996 3.549553 4.771994 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628214 2.245095 0.000000 39 H 8.326087 4.696558 2.451927 0.000000 40 H 6.506361 6.336503 4.950084 4.296197 0.000000 41 H 4.090012 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481378 8.878846 10.711914 8.882082 43 H 3.188511 6.905886 8.533012 10.555679 9.373331 41 42 43 41 H 0.000000 42 H 6.532796 0.000000 43 H 6.992936 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193389 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029321876 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3301 2695. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2861 1859. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001050 0.000000159 -0.000000427 2 9 0.000000542 0.000001931 -0.000000397 3 9 0.000001304 -0.000000259 0.000000543 4 8 -0.000000580 -0.000000114 -0.000000169 5 1 -0.000000551 -0.000000092 -0.000000184 6 7 0.000000714 -0.000000492 0.000000420 7 7 -0.000000131 -0.000000326 0.000000077 8 7 0.000000267 -0.000000659 0.000000322 9 7 -0.000000236 -0.000000175 -0.000000026 10 7 -0.000000355 -0.000000212 -0.000000159 11 6 0.000000149 -0.000000257 0.000000099 12 6 0.000000804 -0.000000734 0.000000500 13 6 0.000000203 -0.000000837 0.000000328 14 6 -0.000000016 -0.000000306 0.000000086 15 6 0.000000472 0.000000197 0.000000122 16 6 0.000000297 0.000000845 -0.000000162 17 6 0.000000697 0.000001313 -0.000000155 18 6 0.000001306 0.000001261 0.000000071 19 6 0.000001573 0.000000670 0.000000328 20 6 0.000001152 0.000000235 0.000000317 21 6 0.000000106 -0.000000256 0.000000117 22 6 -0.000000343 -0.000000134 -0.000000087 23 6 -0.000001181 0.000000179 -0.000000457 24 6 -0.000000695 -0.000000003 -0.000000225 25 6 -0.000000634 -0.000000051 -0.000000204 26 6 -0.000001065 0.000000110 -0.000000447 27 6 -0.000001044 -0.000000048 -0.000000436 28 6 -0.000000481 -0.000000133 -0.000000189 29 6 0.000000024 -0.000000221 -0.000000028 30 6 -0.000000102 -0.000000255 0.000000007 31 6 -0.000000491 -0.000000050 0.000000158 32 1 -0.000000064 -0.000000016 -0.000000019 33 1 0.000001174 -0.000000954 0.000000702 34 1 -0.000000193 0.000000928 -0.000000347 35 1 0.000001545 0.000001588 0.000000080 36 1 0.000000393 -0.000000612 0.000000333 37 1 -0.000001602 0.000000331 -0.000000664 38 1 -0.000001516 0.000000270 -0.000000607 39 1 -0.000001407 0.000000190 -0.000000527 40 1 0.000000387 -0.000000394 0.000000279 41 1 0.000000256 -0.000000356 0.000000211 42 1 0.000000577 -0.000001046 0.000000517 43 1 -0.000000205 -0.000001213 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001931 RMS 0.000000632 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 0.000000024 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 88 104 106 168 DE= -5.91D-11 DEPred=-3.41D-12 R= 1.73D+01 Trust test= 1.73D+01 RLast= 7.46D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00180 0.00272 0.00349 0.00466 0.00768 Eigenvalues --- 0.01125 0.01333 0.01566 0.01653 0.01832 Eigenvalues --- 0.01897 0.02000 0.02024 0.02053 0.02095 Eigenvalues --- 0.02120 0.02167 0.02173 0.02203 0.02219 Eigenvalues --- 0.02234 0.02248 0.02284 0.02328 0.02420 Eigenvalues --- 0.02495 0.02534 0.02594 0.02609 0.02749 Eigenvalues --- 0.03495 0.03704 0.03945 0.04924 0.05619 Eigenvalues --- 0.05694 0.05931 0.06507 0.06748 0.07561 Eigenvalues --- 0.07987 0.08591 0.09191 0.10027 0.11903 Eigenvalues --- 0.13126 0.13739 0.15274 0.15730 0.15870 Eigenvalues --- 0.15921 0.15971 0.16000 0.16022 0.16098 Eigenvalues --- 0.16393 0.17693 0.19463 0.20683 0.21227 Eigenvalues --- 0.21992 0.22281 0.22511 0.22946 0.23540 Eigenvalues --- 0.23983 0.24075 0.24413 0.24890 0.24924 Eigenvalues --- 0.25008 0.25907 0.26095 0.27130 0.28573 Eigenvalues --- 0.29029 0.29740 0.31147 0.31707 0.32372 Eigenvalues --- 0.33171 0.34076 0.34483 0.34804 0.35067 Eigenvalues --- 0.35257 0.35307 0.35393 0.35468 0.35495 Eigenvalues --- 0.35564 0.35612 0.35680 0.35892 0.35995 Eigenvalues --- 0.36076 0.36253 0.36698 0.40259 0.42384 Eigenvalues --- 0.42736 0.43439 0.45594 0.46329 0.46436 Eigenvalues --- 0.47172 0.48326 0.48771 0.49287 0.49691 Eigenvalues --- 0.51039 0.51742 0.51820 0.53465 0.54580 Eigenvalues --- 0.55081 0.56078 0.59285 0.59849 0.64784 Eigenvalues --- 0.67000 0.74840 1.21634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-7.27949154D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79573468D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28107 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 -0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 -0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 -0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 0.00000 0.00000 -0.00000 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2.10098 A63 2.07323 -0.00000 0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A66 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A67 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 0.00000 0.00000 0.00000 0.00000 2.09607 A70 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A71 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A72 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A73 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A74 2.07541 -0.00000 0.00000 0.00000 0.00000 2.07541 A75 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A76 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A77 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D2 3.12739 -0.00000 0.00000 -0.00000 -0.00000 3.12739 D3 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D4 3.13822 -0.00000 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0.00000 0.00000 2.45232 D42 -0.07057 0.00000 0.00000 0.00000 0.00000 -0.07057 D43 0.09847 0.00000 0.00000 -0.00000 -0.00000 0.09847 D44 2.66864 0.00000 0.00000 -0.00000 -0.00000 2.66864 D45 -2.35732 0.00000 0.00000 -0.00000 -0.00000 -2.35732 D46 0.21285 0.00000 0.00000 -0.00000 -0.00000 0.21285 D47 -2.86659 -0.00000 0.00000 0.00000 0.00000 -2.86659 D48 0.28901 -0.00000 0.00000 0.00000 0.00000 0.28901 D49 -0.27285 -0.00000 0.00000 0.00000 0.00000 -0.27285 D50 2.88276 0.00000 0.00000 0.00000 0.00000 2.88276 D51 2.30172 -0.00000 0.00000 0.00000 0.00000 2.30173 D52 -0.82586 0.00000 0.00000 0.00000 0.00000 -0.82586 D53 0.05896 0.00000 0.00000 -0.00000 -0.00000 0.05896 D54 3.05693 -0.00000 0.00000 -0.00000 -0.00000 3.05693 D55 -2.49214 0.00000 0.00000 -0.00000 -0.00000 -2.49214 D56 0.50583 0.00000 0.00000 -0.00000 -0.00000 0.50583 D57 1.22438 0.00000 0.00000 -0.00000 -0.00000 1.22438 D58 -2.06083 0.00000 0.00000 -0.00000 -0.00000 -2.06083 D59 -0.20589 0.00000 0.00000 0.00000 0.00000 -0.20589 D60 -2.56108 0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13520 0.00000 0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 0.00000 0.00000 -0.00000 -0.00000 -0.20196 D65 -0.02055 -0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 -0.00000 0.00000 -0.00000 -0.00000 -2.83982 D68 0.48938 0.00000 0.00000 0.00000 0.00000 0.48938 D69 0.49329 -0.00000 0.00000 0.00000 0.00000 0.49329 D70 -2.46069 0.00000 0.00000 0.00000 0.00000 -2.46069 D71 -0.26550 -0.00000 0.00000 -0.00000 -0.00000 -0.26551 D72 2.67514 -0.00000 0.00000 -0.00000 -0.00000 2.67514 D73 2.74838 0.00000 0.00000 0.00000 0.00000 2.74838 D74 -0.24435 0.00000 0.00000 0.00000 0.00000 -0.24435 D75 -0.10658 0.00000 0.00000 0.00001 0.00001 -0.10658 D76 3.00917 0.00000 0.00000 0.00001 0.00001 3.00918 D77 1.22915 0.00000 0.00000 0.00001 0.00001 1.22915 D78 -1.93829 0.00000 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3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.960745D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704804 5.287708 7.303588 2 9 0 -1.133235 7.890963 3.766143 3 9 0 3.822594 9.715661 3.919588 4 8 0 3.136766 5.682793 4.877088 5 1 0 3.383847 5.429996 3.961535 6 7 0 5.344236 7.383672 0.976039 7 7 0 4.519322 5.987259 2.532656 8 7 0 5.005885 7.108929 3.116841 9 7 0 2.010133 7.549706 8.469477 10 7 0 -0.422625 9.362529 15.450265 11 6 0 4.742442 6.202940 1.250426 12 6 0 5.487706 7.927066 2.170916 13 6 0 4.928925 7.269555 4.559359 14 6 0 3.522459 6.995625 5.054911 15 6 0 2.376018 8.048012 4.911735 16 6 0 1.037595 7.525821 4.551429 17 6 0 0.081573 8.356589 4.102356 18 6 0 0.274798 9.788480 4.207918 19 6 0 1.550891 10.215993 4.186962 20 6 0 2.585959 9.400616 4.372451 21 6 0 3.025143 7.624231 6.286464 22 6 0 2.275310 6.935003 7.356407 23 6 0 1.066984 5.490194 8.883089 24 6 0 1.322294 6.746501 9.352208 25 6 0 0.939916 7.292737 10.667430 26 6 0 0.257162 6.517382 11.611096 27 6 0 -0.095458 7.044545 12.840479 28 6 0 0.233003 8.368269 13.148858 29 6 0 0.915199 9.152633 12.215184 30 6 0 1.262838 8.615124 10.987752 31 6 0 -0.129880 8.918745 14.422282 32 1 0 4.461213 5.483683 0.494688 33 1 0 5.921476 8.890501 2.393953 34 1 0 0.833431 6.470126 4.665991 35 1 0 -0.580712 10.406728 4.473371 36 1 0 3.628626 8.430186 6.690207 37 1 0 0.550497 4.677661 9.371307 38 1 0 -0.004155 5.489124 11.389806 39 1 0 -0.624175 6.436051 13.564858 40 1 0 1.169522 10.178687 12.454613 41 1 0 1.791092 9.216217 10.258664 42 1 0 5.264838 8.271438 4.807237 43 1 0 5.590744 6.540316 5.033375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229237 0.000000 3 F 5.961817 5.283304 0.000000 4 O 2.845086 4.933875 4.201332 0.000000 5 H 3.742826 5.147676 4.308270 0.981423 0.000000 6 N 7.594499 7.071044 4.051919 4.794173 4.071016 7 N 5.583250 6.090729 4.038563 2.738708 1.908282 8 N 5.634077 6.222697 2.973152 2.936994 2.482606 9 N 2.563037 5.667324 5.355172 4.202371 5.167378 10 N 9.354062 11.797846 12.292401 11.747417 12.725760 11 C 6.834154 6.610736 4.506634 4.000177 3.129430 12 C 6.900788 6.810500 3.004916 4.229308 3.723963 13 C 4.674769 6.145333 2.759839 2.414663 2.475608 14 C 3.358184 4.913047 2.962707 1.379821 1.914649 15 C 3.713592 3.694848 2.420329 2.484793 2.961859 16 C 3.609529 2.337200 3.598728 2.812352 3.200838 17 C 4.722373 1.343727 3.984435 4.133231 4.414725 18 C 5.646685 2.403808 3.560238 5.049289 5.359411 19 C 5.833099 3.575945 2.341465 4.851925 5.129943 20 C 5.126794 4.059441 1.354107 3.792130 4.070787 21 C 2.870049 4.869833 3.257623 2.401662 3.216929 22 C 1.744090 5.042026 4.683789 2.908120 3.875443 23 C 1.715412 6.065293 7.077026 4.513218 5.439960 24 C 2.543862 6.208344 6.676883 4.944743 5.919674 25 C 3.990067 7.230739 7.727469 6.398917 7.376424 26 C 4.707695 8.084752 9.060938 7.371264 8.335127 27 C 6.081495 9.172620 10.102885 8.701565 9.672020 28 C 6.769286 9.493669 9.994002 9.168741 10.147323 29 C 6.299595 8.784884 8.808341 8.415629 9.384827 30 C 4.983984 7.643115 7.597531 7.032097 8.000715 31 C 8.199165 10.752504 11.250054 10.594956 11.573455 32 H 7.348287 6.913412 5.481552 4.582492 3.630789 33 H 7.407088 7.256096 2.722821 4.920361 4.568586 34 H 3.018994 2.587717 4.475010 2.443319 2.843018 35 H 6.279975 2.671053 4.491476 6.024798 6.383383 36 H 3.735304 5.613931 3.060457 3.328287 4.062845 37 H 2.445413 6.676685 8.112294 5.281769 6.153008 38 H 4.433767 8.072415 9.397435 7.233146 8.164635 39 H 6.778372 9.919209 11.115792 9.496811 10.454673 40 H 7.123290 9.275013 8.949852 9.027846 9.979262 41 H 4.916615 7.242984 6.675353 6.577027 7.518389 42 H 5.273353 6.493379 2.225706 3.351813 3.511002 43 H 4.671554 6.974382 3.801275 2.604184 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631976 6.149758 0.000000 10 N 15.705916 14.236570 13.662386 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436850 12 C 1.320452 2.198062 1.340252 7.204705 14.605947 13 C 3.609113 2.433019 1.453472 4.887417 12.313873 14 C 4.484044 2.893494 2.443257 3.775367 11.367907 15 C 4.974070 3.807949 3.319597 3.611053 10.982758 16 C 5.599177 4.308718 4.240185 4.037016 11.148559 17 C 6.198069 5.269849 5.174625 4.841709 11.403560 18 C 6.475133 5.939005 5.545595 5.117067 11.272010 19 C 5.720274 5.424989 4.768227 5.065562 11.466699 20 C 4.817860 4.332868 3.561521 4.532445 11.479155 21 C 5.799713 4.359280 3.772980 2.408598 9.944046 22 C 7.094274 5.403923 5.045811 1.298885 8.870303 23 C 9.187034 7.245254 7.168323 2.302650 7.767993 24 C 9.313550 7.569922 7.251206 1.377489 6.861097 25 C 10.645627 8.982816 8.577720 2.458129 5.386656 26 C 11.820881 10.043163 9.749495 3.742776 4.826613 27 C 13.056425 11.343071 10.980755 4.877947 3.505863 28 C 13.239021 11.693823 11.180684 5.071967 2.591308 29 C 12.209176 10.805584 10.182842 4.218836 3.507076 30 C 10.881576 9.433929 8.844787 2.834656 4.828398 31 C 14.598762 13.098545 12.548486 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594969 16.203908 33 H 2.148074 3.227087 2.129524 7.349036 14.523695 34 H 5.898956 4.286032 4.496366 4.125121 11.235847 35 H 7.514999 7.021997 6.627648 5.553729 11.027581 36 H 6.057246 4.903719 4.051111 2.561360 9.696418 37 H 10.039072 8.014597 8.054805 3.345516 7.736194 38 H 11.859222 9.957866 9.806438 4.102643 5.627230 39 H 13.964178 12.180577 11.887446 5.843177 3.487070 40 H 12.529885 11.279826 10.551544 4.847626 3.489266 41 H 10.106938 8.806850 8.110560 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952373 12.116591 43 H 4.151385 2.776223 2.082903 5.064231 12.354638 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733860 4.148412 2.692118 1.562800 0.000000 16 C 5.135419 5.062740 3.899768 2.590203 1.481175 17 C 5.873279 5.756842 4.988720 3.820901 2.452508 18 C 6.446914 5.898191 5.303716 4.366319 2.817750 19 C 5.908793 4.980175 4.497921 3.874427 2.430283 20 C 4.962115 3.929153 3.172672 2.669600 1.471204 21 C 5.507345 4.805586 2.594816 1.469419 1.578237 22 C 6.626134 6.180048 3.870023 2.618385 2.688001 23 C 8.501443 8.398475 6.064268 4.790681 4.901801 24 C 8.810887 8.385424 6.021027 4.834206 4.745741 25 C 10.214050 9.657925 7.295290 6.185320 5.980038 26 C 11.294250 10.884062 8.492239 7.339921 7.191232 27 C 12.587410 12.074358 9.688756 8.585266 8.365412 28 C 12.907221 12.178743 9.850804 8.844018 8.517351 29 C 11.982253 11.103925 8.846900 7.919596 7.529578 30 C 10.617993 9.800996 7.521634 6.551890 6.203125 31 C 14.304296 13.514313 11.206631 10.236484 9.873611 32 H 1.080538 3.135850 4.464264 4.895188 5.516714 33 H 3.149724 1.079865 2.881252 4.052966 4.429367 34 H 5.197868 5.478170 4.174150 2.767360 2.220290 35 H 7.509672 6.948073 6.340769 5.367478 3.807618 36 H 5.982677 4.912565 2.752881 2.177942 2.208630 37 H 9.265396 9.315594 7.003098 5.730339 5.880440 38 H 11.218143 11.004183 8.611633 7.405231 7.360607 39 H 13.435034 13.015380 10.612759 9.482979 9.299253 40 H 12.413949 11.378530 9.215812 8.391888 7.930348 41 H 9.946791 8.985462 6.790992 5.916731 5.504225 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891547 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349249 1.330643 0.000000 21 C 2.640147 3.737818 4.070470 3.646719 2.647994 22 C 3.122323 4.173996 4.696527 4.618989 3.883265 23 C 4.786221 5.660624 6.400003 6.679891 6.159914 24 C 4.871947 5.629629 6.067504 6.226508 5.782660 25 C 6.121220 6.705874 6.956753 7.135488 6.839545 26 C 7.173905 7.732703 8.093667 8.394715 8.132301 27 C 8.379962 8.837850 9.065725 9.362259 9.189590 28 C 8.675993 9.047777 9.053130 9.244809 9.144805 29 C 7.835473 8.194303 8.057960 8.123250 8.022556 30 C 6.531735 6.990773 6.951196 6.992603 6.791896 31 C 10.036780 10.337389 10.259309 10.453211 10.421472 32 H 5.687587 6.360040 7.060130 6.670654 5.822026 33 H 5.510840 6.108042 5.998484 4.906508 3.911566 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391352 4.388038 3.711108 2.720456 37 H 5.619653 6.443310 7.270287 7.651885 7.172027 38 H 7.210879 7.831771 8.375070 8.754566 8.441074 39 H 9.229895 9.681193 9.979943 10.342331 10.178111 40 H 8.337590 8.617649 8.304262 8.276527 8.242150 41 H 5.999810 6.446825 6.264037 6.158151 5.942502 42 H 4.300112 5.231668 5.249866 4.237857 2.939469 43 H 4.683445 5.875084 6.284205 5.526973 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346271 9.049094 9.481729 10.915901 33 H 5.014362 6.460995 8.788462 8.611999 9.788729 34 H 2.959982 3.087631 4.335750 4.719746 6.058490 35 H 4.902223 5.340565 6.806821 6.389189 7.097578 36 H 1.084787 2.123879 4.473734 3.903871 4.933686 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453726 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478415 6.206919 7.348787 43 H 3.054080 4.067476 6.032201 6.075729 7.344311 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929673 13.252098 13.650151 12.783014 11.407889 33 H 11.075734 12.195940 12.177826 11.026700 9.779168 34 H 6.969132 8.247123 8.713352 8.012044 6.689549 35 H 8.171668 9.030406 8.948828 7.984120 7.003262 36 H 6.264243 7.322202 7.297141 6.197579 4.909180 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628212 9.735041 9.742248 8.635598 7.371085 43 H 8.468413 9.671505 9.894840 8.958978 7.647888 31 32 33 34 35 31 C 0.000000 32 H 15.061728 0.000000 33 H 13.464784 4.164852 0.000000 34 H 10.104896 5.615482 6.075243 0.000000 35 H 10.069666 8.092422 6.992952 4.187331 0.000000 36 H 8.611042 6.910828 4.891508 3.968929 5.151660 37 H 6.630389 9.733331 9.761091 5.043112 7.621785 38 H 4.579740 11.774682 11.296364 6.846430 8.506017 39 H 2.672691 14.056938 13.177973 9.017517 9.920851 40 H 2.673503 13.263412 11.200776 8.633019 8.174078 41 H 4.595034 10.788725 8.889311 6.303660 6.364934 42 H 11.044052 5.197641 2.576500 4.785608 6.232286 43 H 11.248734 4.794997 3.549550 4.771994 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628211 2.245095 0.000000 39 H 8.326086 4.696558 2.451927 0.000000 40 H 6.506368 6.336502 4.950084 4.296198 0.000000 41 H 4.090020 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481376 8.878839 10.711911 8.882093 43 H 3.188512 6.905883 8.533001 10.555675 9.373351 41 42 43 41 H 0.000000 42 H 6.532808 0.000000 43 H 6.992956 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193392 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8030645417 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000007 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2684 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1768 1234. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001061 0.000000158 -0.000000428 2 9 0.000000455 0.000001895 -0.000000419 3 9 0.000001194 -0.000000356 0.000000611 4 8 -0.000000616 -0.000000138 -0.000000089 5 1 -0.000000533 -0.000000075 -0.000000153 6 7 0.000000691 -0.000000499 0.000000361 7 7 -0.000000075 -0.000000386 0.000000191 8 7 0.000000386 -0.000000598 0.000000237 9 7 -0.000000182 -0.000000189 0.000000020 10 7 -0.000000362 -0.000000183 -0.000000048 11 6 0.000000209 -0.000000160 0.000000016 12 6 0.000000688 -0.000000787 0.000000589 13 6 0.000000136 -0.000000840 0.000000238 14 6 0.000000048 -0.000000316 0.000000040 15 6 0.000000353 0.000000267 0.000000081 16 6 0.000000392 0.000000778 -0.000000135 17 6 0.000000757 0.000001311 -0.000000129 18 6 0.000001303 0.000001280 0.000000050 19 6 0.000001575 0.000000726 0.000000353 20 6 0.000001335 0.000000236 0.000000268 21 6 0.000000032 -0.000000295 0.000000201 22 6 -0.000000352 -0.000000138 -0.000000106 23 6 -0.000001194 0.000000183 -0.000000450 24 6 -0.000000710 0.000000006 -0.000000270 25 6 -0.000000649 -0.000000035 -0.000000208 26 6 -0.000001124 0.000000131 -0.000000398 27 6 -0.000001031 0.000000214 -0.000000380 28 6 -0.000000517 -0.000000091 -0.000000063 29 6 -0.000000065 -0.000000351 0.000000197 30 6 -0.000000089 -0.000000238 0.000000055 31 6 -0.000000360 -0.000000239 -0.000000334 32 1 -0.000000051 -0.000000020 -0.000000006 33 1 0.000001160 -0.000000966 0.000000678 34 1 -0.000000186 0.000000959 -0.000000374 35 1 0.000001521 0.000001610 0.000000086 36 1 0.000000399 -0.000000600 0.000000301 37 1 -0.000001603 0.000000317 -0.000000674 38 1 -0.000001550 0.000000259 -0.000000630 39 1 -0.000001415 0.000000204 -0.000000583 40 1 0.000000429 -0.000000445 0.000000265 41 1 0.000000300 -0.000000356 0.000000212 42 1 0.000000577 -0.000001025 0.000000512 43 1 -0.000000216 -0.000001208 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000058 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 88 104 106 169 DE= 4.64D-11 DEPred=-2.96D-12 R=-1.57D+01 Trust test=-1.57D+01 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00123 0.00262 0.00328 0.00460 0.00759 Eigenvalues --- 0.01125 0.01332 0.01560 0.01649 0.01832 Eigenvalues --- 0.01899 0.02001 0.02026 0.02053 0.02092 Eigenvalues --- 0.02120 0.02167 0.02173 0.02203 0.02219 Eigenvalues --- 0.02234 0.02241 0.02282 0.02326 0.02414 Eigenvalues --- 0.02489 0.02533 0.02595 0.02609 0.02745 Eigenvalues --- 0.03541 0.03731 0.03913 0.04900 0.05629 Eigenvalues --- 0.05682 0.05926 0.06476 0.06746 0.07568 Eigenvalues --- 0.08009 0.08584 0.09210 0.09994 0.11914 Eigenvalues --- 0.13097 0.13799 0.15269 0.15733 0.15856 Eigenvalues --- 0.15927 0.15973 0.16000 0.16022 0.16097 Eigenvalues --- 0.16386 0.17722 0.19512 0.20688 0.21275 Eigenvalues --- 0.21986 0.22286 0.22496 0.22996 0.23558 Eigenvalues --- 0.24019 0.24081 0.24413 0.24874 0.24932 Eigenvalues --- 0.25024 0.25912 0.26134 0.27074 0.28686 Eigenvalues --- 0.29077 0.29779 0.31166 0.31696 0.32379 Eigenvalues --- 0.33174 0.34114 0.34508 0.34786 0.35051 Eigenvalues --- 0.35245 0.35316 0.35395 0.35467 0.35499 Eigenvalues --- 0.35573 0.35615 0.35682 0.35905 0.35996 Eigenvalues --- 0.36076 0.36241 0.36757 0.40370 0.42406 Eigenvalues --- 0.42737 0.43373 0.45452 0.46313 0.46431 Eigenvalues --- 0.47145 0.48363 0.48727 0.49201 0.49695 Eigenvalues --- 0.51061 0.51737 0.51850 0.53602 0.54608 Eigenvalues --- 0.55204 0.56091 0.59310 0.59818 0.64716 Eigenvalues --- 0.67096 0.77167 1.23191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-7.26610219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16501 0.83499 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 0.00000 -0.00000 3.29585 R2 3.24166 0.00000 -0.00000 0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 0.00000 -0.00000 1.85462 R6 2.60748 0.00000 -0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 0.00000 2.74666 R13 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0.00182 -0.00000 -0.00000 0.00000 -0.00000 0.00182 D91 0.00068 0.00000 -0.00000 0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D93 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 -0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D107 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 -0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.636098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704803 5.287709 7.303587 2 9 0 -1.133237 7.890952 3.766143 3 9 0 3.822586 9.715662 3.919583 4 8 0 3.136770 5.682794 4.877089 5 1 0 3.383854 5.429995 3.961538 6 7 0 5.344238 7.383673 0.976039 7 7 0 4.519330 5.987259 2.532659 8 7 0 5.005887 7.108932 3.116842 9 7 0 2.010133 7.549708 8.469477 10 7 0 -0.422618 9.362528 15.450268 11 6 0 4.742449 6.202939 1.250429 12 6 0 5.487704 7.927070 2.170916 13 6 0 4.928925 7.269561 4.559360 14 6 0 3.522459 6.995627 5.054911 15 6 0 2.376015 8.048010 4.911733 16 6 0 1.037594 7.525816 4.551428 17 6 0 0.081569 8.356581 4.102355 18 6 0 0.274790 9.788473 4.207917 19 6 0 1.550882 10.215989 4.186959 20 6 0 2.585952 9.400615 4.372448 21 6 0 3.025141 7.624234 6.286463 22 6 0 2.275309 6.935005 7.356407 23 6 0 1.066983 5.490196 8.883088 24 6 0 1.322294 6.746503 9.352207 25 6 0 0.939916 7.292738 10.667430 26 6 0 0.257145 6.517389 11.611088 27 6 0 -0.095474 7.044552 12.840471 28 6 0 0.233006 8.368268 13.148859 29 6 0 0.915220 9.152627 12.215193 30 6 0 1.262857 8.615119 10.987760 31 6 0 -0.129874 8.918745 14.422284 32 1 0 4.461224 5.483679 0.494691 33 1 0 5.921469 8.890508 2.393951 34 1 0 0.833433 6.470120 4.665988 35 1 0 -0.580721 10.406718 4.473371 36 1 0 3.628621 8.430191 6.690205 37 1 0 0.550497 4.677662 9.371306 38 1 0 -0.004189 5.489137 11.389791 39 1 0 -0.624205 6.436062 13.564844 40 1 0 1.169558 10.178675 12.454629 41 1 0 1.791125 9.216207 10.258679 42 1 0 5.264834 8.271446 4.807235 43 1 0 5.590746 6.540325 5.033378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229231 0.000000 3 F 5.961817 5.283304 0.000000 4 O 2.845086 4.933876 4.201332 0.000000 5 H 3.742826 5.147679 4.308270 0.981423 0.000000 6 N 7.594499 7.071046 4.051919 4.794173 4.071016 7 N 5.583251 6.090735 4.038565 2.738709 1.908283 8 N 5.634079 6.222700 2.973152 2.936995 2.482606 9 N 2.563037 5.667325 5.355173 4.202371 5.167378 10 N 9.354062 11.797851 12.292403 11.747416 12.725760 11 C 6.834154 6.610741 4.506635 4.000178 3.129431 12 C 6.900789 6.810501 3.004915 4.229307 3.723963 13 C 4.674770 6.145334 2.759839 2.414663 2.475608 14 C 3.358185 4.913048 2.962707 1.379822 1.914649 15 C 3.713590 3.694848 2.420329 2.484793 2.961860 16 C 3.609525 2.337200 3.598728 2.812353 3.200839 17 C 4.722367 1.343727 3.984435 4.133232 4.414728 18 C 5.646679 2.403808 3.560238 5.049289 5.359413 19 C 5.833095 3.575945 2.341465 4.851925 5.129945 20 C 5.126792 4.059441 1.354107 3.792131 4.070788 21 C 2.870049 4.869832 3.257624 2.401662 3.216929 22 C 1.744090 5.042025 4.683789 2.908120 3.875443 23 C 1.715412 6.065289 7.077026 4.513218 5.439960 24 C 2.543862 6.208342 6.676884 4.944743 5.919674 25 C 3.990067 7.230740 7.727470 6.398917 7.376424 26 C 4.707695 8.084739 9.060937 7.371264 8.335128 27 C 6.081495 9.172611 10.102885 8.701566 9.672020 28 C 6.769286 9.493673 9.994004 9.168740 10.147323 29 C 6.299595 8.784899 8.808345 8.415628 9.384826 30 C 4.983984 7.643131 7.597535 7.032096 8.000715 31 C 8.199165 10.752508 11.250056 10.594955 11.573455 32 H 7.348287 6.913419 5.481553 4.582493 3.630790 33 H 7.407088 7.256095 2.722819 4.920361 4.568585 34 H 3.018991 2.587717 4.475009 2.443319 2.843019 35 H 6.279968 2.671053 4.491476 6.024798 6.383385 36 H 3.735305 5.613930 3.060459 3.328287 4.062845 37 H 2.445412 6.676680 8.112293 5.281769 6.153008 38 H 4.433767 8.072390 9.397433 7.233147 8.164635 39 H 6.778372 9.919192 11.115790 9.496812 10.454673 40 H 7.123290 9.275038 8.949858 9.027844 9.979261 41 H 4.916615 7.243012 6.675360 6.577026 7.518388 42 H 5.273355 6.493378 2.225706 3.351813 3.511002 43 H 4.671557 6.974383 3.801275 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631977 6.149758 0.000000 10 N 15.705916 14.236570 13.662385 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436851 12 C 1.320452 2.198062 1.340252 7.204705 14.605946 13 C 3.609113 2.433019 1.453472 4.887416 12.313871 14 C 4.484044 2.893495 2.443257 3.775367 11.367907 15 C 4.974070 3.807951 3.319597 3.611054 10.982760 16 C 5.599178 4.308721 4.240186 4.037018 11.148563 17 C 6.198071 5.269854 5.174627 4.841710 11.403564 18 C 6.475137 5.939010 5.545598 5.117067 11.272013 19 C 5.720277 5.424993 4.768229 5.065562 11.466701 20 C 4.817861 4.332871 3.561522 4.532446 11.479157 21 C 5.799714 4.359281 3.772981 2.408598 9.944045 22 C 7.094274 5.403924 5.045812 1.298885 8.870303 23 C 9.187034 7.245255 7.168324 2.302650 7.767993 24 C 9.313550 7.569923 7.251206 1.377489 6.861097 25 C 10.645627 8.982816 8.577720 2.458129 5.386656 26 C 11.820881 10.043164 9.749497 3.742776 4.826613 27 C 13.056425 11.343072 10.980756 4.877947 3.505863 28 C 13.239021 11.693823 11.180684 5.071967 2.591308 29 C 12.209176 10.805584 10.182840 4.218836 3.507076 30 C 10.881575 9.433928 8.844785 2.834656 4.828398 31 C 14.598762 13.098546 12.548485 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203909 33 H 2.148074 3.227087 2.129524 7.349035 14.523693 34 H 5.898955 4.286034 4.496366 4.125125 11.235852 35 H 7.515003 7.022002 6.627651 5.553728 11.027584 36 H 6.057246 4.903720 4.051112 2.561359 9.696417 37 H 10.039072 8.014598 8.054806 3.345516 7.736194 38 H 11.859223 9.957868 9.806441 4.102644 5.627230 39 H 13.964179 12.180579 11.887449 5.843177 3.487070 40 H 12.529885 11.279824 10.551540 4.847626 3.489266 41 H 10.106937 8.806849 8.110556 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116589 43 H 4.151385 2.776222 2.082903 5.064229 12.354634 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733862 4.148411 2.692118 1.562800 0.000000 16 C 5.135421 5.062739 3.899768 2.590203 1.481175 17 C 5.873284 5.756843 4.988720 3.820901 2.452508 18 C 6.446919 5.898192 5.303716 4.366319 2.817750 19 C 5.908797 4.980176 4.497921 3.874427 2.430282 20 C 4.962118 3.929153 3.172672 2.669600 1.471204 21 C 5.507346 4.805586 2.594816 1.469419 1.578237 22 C 6.626135 6.180048 3.870023 2.618386 2.688001 23 C 8.501443 8.398475 6.064269 4.790682 4.901800 24 C 8.810887 8.385424 6.021027 4.834206 4.745742 25 C 10.214051 9.657925 7.295290 6.185320 5.980039 26 C 11.294251 10.884062 8.492242 7.339922 7.191229 27 C 12.587410 12.074359 9.688758 8.585266 8.365410 28 C 12.907222 12.178742 9.850803 8.844018 8.517353 29 C 11.982253 11.103923 8.846895 7.919595 7.529584 30 C 10.617994 9.800994 7.521629 6.551889 6.203131 31 C 14.304297 13.514312 11.206629 10.236484 9.873613 32 H 1.080538 3.135850 4.464264 4.895188 5.516716 33 H 3.149724 1.079865 2.881252 4.052965 4.429365 34 H 5.197869 5.478169 4.174150 2.767360 2.220290 35 H 7.509678 6.948075 6.340769 5.367478 3.807618 36 H 5.982677 4.912565 2.752881 2.177942 2.208630 37 H 9.265397 9.315594 7.003099 5.730340 5.880439 38 H 11.218144 11.004184 8.611638 7.405233 7.360601 39 H 13.435034 13.015381 10.612762 9.482980 9.299249 40 H 12.413949 11.378527 9.215805 8.391887 7.930356 41 H 9.946791 8.985459 6.790983 5.916730 5.504235 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182353 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737818 4.070469 3.646718 2.647994 22 C 3.122324 4.173994 4.696525 4.618988 3.883265 23 C 4.786219 5.660620 6.399998 6.679888 6.159912 24 C 4.871947 5.629627 6.067501 6.226506 5.782659 25 C 6.121222 6.705874 6.956752 7.135487 6.839546 26 C 7.173899 7.732693 8.093655 8.394706 8.132297 27 C 8.379959 8.837842 9.065715 9.362252 9.189587 28 C 8.675997 9.047780 9.053131 9.244810 9.144807 29 C 7.835483 8.194316 8.057973 8.123259 8.022562 30 C 6.531746 6.990786 6.951209 6.992613 6.791903 31 C 10.036784 10.337392 10.259312 10.453213 10.421474 32 H 5.687590 6.360046 7.060136 6.670659 5.822030 33 H 5.510838 6.108040 5.998483 4.906507 3.911564 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391351 4.388036 3.711106 2.720456 37 H 5.619651 6.443306 7.270281 7.651881 7.172025 38 H 7.210866 7.831751 8.375048 8.754551 8.441066 39 H 9.229887 9.681179 9.979927 10.342319 10.178106 40 H 8.337606 8.617670 8.304283 8.276543 8.242160 41 H 5.999829 6.446849 6.264062 6.158170 5.942514 42 H 4.300112 5.231667 5.249866 4.237856 2.939468 43 H 4.683445 5.875084 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049095 9.481730 10.915902 33 H 5.014361 6.460994 8.788462 8.611998 9.788728 34 H 2.959983 3.087632 4.335750 4.719748 6.058494 35 H 4.902221 5.340562 6.806815 6.389185 7.097576 36 H 1.084787 2.123879 4.473734 3.903871 4.933686 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453726 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478416 6.206919 7.348787 43 H 3.054080 4.067475 6.032203 6.075729 7.344310 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929674 13.252098 13.650152 12.783016 11.407890 33 H 11.075734 12.195940 12.177824 11.026697 9.779165 34 H 6.969129 8.247121 8.713356 8.012055 6.689561 35 H 8.171653 9.030393 8.948828 7.984134 7.003276 36 H 6.264244 7.322203 7.297140 6.197576 4.909177 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628214 9.735043 9.742246 8.635593 7.371080 43 H 8.468418 9.671507 9.894836 8.958969 7.647879 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464782 4.164851 0.000000 34 H 10.104901 5.615483 6.075240 0.000000 35 H 10.069667 8.092430 6.992951 4.187331 0.000000 36 H 8.611040 6.910829 4.891507 3.968930 5.151658 37 H 6.630389 9.733331 9.761091 5.043111 7.621779 38 H 4.579740 11.774682 11.296367 6.846419 8.505990 39 H 2.672691 14.056938 13.177975 9.017511 9.920831 40 H 2.673503 13.263415 11.200772 8.633034 8.174103 41 H 4.595033 10.788727 8.889306 6.303677 6.364963 42 H 11.044050 5.197641 2.576500 4.785608 6.232284 43 H 11.248730 4.794997 3.549551 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628214 2.245094 0.000000 39 H 8.326088 4.696558 2.451927 0.000000 40 H 6.506364 6.336502 4.950084 4.296197 0.000000 41 H 4.090014 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481377 8.878845 10.711915 8.882085 43 H 3.188511 6.905885 8.533011 10.555681 9.373337 41 42 43 41 H 0.000000 42 H 6.532799 0.000000 43 H 6.992941 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193391 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8030181919 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000010 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1169 219. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001059 0.000000157 -0.000000404 2 9 0.000000584 0.000001941 -0.000000388 3 9 0.000001290 -0.000000288 0.000000570 4 8 -0.000000581 -0.000000127 -0.000000152 5 1 -0.000000540 -0.000000094 -0.000000181 6 7 0.000000715 -0.000000470 0.000000388 7 7 -0.000000123 -0.000000364 0.000000066 8 7 0.000000292 -0.000000709 0.000000271 9 7 -0.000000211 -0.000000176 -0.000000026 10 7 -0.000000367 -0.000000184 -0.000000070 11 6 0.000000162 -0.000000246 0.000000184 12 6 0.000000786 -0.000000698 0.000000480 13 6 0.000000172 -0.000000846 0.000000318 14 6 0.000000013 -0.000000307 0.000000087 15 6 0.000000504 0.000000283 0.000000094 16 6 0.000000273 0.000000851 -0.000000175 17 6 0.000000663 0.000001337 -0.000000162 18 6 0.000001340 0.000001242 0.000000073 19 6 0.000001583 0.000000630 0.000000355 20 6 0.000001110 0.000000245 0.000000297 21 6 0.000000078 -0.000000270 0.000000151 22 6 -0.000000335 -0.000000128 -0.000000100 23 6 -0.000001193 0.000000168 -0.000000458 24 6 -0.000000707 -0.000000019 -0.000000253 25 6 -0.000000641 -0.000000039 -0.000000204 26 6 -0.000001104 0.000000117 -0.000000411 27 6 -0.000001033 0.000000061 -0.000000396 28 6 -0.000000494 -0.000000117 -0.000000143 29 6 -0.000000024 -0.000000270 0.000000063 30 6 -0.000000096 -0.000000232 0.000000043 31 6 -0.000000421 -0.000000153 -0.000000101 32 1 -0.000000067 -0.000000017 -0.000000021 33 1 0.000001178 -0.000000947 0.000000699 34 1 -0.000000194 0.000000908 -0.000000352 35 1 0.000001544 0.000001588 0.000000070 36 1 0.000000388 -0.000000609 0.000000321 37 1 -0.000001599 0.000000328 -0.000000667 38 1 -0.000001513 0.000000259 -0.000000609 39 1 -0.000001387 0.000000196 -0.000000545 40 1 0.000000384 -0.000000418 0.000000267 41 1 0.000000257 -0.000000351 0.000000200 42 1 0.000000586 -0.000001022 0.000000519 43 1 -0.000000215 -0.000001208 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 RMS 0.000000631 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 0.000000013 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 88 104 106 170 DE= 9.55D-12 DEPred=-1.64D-11 R=-5.84D-01 Trust test=-5.84D-01 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00180 0.00270 0.00345 0.00467 0.00768 Eigenvalues --- 0.01128 0.01336 0.01565 0.01651 0.01832 Eigenvalues --- 0.01898 0.02001 0.02027 0.02054 0.02093 Eigenvalues --- 0.02120 0.02167 0.02173 0.02202 0.02219 Eigenvalues --- 0.02234 0.02246 0.02282 0.02327 0.02418 Eigenvalues --- 0.02495 0.02534 0.02595 0.02609 0.02754 Eigenvalues --- 0.03501 0.03709 0.03934 0.04920 0.05619 Eigenvalues --- 0.05693 0.05932 0.06507 0.06746 0.07563 Eigenvalues --- 0.07981 0.08589 0.09187 0.10010 0.11885 Eigenvalues --- 0.13120 0.13790 0.15273 0.15729 0.15863 Eigenvalues --- 0.15923 0.15972 0.16000 0.16022 0.16098 Eigenvalues --- 0.16392 0.17668 0.19456 0.20679 0.21200 Eigenvalues --- 0.21989 0.22280 0.22515 0.22934 0.23543 Eigenvalues --- 0.23960 0.24074 0.24413 0.24868 0.24921 Eigenvalues --- 0.25004 0.25909 0.26097 0.27133 0.28565 Eigenvalues --- 0.29049 0.29734 0.31154 0.31715 0.32366 Eigenvalues --- 0.33166 0.34089 0.34494 0.34798 0.35062 Eigenvalues --- 0.35249 0.35312 0.35393 0.35468 0.35495 Eigenvalues --- 0.35579 0.35612 0.35679 0.35897 0.35997 Eigenvalues --- 0.36075 0.36256 0.36721 0.40298 0.42400 Eigenvalues --- 0.42737 0.43460 0.45572 0.46320 0.46438 Eigenvalues --- 0.47170 0.48340 0.48759 0.49224 0.49687 Eigenvalues --- 0.51050 0.51742 0.51814 0.53437 0.54510 Eigenvalues --- 0.55017 0.56052 0.59250 0.59846 0.64773 Eigenvalues --- 0.67034 0.75454 1.22440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.03134233D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80397552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 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2.28106 -0.00000 0.00000 0.00000 0.00000 2.28106 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 -0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 -0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 -0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 0.00000 0.00000 -0.00000 -0.00000 -0.20196 D65 -0.02055 -0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 0.00000 0.00000 -0.00000 -0.00000 -2.83982 D68 0.48938 0.00000 0.00000 -0.00000 -0.00000 0.48938 D69 0.49329 -0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46069 -0.00000 0.00000 -0.00000 -0.00000 -2.46069 D71 -0.26551 -0.00000 0.00000 0.00000 0.00000 -0.26550 D72 2.67514 -0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74838 -0.00000 0.00000 -0.00000 -0.00000 2.74838 D74 -0.24435 -0.00000 0.00000 -0.00000 -0.00000 -0.24435 D75 -0.10658 0.00000 0.00000 0.00000 0.00000 -0.10658 D76 3.00917 -0.00000 0.00000 -0.00000 -0.00000 3.00917 D77 1.22915 0.00000 0.00000 0.00000 0.00000 1.22915 D78 -1.93828 -0.00000 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3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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=-8.158613D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704799 5.287710 7.303586 2 9 0 -1.133236 7.890960 3.766139 3 9 0 3.822590 9.715662 3.919584 4 8 0 3.136767 5.682795 4.877089 5 1 0 3.383851 5.429995 3.961538 6 7 0 5.344240 7.383670 0.976041 7 7 0 4.519328 5.987257 2.532660 8 7 0 5.005887 7.108930 3.116843 9 7 0 2.010131 7.549708 8.469476 10 7 0 -0.422615 9.362525 15.450270 11 6 0 4.742449 6.202937 1.250430 12 6 0 5.487707 7.927067 2.170917 13 6 0 4.928924 7.269558 4.559361 14 6 0 3.522458 6.995627 5.054911 15 6 0 2.376016 8.048012 4.911733 16 6 0 1.037593 7.525820 4.551426 17 6 0 0.081571 8.356587 4.102352 18 6 0 0.274794 9.788478 4.207915 19 6 0 1.550887 10.215992 4.186959 20 6 0 2.585955 9.400616 4.372448 21 6 0 3.025140 7.624234 6.286463 22 6 0 2.275306 6.935005 7.356406 23 6 0 1.066979 5.490196 8.883087 24 6 0 1.322291 6.746503 9.352207 25 6 0 0.939915 7.292738 10.667430 26 6 0 0.257157 6.517384 11.611094 27 6 0 -0.095461 7.044546 12.840478 28 6 0 0.233007 8.368267 13.148860 29 6 0 0.915207 9.152630 12.215188 30 6 0 1.262844 8.615123 10.987755 31 6 0 -0.129873 8.918743 14.422285 32 1 0 4.461222 5.483677 0.494692 33 1 0 5.921473 8.890503 2.393953 34 1 0 0.833431 6.470124 4.665986 35 1 0 -0.580716 10.406725 4.473368 36 1 0 3.628620 8.430190 6.690206 37 1 0 0.550492 4.677663 9.371305 38 1 0 -0.004166 5.489128 11.389801 39 1 0 -0.624181 6.436053 13.564855 40 1 0 1.169535 10.178682 12.454620 41 1 0 1.791101 9.216214 10.258669 42 1 0 5.264835 8.271442 4.807237 43 1 0 5.590743 6.540322 5.033380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229234 0.000000 3 F 5.961817 5.283304 0.000000 4 O 2.845086 4.933876 4.201332 0.000000 5 H 3.742826 5.147679 4.308270 0.981423 0.000000 6 N 7.594498 7.071045 4.051919 4.794173 4.071015 7 N 5.583250 6.090734 4.038565 2.738708 1.908283 8 N 5.634078 6.222699 2.973152 2.936994 2.482606 9 N 2.563037 5.667327 5.355174 4.202371 5.167378 10 N 9.354062 11.797856 12.292405 11.747416 12.725759 11 C 6.834153 6.610740 4.506635 4.000177 3.129430 12 C 6.900788 6.810501 3.004916 4.229307 3.723963 13 C 4.674770 6.145334 2.759840 2.414663 2.475608 14 C 3.358184 4.913048 2.962708 1.379822 1.914649 15 C 3.713591 3.694848 2.420329 2.484793 2.961860 16 C 3.609527 2.337200 3.598728 2.812353 3.200839 17 C 4.722369 1.343727 3.984434 4.133232 4.414728 18 C 5.646681 2.403808 3.560238 5.049289 5.359413 19 C 5.833096 3.575945 2.341465 4.851925 5.129945 20 C 5.126792 4.059441 1.354107 3.792130 4.070788 21 C 2.870049 4.869832 3.257624 2.401662 3.216929 22 C 1.744090 5.042026 4.683790 2.908120 3.875443 23 C 1.715412 6.065292 7.077027 4.513218 5.439960 24 C 2.543862 6.208345 6.676885 4.944743 5.919673 25 C 3.990067 7.230744 7.727471 6.398917 7.376424 26 C 4.707695 8.084753 9.060940 7.371263 8.335127 27 C 6.081495 9.172623 10.102888 8.701565 9.672020 28 C 6.769286 9.493677 9.994005 9.168740 10.147323 29 C 6.299595 8.784895 8.808345 8.415628 9.384826 30 C 4.983984 7.643124 7.597535 7.032096 8.000715 31 C 8.199165 10.752513 11.250057 10.594955 11.573455 32 H 7.348286 6.913417 5.481553 4.582492 3.630789 33 H 7.407088 7.256094 2.722820 4.920361 4.568585 34 H 3.018993 2.587717 4.475009 2.443319 2.843019 35 H 6.279970 2.671053 4.491476 6.024798 6.383385 36 H 3.735305 5.613930 3.060459 3.328287 4.062845 37 H 2.445413 6.676683 8.112294 5.281769 6.153008 38 H 4.433767 8.072412 9.397436 7.233145 8.164635 39 H 6.778372 9.919211 11.115794 9.496811 10.454673 40 H 7.123290 9.275027 8.949857 9.027845 9.979262 41 H 4.916615 7.242996 6.675358 6.577027 7.518389 42 H 5.273355 6.493379 2.225706 3.351813 3.511002 43 H 4.671556 6.974383 3.801275 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631977 6.149757 0.000000 10 N 15.705916 14.236569 13.662384 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436850 12 C 1.320452 2.198062 1.340252 7.204705 14.605946 13 C 3.609113 2.433019 1.453472 4.887416 12.313870 14 C 4.484044 2.893495 2.443257 3.775367 11.367907 15 C 4.974070 3.807951 3.319597 3.611055 10.982762 16 C 5.599177 4.308720 4.240186 4.037018 11.148565 17 C 6.198070 5.269853 5.174627 4.841712 11.403568 18 C 6.475136 5.939009 5.545598 5.117068 11.272017 19 C 5.720277 5.424993 4.768229 5.065563 11.466704 20 C 4.817861 4.332871 3.561522 4.532447 11.479159 21 C 5.799714 4.359281 3.772981 2.408598 9.944046 22 C 7.094273 5.403924 5.045811 1.298885 8.870303 23 C 9.187033 7.245254 7.168323 2.302650 7.767993 24 C 9.313550 7.569922 7.251206 1.377489 6.861097 25 C 10.645627 8.982816 8.577720 2.458129 5.386656 26 C 11.820881 10.043162 9.749495 3.742776 4.826613 27 C 13.056424 11.343071 10.980754 4.877947 3.505863 28 C 13.239021 11.693822 11.180683 5.071967 2.591308 29 C 12.209177 10.805584 10.182841 4.218836 3.507076 30 C 10.881576 9.433929 8.844786 2.834656 4.828398 31 C 14.598762 13.098545 12.548485 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203908 33 H 2.148074 3.227087 2.129524 7.349035 14.523694 34 H 5.898954 4.286034 4.496366 4.125125 11.235854 35 H 7.515003 7.022001 6.627650 5.553730 11.027590 36 H 6.057247 4.903720 4.051112 2.561359 9.696416 37 H 10.039071 8.014597 8.054805 3.345517 7.736194 38 H 11.859222 9.957866 9.806438 4.102643 5.627230 39 H 13.964178 12.180577 11.887446 5.843177 3.487070 40 H 12.529886 11.279825 10.551542 4.847626 3.489266 41 H 10.106938 8.806850 8.110559 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952373 12.116588 43 H 4.151385 2.776222 2.082903 5.064228 12.354632 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733861 4.148411 2.692118 1.562800 0.000000 16 C 5.135421 5.062739 3.899768 2.590203 1.481175 17 C 5.873283 5.756842 4.988720 3.820901 2.452508 18 C 6.446919 5.898192 5.303716 4.366319 2.817750 19 C 5.908797 4.980176 4.497921 3.874427 2.430282 20 C 4.962118 3.929153 3.172672 2.669600 1.471204 21 C 5.507346 4.805586 2.594816 1.469419 1.578237 22 C 6.626135 6.180048 3.870023 2.618385 2.688002 23 C 8.501442 8.398475 6.064268 4.790681 4.901801 24 C 8.810887 8.385424 6.021026 4.834206 4.745743 25 C 10.214050 9.657925 7.295289 6.185320 5.980040 26 C 11.294250 10.884061 8.492239 7.339921 7.191233 27 C 12.587410 12.074358 9.688755 8.585266 8.365413 28 C 12.907222 12.178742 9.850802 8.844018 8.517354 29 C 11.982253 11.103924 8.846897 7.919596 7.529582 30 C 10.617994 9.800996 7.521632 6.551890 6.203129 31 C 14.304296 13.514312 11.206628 10.236484 9.873615 32 H 1.080538 3.135850 4.464264 4.895188 5.516715 33 H 3.149724 1.079865 2.881252 4.052965 4.429365 34 H 5.197868 5.478169 4.174150 2.767360 2.220290 35 H 7.509677 6.948075 6.340769 5.367478 3.807618 36 H 5.982678 4.912566 2.752881 2.177942 2.208630 37 H 9.265396 9.315594 7.003098 5.730340 5.880440 38 H 11.218143 11.004183 8.611633 7.405232 7.360607 39 H 13.435033 13.015380 10.612758 9.482979 9.299254 40 H 12.413949 11.378529 9.215809 8.391888 7.930353 41 H 9.946792 8.985462 6.790988 5.916731 5.504230 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182353 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737818 4.070469 3.646717 2.647994 22 C 3.122324 4.173995 4.696525 4.618988 3.883265 23 C 4.786221 5.660623 6.400001 6.679890 6.159914 24 C 4.871949 5.629630 6.067504 6.226508 5.782661 25 C 6.121224 6.705877 6.956755 7.135489 6.839547 26 C 7.173907 7.732704 8.093666 8.394714 8.132302 27 C 8.379965 8.837852 9.065726 9.362260 9.189592 28 C 8.675999 9.047783 9.053135 9.244813 9.144809 29 C 7.835480 8.194312 8.057969 8.123256 8.022561 30 C 6.531742 6.990781 6.951204 6.992609 6.791901 31 C 10.036787 10.337396 10.259316 10.453216 10.421476 32 H 5.687589 6.360045 7.060136 6.670659 5.822029 33 H 5.510838 6.108041 5.998483 4.906508 3.911565 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391351 4.388036 3.711106 2.720456 37 H 5.619653 6.443309 7.270284 7.651883 7.172027 38 H 7.210878 7.831768 8.375066 8.754563 8.441074 39 H 9.229897 9.681193 9.979942 10.342330 10.178112 40 H 8.337600 8.617661 8.304274 8.276535 8.242156 41 H 5.999819 6.446836 6.264048 6.158159 5.942508 42 H 4.300112 5.231667 5.249866 4.237856 2.939468 43 H 4.683445 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346271 9.049094 9.481729 10.915902 33 H 5.014361 6.460995 8.788462 8.611998 9.788729 34 H 2.959983 3.087633 4.335751 4.719749 6.058495 35 H 4.902221 5.340563 6.806818 6.389189 7.097580 36 H 1.084787 2.123878 4.473734 3.903871 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453726 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478416 6.206919 7.348786 43 H 3.054080 4.067475 6.032201 6.075727 7.344308 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929673 13.252098 13.650152 12.783015 11.407890 33 H 11.075734 12.195940 12.177825 11.026699 9.779167 34 H 6.969135 8.247128 8.713358 8.012052 6.689557 35 H 8.171667 9.030407 8.948834 7.984130 7.003270 36 H 6.264243 7.322202 7.297140 6.197577 4.909178 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628212 9.735040 9.742246 8.635595 7.371082 43 H 8.468412 9.671502 9.894835 8.958972 7.647882 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464783 4.164852 0.000000 34 H 10.104903 5.615482 6.075241 0.000000 35 H 10.069673 8.092429 6.992951 4.187331 0.000000 36 H 8.611040 6.910829 4.891508 3.968930 5.151658 37 H 6.630389 9.733330 9.761091 5.043113 7.621782 38 H 4.579740 11.774682 11.296365 6.846431 8.506011 39 H 2.672691 14.056938 13.177973 9.017520 9.920850 40 H 2.673503 13.263414 11.200774 8.633029 8.174091 41 H 4.595033 10.788727 8.889310 6.303669 6.364946 42 H 11.044049 5.197641 2.576500 4.785608 6.232285 43 H 11.248728 4.794997 3.549551 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628211 2.245095 0.000000 39 H 8.326086 4.696558 2.451927 0.000000 40 H 6.506366 6.336502 4.950084 4.296197 0.000000 41 H 4.090017 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481376 8.878840 10.711911 8.882089 43 H 3.188511 6.905883 8.533002 10.555673 9.373343 41 42 43 41 H 0.000000 42 H 6.532804 0.000000 43 H 6.992949 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029354516 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000011 0.000009 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2515 810. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1768 1234. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 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 -0.000001059 0.000000115 -0.000000435 2 9 0.000000480 0.000001897 -0.000000407 3 9 0.000001277 -0.000000321 0.000000575 4 8 -0.000000586 -0.000000111 -0.000000123 5 1 -0.000000549 -0.000000068 -0.000000146 6 7 0.000000706 -0.000000487 0.000000366 7 7 -0.000000090 -0.000000354 0.000000156 8 7 0.000000366 -0.000000579 0.000000260 9 7 -0.000000226 -0.000000193 0.000000020 10 7 -0.000000350 -0.000000215 -0.000000145 11 6 0.000000168 -0.000000208 0.000000029 12 6 0.000000718 -0.000000801 0.000000589 13 6 0.000000130 -0.000000846 0.000000268 14 6 0.000000016 -0.000000323 0.000000064 15 6 0.000000387 0.000000211 0.000000094 16 6 0.000000350 0.000000819 -0.000000143 17 6 0.000000773 0.000001353 -0.000000144 18 6 0.000001288 0.000001235 0.000000082 19 6 0.000001470 0.000000788 0.000000300 20 6 0.000001296 0.000000183 0.000000336 21 6 0.000000074 -0.000000315 0.000000136 22 6 -0.000000363 -0.000000114 -0.000000075 23 6 -0.000001173 0.000000206 -0.000000461 24 6 -0.000000689 0.000000026 -0.000000252 25 6 -0.000000631 -0.000000038 -0.000000208 26 6 -0.000001088 0.000000123 -0.000000465 27 6 -0.000001073 0.000000032 -0.000000413 28 6 -0.000000490 -0.000000139 -0.000000173 29 6 0.000000031 -0.000000237 0.000000056 30 6 -0.000000090 -0.000000291 0.000000010 31 6 -0.000000466 -0.000000078 0.000000057 32 1 -0.000000053 -0.000000018 -0.000000009 33 1 0.000001167 -0.000000968 0.000000691 34 1 -0.000000183 0.000000959 -0.000000363 35 1 0.000001561 0.000001583 0.000000081 36 1 0.000000407 -0.000000600 0.000000311 37 1 -0.000001607 0.000000320 -0.000000674 38 1 -0.000001550 0.000000271 -0.000000621 39 1 -0.000001435 0.000000205 -0.000000553 40 1 0.000000421 -0.000000420 0.000000287 41 1 0.000000293 -0.000000358 0.000000222 42 1 0.000000578 -0.000001032 0.000000514 43 1 -0.000000207 -0.000001212 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000046 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 88 104 106 171 Trust test= 0.00D+00 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00127 0.00267 0.00316 0.00461 0.00762 Eigenvalues --- 0.01124 0.01336 0.01561 0.01650 0.01832 Eigenvalues --- 0.01899 0.02001 0.02027 0.02054 0.02093 Eigenvalues --- 0.02120 0.02167 0.02173 0.02203 0.02219 Eigenvalues --- 0.02234 0.02242 0.02283 0.02326 0.02416 Eigenvalues --- 0.02491 0.02533 0.02596 0.02609 0.02746 Eigenvalues --- 0.03528 0.03719 0.03928 0.04900 0.05627 Eigenvalues --- 0.05687 0.05929 0.06490 0.06747 0.07566 Eigenvalues --- 0.08002 0.08584 0.09202 0.09988 0.11898 Eigenvalues --- 0.13113 0.13837 0.15269 0.15733 0.15854 Eigenvalues --- 0.15930 0.15971 0.16000 0.16021 0.16099 Eigenvalues --- 0.16392 0.17703 0.19494 0.20690 0.21251 Eigenvalues --- 0.21984 0.22283 0.22508 0.22979 0.23555 Eigenvalues --- 0.23995 0.24075 0.24413 0.24856 0.24928 Eigenvalues --- 0.25016 0.25912 0.26132 0.27096 0.28655 Eigenvalues --- 0.29073 0.29768 0.31158 0.31709 0.32372 Eigenvalues --- 0.33169 0.34113 0.34507 0.34782 0.35055 Eigenvalues --- 0.35243 0.35318 0.35396 0.35467 0.35496 Eigenvalues --- 0.35583 0.35615 0.35682 0.35903 0.35996 Eigenvalues --- 0.36076 0.36239 0.36756 0.40301 0.42386 Eigenvalues --- 0.42737 0.43418 0.45444 0.46335 0.46428 Eigenvalues --- 0.47150 0.48336 0.48732 0.49152 0.49691 Eigenvalues --- 0.51065 0.51735 0.51855 0.53527 0.54499 Eigenvalues --- 0.55109 0.56063 0.59260 0.59818 0.64712 Eigenvalues --- 0.67129 0.77543 1.23510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-5.16205971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11750 0.88250 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 0.00000 3.29585 R2 3.24166 0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 -0.00000 2.53271 R12 2.74666 0.00000 -0.00000 0.00000 0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 -0.00000 0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 -0.00000 0.00000 -0.00000 2.86514 R19 2.05107 0.00000 -0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 -0.00000 0.00000 0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 -0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73769 0.00000 -0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 -0.00000 0.00000 0.00000 2.05676 R31 2.51455 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00182 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D93 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 -0.00000 0.00000 0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D99 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.637885D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704800 5.287711 7.303586 2 9 0 -1.133238 7.890953 3.766140 3 9 0 3.822586 9.715662 3.919581 4 8 0 3.136770 5.682795 4.877090 5 1 0 3.383854 5.429995 3.961539 6 7 0 5.344240 7.383671 0.976040 7 7 0 4.519332 5.987257 2.532661 8 7 0 5.005888 7.108932 3.116843 9 7 0 2.010132 7.549708 8.469476 10 7 0 -0.422613 9.362525 15.450271 11 6 0 4.742452 6.202937 1.250431 12 6 0 5.487705 7.927069 2.170917 13 6 0 4.928924 7.269561 4.559361 14 6 0 3.522458 6.995628 5.054911 15 6 0 2.376015 8.048011 4.911732 16 6 0 1.037593 7.525816 4.551425 17 6 0 0.081568 8.356582 4.102352 18 6 0 0.274790 9.788474 4.207915 19 6 0 1.550882 10.215989 4.186958 20 6 0 2.585952 9.400615 4.372446 21 6 0 3.025139 7.624235 6.286462 22 6 0 2.275307 6.935006 7.356406 23 6 0 1.066980 5.490197 8.883087 24 6 0 1.322292 6.746503 9.352207 25 6 0 0.939916 7.292739 10.667430 26 6 0 0.257146 6.517388 11.611089 27 6 0 -0.095471 7.044550 12.840473 28 6 0 0.233008 8.368267 13.148861 29 6 0 0.915220 9.152627 12.215194 30 6 0 1.262856 8.615119 10.987760 31 6 0 -0.129871 8.918743 14.422286 32 1 0 4.461228 5.483676 0.494693 33 1 0 5.921470 8.890507 2.393951 34 1 0 0.833432 6.470120 4.665986 35 1 0 -0.580722 10.406719 4.473369 36 1 0 3.628618 8.430192 6.690205 37 1 0 0.550494 4.677663 9.371305 38 1 0 -0.004187 5.489135 11.389792 39 1 0 -0.624200 6.436060 13.564847 40 1 0 1.169557 10.178675 12.454629 41 1 0 1.791122 9.216208 10.258678 42 1 0 5.264833 8.271447 4.807236 43 1 0 5.590745 6.540327 5.033380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229230 0.000000 3 F 5.961817 5.283303 0.000000 4 O 2.845086 4.933876 4.201332 0.000000 5 H 3.742826 5.147681 4.308270 0.981423 0.000000 6 N 7.594499 7.071047 4.051919 4.794173 4.071015 7 N 5.583251 6.090737 4.038565 2.738709 1.908283 8 N 5.634079 6.222701 2.973153 2.936994 2.482606 9 N 2.563037 5.667327 5.355174 4.202371 5.167378 10 N 9.354062 11.797857 12.292405 11.747416 12.725759 11 C 6.834154 6.610743 4.506635 4.000177 3.129430 12 C 6.900788 6.810501 3.004915 4.229307 3.723963 13 C 4.674771 6.145335 2.759840 2.414663 2.475608 14 C 3.358185 4.913048 2.962707 1.379822 1.914649 15 C 3.713590 3.694848 2.420329 2.484793 2.961860 16 C 3.609525 2.337200 3.598727 2.812353 3.200840 17 C 4.722367 1.343727 3.984434 4.133232 4.414729 18 C 5.646678 2.403808 3.560238 5.049289 5.359414 19 C 5.833094 3.575945 2.341465 4.851925 5.129946 20 C 5.126791 4.059441 1.354107 3.792131 4.070788 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744090 5.042025 4.683790 2.908120 3.875443 23 C 1.715412 6.065289 7.077027 4.513218 5.439960 24 C 2.543862 6.208344 6.676885 4.944743 5.919673 25 C 3.990067 7.230743 7.727472 6.398916 7.376424 26 C 4.707695 8.084744 9.060939 7.371264 8.335127 27 C 6.081495 9.172616 10.102887 8.701565 9.672020 28 C 6.769286 9.493677 9.994005 9.168740 10.147323 29 C 6.299595 8.784902 8.808347 8.415627 9.384826 30 C 4.983984 7.643133 7.597537 7.032096 8.000715 31 C 8.199165 10.752514 11.250058 10.594955 11.573455 32 H 7.348286 6.913421 5.481554 4.582492 3.630790 33 H 7.407088 7.256094 2.722818 4.920361 4.568585 34 H 3.018991 2.587717 4.475009 2.443319 2.843019 35 H 6.279967 2.671053 4.491476 6.024798 6.383386 36 H 3.735305 5.613930 3.060459 3.328287 4.062845 37 H 2.445412 6.676680 8.112294 5.281769 6.153008 38 H 4.433767 8.072395 9.397434 7.233146 8.164635 39 H 6.778372 9.919198 11.115792 9.496811 10.454673 40 H 7.123290 9.275041 8.949860 9.027844 9.979261 41 H 4.916615 7.243012 6.675361 6.577026 7.518388 42 H 5.273356 6.493378 2.225706 3.351813 3.511001 43 H 4.671557 6.974384 3.801275 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631977 6.149757 0.000000 10 N 15.705916 14.236570 13.662384 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436851 12 C 1.320452 2.198062 1.340252 7.204705 14.605946 13 C 3.609113 2.433019 1.453472 4.887416 12.313869 14 C 4.484044 2.893495 2.443257 3.775367 11.367907 15 C 4.974071 3.807952 3.319598 3.611055 10.982762 16 C 5.599178 4.308722 4.240187 4.037019 11.148566 17 C 6.198072 5.269856 5.174629 4.841712 11.403569 18 C 6.475138 5.939012 5.545599 5.117068 11.272017 19 C 5.720278 5.424995 4.768230 5.065563 11.466704 20 C 4.817862 4.332873 3.561523 4.532447 11.479160 21 C 5.799714 4.359281 3.772981 2.408598 9.944045 22 C 7.094274 5.403924 5.045812 1.298885 8.870303 23 C 9.187033 7.245255 7.168323 2.302650 7.767993 24 C 9.313550 7.569923 7.251206 1.377489 6.861097 25 C 10.645627 8.982816 8.577720 2.458129 5.386656 26 C 11.820881 10.043164 9.749497 3.742776 4.826613 27 C 13.056425 11.343072 10.980755 4.877947 3.505863 28 C 13.239021 11.693823 11.180683 5.071967 2.591308 29 C 12.209176 10.805584 10.182840 4.218836 3.507076 30 C 10.881576 9.433928 8.844785 2.834656 4.828398 31 C 14.598762 13.098545 12.548485 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203909 33 H 2.148074 3.227087 2.129524 7.349035 14.523693 34 H 5.898954 4.286034 4.496366 4.125127 11.235856 35 H 7.515005 7.022004 6.627652 5.553729 11.027589 36 H 6.057247 4.903720 4.051112 2.561359 9.696416 37 H 10.039071 8.014597 8.054805 3.345517 7.736194 38 H 11.859223 9.957868 9.806440 4.102644 5.627230 39 H 13.964179 12.180578 11.887448 5.843177 3.487070 40 H 12.529885 11.279825 10.551540 4.847626 3.489266 41 H 10.106938 8.806849 8.110557 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116587 43 H 4.151386 2.776222 2.082903 5.064227 12.354630 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733862 4.148411 2.692118 1.562800 0.000000 16 C 5.135422 5.062739 3.899768 2.590203 1.481175 17 C 5.873285 5.756843 4.988720 3.820901 2.452508 18 C 6.446921 5.898193 5.303716 4.366319 2.817750 19 C 5.908799 4.980176 4.497921 3.874426 2.430282 20 C 4.962119 3.929153 3.172672 2.669600 1.471204 21 C 5.507346 4.805586 2.594816 1.469419 1.578237 22 C 6.626135 6.180048 3.870023 2.618386 2.688002 23 C 8.501443 8.398475 6.064269 4.790682 4.901800 24 C 8.810887 8.385424 6.021026 4.834206 4.745742 25 C 10.214051 9.657925 7.295289 6.185320 5.980040 26 C 11.294250 10.884062 8.492240 7.339922 7.191231 27 C 12.587410 12.074358 9.688756 8.585266 8.365412 28 C 12.907222 12.178742 9.850802 8.844018 8.517355 29 C 11.982254 11.103923 8.846894 7.919595 7.529585 30 C 10.617994 9.800994 7.521629 6.551890 6.203132 31 C 14.304297 13.514312 11.206628 10.236484 9.873615 32 H 1.080538 3.135850 4.464263 4.895188 5.516716 33 H 3.149724 1.079865 2.881252 4.052965 4.429365 34 H 5.197869 5.478168 4.174150 2.767360 2.220291 35 H 7.509680 6.948076 6.340769 5.367478 3.807618 36 H 5.982678 4.912565 2.752881 2.177942 2.208630 37 H 9.265396 9.315594 7.003099 5.730340 5.880439 38 H 11.218143 11.004184 8.611637 7.405233 7.360602 39 H 13.435034 13.015381 10.612761 9.482980 9.299251 40 H 12.413949 11.378527 9.215804 8.391887 7.930357 41 H 9.946792 8.985460 6.790983 5.916730 5.504236 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182353 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646717 2.647994 22 C 3.122324 4.173995 4.696524 4.618987 3.883265 23 C 4.786220 5.660620 6.399998 6.679888 6.159913 24 C 4.871949 5.629629 6.067502 6.226506 5.782660 25 C 6.121224 6.705876 6.956754 7.135488 6.839547 26 C 7.173903 7.732696 8.093658 8.394708 8.132299 27 C 8.379962 8.837846 9.065719 9.362255 9.189589 28 C 8.676000 9.047783 9.053134 9.244813 9.144809 29 C 7.835485 8.194319 8.057975 8.123261 8.022564 30 C 6.531748 6.990788 6.951211 6.992614 6.791904 31 C 10.036788 10.337396 10.259316 10.453215 10.421476 32 H 5.687591 6.360048 7.060139 6.670662 5.822031 33 H 5.510837 6.108040 5.998483 4.906507 3.911564 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391351 4.388036 3.711105 2.720456 37 H 5.619651 6.443306 7.270281 7.651881 7.172026 38 H 7.210869 7.831755 8.375052 8.754553 8.441068 39 H 9.229891 9.681183 9.979931 10.342322 10.178108 40 H 8.337608 8.617672 8.304285 8.276544 8.242162 41 H 5.999830 6.446850 6.264062 6.158170 5.942515 42 H 4.300112 5.231667 5.249865 4.237856 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049094 9.481730 10.915902 33 H 5.014361 6.460994 8.788462 8.611998 9.788728 34 H 2.959984 3.087634 4.335751 4.719750 6.058496 35 H 4.902220 5.340561 6.806814 6.389186 7.097578 36 H 1.084787 2.123878 4.473734 3.903871 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453726 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478417 6.206919 7.348786 43 H 3.054080 4.067475 6.032202 6.075727 7.344308 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929674 13.252098 13.650152 12.783016 11.407891 33 H 11.075734 12.195940 12.177824 11.026697 9.779165 34 H 6.969132 8.247125 8.713360 8.012058 6.689563 35 H 8.171656 9.030397 8.948832 7.984137 7.003278 36 H 6.264244 7.322202 7.297139 6.197576 4.909176 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628214 9.735042 9.742245 8.635592 7.371079 43 H 8.468415 9.671504 9.894834 8.958967 7.647877 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464782 4.164851 0.000000 34 H 10.104905 5.615483 6.075240 0.000000 35 H 10.069672 8.092433 6.992951 4.187331 0.000000 36 H 8.611040 6.910829 4.891508 3.968931 5.151656 37 H 6.630389 9.733331 9.761091 5.043113 7.621778 38 H 4.579740 11.774682 11.296366 6.846423 8.505994 39 H 2.672691 14.056938 13.177974 9.017515 9.920836 40 H 2.673503 13.263415 11.200772 8.633037 8.174105 41 H 4.595033 10.788728 8.889307 6.303679 6.364963 42 H 11.044049 5.197641 2.576500 4.785608 6.232284 43 H 11.248727 4.794997 3.549551 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628213 2.245094 0.000000 39 H 8.326087 4.696558 2.451927 0.000000 40 H 6.506364 6.336502 4.950084 4.296197 0.000000 41 H 4.090014 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481377 8.878844 10.711914 8.882085 43 H 3.188510 6.905884 8.533008 10.555677 9.373336 41 42 43 41 H 0.000000 42 H 6.532799 0.000000 43 H 6.992940 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029271270 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000007 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1926 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2153 394. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001058 0.000000137 -0.000000419 2 9 0.000000534 0.000001924 -0.000000402 3 9 0.000001325 -0.000000277 0.000000556 4 8 -0.000000570 -0.000000117 -0.000000154 5 1 -0.000000553 -0.000000084 -0.000000172 6 7 0.000000710 -0.000000490 0.000000382 7 7 -0.000000115 -0.000000335 0.000000084 8 7 0.000000300 -0.000000645 0.000000307 9 7 -0.000000226 -0.000000172 -0.000000018 10 7 -0.000000369 -0.000000182 -0.000000067 11 6 0.000000147 -0.000000250 0.000000105 12 6 0.000000780 -0.000000748 0.000000529 13 6 0.000000175 -0.000000846 0.000000307 14 6 -0.000000005 -0.000000301 0.000000081 15 6 0.000000438 0.000000197 0.000000103 16 6 0.000000317 0.000000842 -0.000000143 17 6 0.000000723 0.000001331 -0.000000158 18 6 0.000001326 0.000001265 0.000000081 19 6 0.000001486 0.000000701 0.000000319 20 6 0.000001181 0.000000211 0.000000332 21 6 0.000000091 -0.000000284 0.000000117 22 6 -0.000000350 -0.000000122 -0.000000088 23 6 -0.000001180 0.000000179 -0.000000470 24 6 -0.000000695 -0.000000007 -0.000000240 25 6 -0.000000632 -0.000000044 -0.000000209 26 6 -0.000001077 0.000000103 -0.000000410 27 6 -0.000001004 0.000000091 -0.000000370 28 6 -0.000000501 -0.000000110 -0.000000120 29 6 -0.000000061 -0.000000274 0.000000085 30 6 -0.000000119 -0.000000228 0.000000027 31 6 -0.000000411 -0.000000170 -0.000000146 32 1 -0.000000062 -0.000000015 -0.000000014 33 1 0.000001177 -0.000000952 0.000000701 34 1 -0.000000189 0.000000946 -0.000000352 35 1 0.000001560 0.000001576 0.000000070 36 1 0.000000402 -0.000000606 0.000000324 37 1 -0.000001606 0.000000326 -0.000000666 38 1 -0.000001499 0.000000251 -0.000000606 39 1 -0.000001374 0.000000187 -0.000000545 40 1 0.000000370 -0.000000414 0.000000253 41 1 0.000000244 -0.000000344 0.000000190 42 1 0.000000579 -0.000001038 0.000000518 43 1 -0.000000207 -0.000001213 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000030 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 88 104 106 172 DE= -1.46D-11 DEPred=-8.64D-12 R= 1.68D+00 Trust test= 1.68D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00205 0.00266 0.00336 0.00474 0.00764 Eigenvalues --- 0.01124 0.01327 0.01564 0.01650 0.01832 Eigenvalues --- 0.01897 0.02000 0.02022 0.02054 0.02092 Eigenvalues --- 0.02120 0.02167 0.02173 0.02201 0.02218 Eigenvalues --- 0.02234 0.02245 0.02280 0.02328 0.02405 Eigenvalues --- 0.02496 0.02534 0.02592 0.02610 0.02751 Eigenvalues --- 0.03355 0.03681 0.03927 0.04932 0.05586 Eigenvalues --- 0.05706 0.05929 0.06498 0.06739 0.07551 Eigenvalues --- 0.07926 0.08591 0.09156 0.10012 0.11862 Eigenvalues --- 0.13116 0.13716 0.15274 0.15719 0.15870 Eigenvalues --- 0.15919 0.15967 0.16000 0.16022 0.16096 Eigenvalues --- 0.16378 0.17608 0.19355 0.20590 0.21058 Eigenvalues --- 0.21993 0.22268 0.22468 0.22869 0.23518 Eigenvalues --- 0.23929 0.24075 0.24412 0.24881 0.24919 Eigenvalues --- 0.24995 0.25901 0.26075 0.27137 0.28440 Eigenvalues --- 0.29002 0.29686 0.31159 0.31717 0.32359 Eigenvalues --- 0.33160 0.34060 0.34486 0.34813 0.35057 Eigenvalues --- 0.35255 0.35307 0.35392 0.35467 0.35489 Eigenvalues --- 0.35551 0.35612 0.35680 0.35896 0.35986 Eigenvalues --- 0.36073 0.36261 0.36703 0.40127 0.42376 Eigenvalues --- 0.42736 0.43396 0.45654 0.46300 0.46434 Eigenvalues --- 0.47188 0.48312 0.48776 0.49342 0.49688 Eigenvalues --- 0.51023 0.51744 0.51804 0.53172 0.54363 Eigenvalues --- 0.54943 0.56042 0.59214 0.59865 0.64808 Eigenvalues --- 0.67053 0.75286 1.21433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.92825163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55980 0.44020 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 0.00000 -0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 -0.00000 0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 -0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 -0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 0.00000 2.95326 R22 2.77680 0.00000 -0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 -0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 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-0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 0.00000 3.14116 D111 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 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=-2.999721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704801 5.287710 7.303587 2 9 0 -1.133237 7.890956 3.766142 3 9 0 3.822588 9.715662 3.919582 4 8 0 3.136769 5.682794 4.877089 5 1 0 3.383852 5.429995 3.961538 6 7 0 5.344240 7.383671 0.976040 7 7 0 4.519330 5.987258 2.532659 8 7 0 5.005887 7.108931 3.116843 9 7 0 2.010132 7.549708 8.469476 10 7 0 -0.422617 9.362526 15.450269 11 6 0 4.742450 6.202937 1.250429 12 6 0 5.487706 7.927068 2.170917 13 6 0 4.928924 7.269559 4.559360 14 6 0 3.522458 6.995627 5.054910 15 6 0 2.376015 8.048011 4.911733 16 6 0 1.037593 7.525818 4.551427 17 6 0 0.081569 8.356584 4.102354 18 6 0 0.274792 9.788476 4.207917 19 6 0 1.550884 10.215990 4.186960 20 6 0 2.585954 9.400615 4.372448 21 6 0 3.025141 7.624234 6.286463 22 6 0 2.275308 6.935005 7.356406 23 6 0 1.066981 5.490196 8.883087 24 6 0 1.322293 6.746503 9.352207 25 6 0 0.939916 7.292738 10.667430 26 6 0 0.257151 6.517386 11.611091 27 6 0 -0.095468 7.044549 12.840474 28 6 0 0.233006 8.368268 13.148860 29 6 0 0.915214 9.152629 12.215191 30 6 0 1.262850 8.615121 10.987757 31 6 0 -0.129874 8.918744 14.422285 32 1 0 4.461224 5.483677 0.494692 33 1 0 5.921472 8.890505 2.393952 34 1 0 0.833432 6.470122 4.665987 35 1 0 -0.580719 10.406722 4.473371 36 1 0 3.628621 8.430190 6.690205 37 1 0 0.550495 4.677662 9.371305 38 1 0 -0.004177 5.489132 11.389796 39 1 0 -0.624193 6.436058 13.564850 40 1 0 1.169546 10.178679 12.454624 41 1 0 1.791113 9.216211 10.258674 42 1 0 5.264834 8.271444 4.807236 43 1 0 5.590744 6.540324 5.033379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229232 0.000000 3 F 5.961817 5.283304 0.000000 4 O 2.845086 4.933876 4.201332 0.000000 5 H 3.742826 5.147680 4.308270 0.981423 0.000000 6 N 7.594499 7.071048 4.051919 4.794173 4.071016 7 N 5.583250 6.090736 4.038564 2.738709 1.908283 8 N 5.634078 6.222701 2.973152 2.936995 2.482606 9 N 2.563037 5.667325 5.355174 4.202371 5.167378 10 N 9.354062 11.797853 12.292404 11.747416 12.725759 11 C 6.834154 6.610743 4.506635 4.000178 3.129431 12 C 6.900789 6.810502 3.004916 4.229308 3.723963 13 C 4.674770 6.145334 2.759839 2.414663 2.475609 14 C 3.358185 4.913048 2.962707 1.379822 1.914649 15 C 3.713591 3.694848 2.420329 2.484793 2.961860 16 C 3.609526 2.337200 3.598727 2.812353 3.200839 17 C 4.722368 1.343727 3.984434 4.133232 4.414728 18 C 5.646680 2.403808 3.560238 5.049289 5.359414 19 C 5.833095 3.575945 2.341465 4.851925 5.129945 20 C 5.126792 4.059441 1.354107 3.792130 4.070788 21 C 2.870049 4.869832 3.257624 2.401662 3.216929 22 C 1.744090 5.042025 4.683790 2.908120 3.875443 23 C 1.715412 6.065290 7.077027 4.513218 5.439960 24 C 2.543862 6.208343 6.676885 4.944743 5.919673 25 C 3.990067 7.230741 7.727471 6.398917 7.376424 26 C 4.707695 8.084745 9.060939 7.371263 8.335127 27 C 6.081495 9.172616 10.102887 8.701565 9.672020 28 C 6.769286 9.493674 9.994005 9.168740 10.147323 29 C 6.299595 8.784896 8.808346 8.415628 9.384826 30 C 4.983984 7.643126 7.597536 7.032096 8.000715 31 C 8.199165 10.752510 11.250057 10.594955 11.573455 32 H 7.348287 6.913420 5.481553 4.582493 3.630790 33 H 7.407089 7.256096 2.722820 4.920361 4.568585 34 H 3.018992 2.587717 4.475009 2.443319 2.843019 35 H 6.279969 2.671053 4.491476 6.024798 6.383385 36 H 3.735305 5.613930 3.060459 3.328287 4.062845 37 H 2.445412 6.676681 8.112294 5.281769 6.153008 38 H 4.433767 8.072400 9.397435 7.233146 8.164635 39 H 6.778372 9.919200 11.115793 9.496811 10.454673 40 H 7.123290 9.275031 8.949858 9.027845 9.979262 41 H 4.916615 7.243003 6.675359 6.577026 7.518388 42 H 5.273355 6.493379 2.225706 3.351813 3.511002 43 H 4.671556 6.974384 3.801275 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631977 6.149758 0.000000 10 N 15.705917 14.236570 13.662385 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204705 14.605946 13 C 3.609113 2.433019 1.453472 4.887416 12.313870 14 C 4.484044 2.893495 2.443257 3.775367 11.367907 15 C 4.974071 3.807951 3.319598 3.611055 10.982761 16 C 5.599179 4.308721 4.240187 4.037018 11.148564 17 C 6.198073 5.269855 5.174628 4.841710 11.403565 18 C 6.475139 5.939011 5.545599 5.117067 11.272014 19 C 5.720279 5.424994 4.768230 5.065562 11.466702 20 C 4.817862 4.332872 3.561522 4.532447 11.479158 21 C 5.799714 4.359281 3.772981 2.408598 9.944046 22 C 7.094274 5.403924 5.045812 1.298885 8.870303 23 C 9.187034 7.245255 7.168323 2.302650 7.767993 24 C 9.313550 7.569923 7.251206 1.377489 6.861097 25 C 10.645628 8.982816 8.577720 2.458129 5.386656 26 C 11.820882 10.043163 9.749496 3.742776 4.826613 27 C 13.056425 11.343072 10.980755 4.877947 3.505863 28 C 13.239021 11.693823 11.180684 5.071967 2.591308 29 C 12.209177 10.805584 10.182841 4.218836 3.507076 30 C 10.881576 9.433929 8.844786 2.834656 4.828398 31 C 14.598763 13.098546 12.548485 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203909 33 H 2.148074 3.227087 2.129524 7.349035 14.523694 34 H 5.898955 4.286034 4.496366 4.125125 11.235853 35 H 7.515005 7.022003 6.627651 5.553728 11.027585 36 H 6.057247 4.903720 4.051112 2.561359 9.696417 37 H 10.039072 8.014597 8.054805 3.345516 7.736194 38 H 11.859223 9.957867 9.806439 4.102643 5.627230 39 H 13.964179 12.180578 11.887448 5.843177 3.487070 40 H 12.529886 11.279825 10.551542 4.847626 3.489266 41 H 10.106938 8.806850 8.110558 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952373 12.116589 43 H 4.151385 2.776222 2.082903 5.064228 12.354632 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733862 4.148412 2.692118 1.562800 0.000000 16 C 5.135422 5.062740 3.899768 2.590203 1.481175 17 C 5.873285 5.756844 4.988720 3.820901 2.452508 18 C 6.446921 5.898193 5.303716 4.366318 2.817750 19 C 5.908798 4.980177 4.497921 3.874427 2.430282 20 C 4.962118 3.929154 3.172672 2.669600 1.471204 21 C 5.507347 4.805586 2.594816 1.469419 1.578237 22 C 6.626135 6.180048 3.870023 2.618386 2.688002 23 C 8.501443 8.398476 6.064269 4.790681 4.901800 24 C 8.810888 8.385424 6.021027 4.834206 4.745742 25 C 10.214051 9.657925 7.295289 6.185320 5.980040 26 C 11.294251 10.884062 8.492240 7.339922 7.191231 27 C 12.587410 12.074359 9.688756 8.585266 8.365412 28 C 12.907222 12.178742 9.850803 8.844018 8.517354 29 C 11.982254 11.103924 8.846896 7.919595 7.529583 30 C 10.617994 9.800995 7.521631 6.551890 6.203130 31 C 14.304297 13.514313 11.206629 10.236484 9.873614 32 H 1.080538 3.135850 4.464264 4.895188 5.516716 33 H 3.149724 1.079865 2.881252 4.052966 4.429366 34 H 5.197869 5.478170 4.174150 2.767360 2.220290 35 H 7.509679 6.948076 6.340769 5.367478 3.807618 36 H 5.982678 4.912566 2.752881 2.177942 2.208630 37 H 9.265397 9.315594 7.003099 5.730340 5.880439 38 H 11.218144 11.004184 8.611636 7.405232 7.360604 39 H 13.435034 13.015381 10.612760 9.482979 9.299251 40 H 12.413950 11.378528 9.215807 8.391888 7.930355 41 H 9.946792 8.985461 6.790986 5.916730 5.504233 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646717 2.647994 22 C 3.122324 4.173995 4.696525 4.618988 3.883265 23 C 4.786220 5.660621 6.399999 6.679888 6.159913 24 C 4.871948 5.629628 6.067502 6.226506 5.782660 25 C 6.121223 6.705875 6.956753 7.135488 6.839546 26 C 7.173903 7.732697 8.093660 8.394709 8.132299 27 C 8.379962 8.837846 9.065720 9.362256 9.189589 28 C 8.675998 9.047781 9.053132 9.244811 9.144808 29 C 7.835481 8.194313 8.057969 8.123257 8.022561 30 C 6.531743 6.990783 6.951205 6.992610 6.791902 31 C 10.036785 10.337393 10.259312 10.453213 10.421475 32 H 5.687591 6.360047 7.060138 6.670661 5.822030 33 H 5.510839 6.108042 5.998485 4.906509 3.911565 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391351 4.388036 3.711106 2.720456 37 H 5.619651 6.443307 7.270282 7.651882 7.172026 38 H 7.210872 7.831759 8.375056 8.754556 8.441070 39 H 9.229892 9.681185 9.979933 10.342324 10.178109 40 H 8.337602 8.617664 8.304277 8.276538 8.242158 41 H 5.999824 6.446841 6.264054 6.158164 5.942511 42 H 4.300112 5.231667 5.249865 4.237856 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049094 9.481730 10.915903 33 H 5.014362 6.460995 8.788462 8.611998 9.788729 34 H 2.959984 3.087633 4.335751 4.719749 6.058495 35 H 4.902220 5.340561 6.806815 6.389186 7.097576 36 H 1.084787 2.123878 4.473734 3.903871 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453726 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478416 6.206919 7.348787 43 H 3.054080 4.067475 6.032202 6.075728 7.344309 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929674 13.252099 13.650152 12.783016 11.407890 33 H 11.075734 12.195940 12.177825 11.026698 9.779166 34 H 6.969132 8.247125 8.713357 8.012054 6.689559 35 H 8.171658 9.030398 8.948829 7.984130 7.003271 36 H 6.264244 7.322203 7.297140 6.197577 4.909178 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628213 9.735041 9.742246 8.635594 7.371081 43 H 8.468414 9.671504 9.894835 8.958970 7.647880 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464783 4.164851 0.000000 34 H 10.104902 5.615484 6.075241 0.000000 35 H 10.069668 8.092432 6.992953 4.187331 0.000000 36 H 8.611040 6.910829 4.891508 3.968930 5.151657 37 H 6.630389 9.733331 9.761091 5.043112 7.621779 38 H 4.579740 11.774682 11.296366 6.846425 8.505999 39 H 2.672691 14.056939 13.177974 9.017515 9.920839 40 H 2.673503 13.263415 11.200773 8.633031 8.174095 41 H 4.595033 10.788728 8.889308 6.303673 6.364953 42 H 11.044050 5.197641 2.576500 4.785608 6.232284 43 H 11.248729 4.794997 3.549551 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628213 2.245094 0.000000 39 H 8.326087 4.696558 2.451927 0.000000 40 H 6.506365 6.336502 4.950084 4.296198 0.000000 41 H 4.090016 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481377 8.878843 10.711913 8.882087 43 H 3.188510 6.905884 8.533006 10.555677 9.373340 41 42 43 41 H 0.000000 42 H 6.532802 0.000000 43 H 6.992945 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029501097 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 62. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2039 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 62. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2496 841. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 2 cycles NFock= 2 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 -0.000001072 0.000000148 -0.000000412 2 9 0.000000547 0.000001922 -0.000000399 3 9 0.000001312 -0.000000278 0.000000559 4 8 -0.000000574 -0.000000111 -0.000000146 5 1 -0.000000537 -0.000000074 -0.000000166 6 7 0.000000702 -0.000000468 0.000000374 7 7 -0.000000085 -0.000000377 0.000000068 8 7 0.000000296 -0.000000675 0.000000269 9 7 -0.000000201 -0.000000161 -0.000000019 10 7 -0.000000377 -0.000000159 0.000000003 11 6 0.000000154 -0.000000267 0.000000168 12 6 0.000000766 -0.000000698 0.000000520 13 6 0.000000164 -0.000000850 0.000000309 14 6 0.000000001 -0.000000322 0.000000080 15 6 0.000000466 0.000000245 0.000000101 16 6 0.000000299 0.000000846 -0.000000161 17 6 0.000000701 0.000001341 -0.000000159 18 6 0.000001351 0.000001261 0.000000075 19 6 0.000001544 0.000000640 0.000000337 20 6 0.000001114 0.000000242 0.000000317 21 6 0.000000090 -0.000000280 0.000000138 22 6 -0.000000353 -0.000000126 -0.000000094 23 6 -0.000001187 0.000000168 -0.000000476 24 6 -0.000000703 -0.000000028 -0.000000262 25 6 -0.000000637 -0.000000038 -0.000000217 26 6 -0.000001150 0.000000111 -0.000000381 27 6 -0.000001026 0.000000228 -0.000000358 28 6 -0.000000518 -0.000000079 -0.000000046 29 6 -0.000000069 -0.000000360 0.000000199 30 6 -0.000000074 -0.000000199 0.000000078 31 6 -0.000000344 -0.000000277 -0.000000403 32 1 -0.000000056 -0.000000022 -0.000000021 33 1 0.000001169 -0.000000942 0.000000696 34 1 -0.000000190 0.000000917 -0.000000355 35 1 0.000001547 0.000001584 0.000000072 36 1 0.000000398 -0.000000605 0.000000321 37 1 -0.000001603 0.000000327 -0.000000667 38 1 -0.000001544 0.000000257 -0.000000633 39 1 -0.000001405 0.000000202 -0.000000589 40 1 0.000000420 -0.000000449 0.000000255 41 1 0.000000291 -0.000000359 0.000000199 42 1 0.000000580 -0.000001027 0.000000524 43 1 -0.000000209 -0.000001208 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000044 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 88 104 106 173 DE= -2.77D-11 DEPred=-3.00D-12 R= 9.25D+00 Trust test= 9.25D+00 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00128 0.00265 0.00301 0.00463 0.00761 Eigenvalues --- 0.01121 0.01331 0.01559 0.01649 0.01832 Eigenvalues --- 0.01900 0.02001 0.02027 0.02054 0.02090 Eigenvalues --- 0.02120 0.02168 0.02173 0.02202 0.02219 Eigenvalues --- 0.02234 0.02240 0.02280 0.02326 0.02410 Eigenvalues --- 0.02490 0.02533 0.02595 0.02609 0.02746 Eigenvalues --- 0.03499 0.03719 0.03907 0.04901 0.05610 Eigenvalues --- 0.05692 0.05930 0.06481 0.06743 0.07559 Eigenvalues --- 0.07976 0.08581 0.09179 0.09962 0.11890 Eigenvalues --- 0.13094 0.13834 0.15268 0.15729 0.15852 Eigenvalues --- 0.15927 0.15971 0.16000 0.16021 0.16097 Eigenvalues --- 0.16384 0.17686 0.19476 0.20670 0.21174 Eigenvalues --- 0.21984 0.22281 0.22489 0.22953 0.23556 Eigenvalues --- 0.23972 0.24075 0.24412 0.24857 0.24929 Eigenvalues --- 0.25011 0.25912 0.26123 0.27077 0.28614 Eigenvalues --- 0.29067 0.29739 0.31166 0.31703 0.32367 Eigenvalues --- 0.33166 0.34094 0.34507 0.34792 0.35042 Eigenvalues --- 0.35242 0.35318 0.35395 0.35466 0.35494 Eigenvalues --- 0.35575 0.35616 0.35682 0.35904 0.35993 Eigenvalues --- 0.36076 0.36241 0.36761 0.40309 0.42408 Eigenvalues --- 0.42738 0.43374 0.45477 0.46312 0.46434 Eigenvalues --- 0.47156 0.48334 0.48747 0.49187 0.49675 Eigenvalues --- 0.51049 0.51739 0.51854 0.53353 0.54390 Eigenvalues --- 0.55028 0.56054 0.59234 0.59813 0.64722 Eigenvalues --- 0.67113 0.78004 1.23145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-5.10716987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44755 0.55245 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 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 0.00000 2.74666 R13 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0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.282052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704795 5.287713 7.303584 2 9 0 -1.133237 7.890954 3.766134 3 9 0 3.822586 9.715663 3.919581 4 8 0 3.136769 5.682795 4.877090 5 1 0 3.383855 5.429995 3.961540 6 7 0 5.344242 7.383670 0.976042 7 7 0 4.519335 5.987256 2.532663 8 7 0 5.005889 7.108931 3.116845 9 7 0 2.010130 7.549709 8.469476 10 7 0 -0.422607 9.362522 15.450274 11 6 0 4.742455 6.202935 1.250433 12 6 0 5.487706 7.927069 2.170918 13 6 0 4.928924 7.269562 4.559362 14 6 0 3.522457 6.995629 5.054911 15 6 0 2.376013 8.048011 4.911731 16 6 0 1.037592 7.525817 4.551422 17 6 0 0.081568 8.356583 4.102348 18 6 0 0.274790 9.788474 4.207911 19 6 0 1.550882 10.215990 4.186956 20 6 0 2.585951 9.400616 4.372445 21 6 0 3.025137 7.624236 6.286462 22 6 0 2.275303 6.935007 7.356405 23 6 0 1.066976 5.490199 8.883085 24 6 0 1.322290 6.746504 9.352206 25 6 0 0.939915 7.292739 10.667431 26 6 0 0.257149 6.517387 11.611091 27 6 0 -0.095467 7.044549 12.840475 28 6 0 0.233011 8.368266 13.148863 29 6 0 0.915219 9.152626 12.215194 30 6 0 1.262854 8.615120 10.987760 31 6 0 -0.129866 8.918741 14.422289 32 1 0 4.461233 5.483673 0.494696 33 1 0 5.921468 8.890508 2.393953 34 1 0 0.833431 6.470121 4.665982 35 1 0 -0.580722 10.406720 4.473364 36 1 0 3.628615 8.430193 6.690205 37 1 0 0.550488 4.677665 9.371303 38 1 0 -0.004183 5.489134 11.389794 39 1 0 -0.624193 6.436058 13.564850 40 1 0 1.169555 10.178676 12.454629 41 1 0 1.791117 9.216209 10.258676 42 1 0 5.264832 8.271447 4.807237 43 1 0 5.590744 6.540327 5.033383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229229 0.000000 3 F 5.961817 5.283303 0.000000 4 O 2.845086 4.933876 4.201332 0.000000 5 H 3.742826 5.147681 4.308271 0.981423 0.000000 6 N 7.594498 7.071046 4.051919 4.794172 4.071015 7 N 5.583251 6.090738 4.038567 2.738709 1.908283 8 N 5.634079 6.222701 2.973153 2.936994 2.482606 9 N 2.563037 5.667330 5.355175 4.202370 5.167378 10 N 9.354062 11.797866 12.292406 11.747415 12.725759 11 C 6.834154 6.610743 4.506636 4.000177 3.129430 12 C 6.900788 6.810500 3.004915 4.229307 3.723962 13 C 4.674771 6.145335 2.759840 2.414663 2.475608 14 C 3.358185 4.913048 2.962707 1.379822 1.914649 15 C 3.713589 3.694848 2.420329 2.484793 2.961860 16 C 3.609524 2.337200 3.598727 2.812353 3.200840 17 C 4.722365 1.343727 3.984434 4.133233 4.414730 18 C 5.646677 2.403808 3.560238 5.049289 5.359415 19 C 5.833093 3.575945 2.341465 4.851925 5.129946 20 C 5.126791 4.059441 1.354107 3.792131 4.070789 21 C 2.870049 4.869832 3.257624 2.401662 3.216929 22 C 1.744089 5.042026 4.683790 2.908119 3.875443 23 C 1.715412 6.065291 7.077027 4.513218 5.439960 24 C 2.543862 6.208348 6.676886 4.944742 5.919673 25 C 3.990067 7.230748 7.727472 6.398916 7.376424 26 C 4.707695 8.084751 9.060940 7.371263 8.335127 27 C 6.081495 9.172624 10.102888 8.701565 9.672019 28 C 6.769286 9.493685 9.994006 9.168739 10.147322 29 C 6.299595 8.784908 8.808348 8.415627 9.384826 30 C 4.983984 7.643137 7.597537 7.032096 8.000714 31 C 8.199164 10.752522 11.250059 10.594954 11.573454 32 H 7.348286 6.913422 5.481555 4.582492 3.630790 33 H 7.407088 7.256091 2.722817 4.920360 4.568584 34 H 3.018991 2.587717 4.475009 2.443319 2.843020 35 H 6.279965 2.671053 4.491476 6.024798 6.383387 36 H 3.735305 5.613930 3.060459 3.328287 4.062845 37 H 2.445412 6.676681 8.112294 5.281769 6.153007 38 H 4.433767 8.072403 9.397435 7.233146 8.164635 39 H 6.778372 9.919208 11.115794 9.496811 10.454672 40 H 7.123290 9.275046 8.949860 9.027844 9.979261 41 H 4.916615 7.243015 6.675361 6.577025 7.518388 42 H 5.273356 6.493378 2.225706 3.351813 3.511001 43 H 4.671558 6.974384 3.801275 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631977 6.149757 0.000000 10 N 15.705916 14.236569 13.662383 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204704 14.605944 13 C 3.609113 2.433019 1.453472 4.887415 12.313867 14 C 4.484043 2.893496 2.443257 3.775367 11.367906 15 C 4.974070 3.807953 3.319598 3.611056 10.982765 16 C 5.599177 4.308723 4.240187 4.037022 11.148571 17 C 6.198071 5.269857 5.174629 4.841715 11.403575 18 C 6.475138 5.939014 5.545600 5.117071 11.272024 19 C 5.720278 5.424997 4.768231 5.065564 11.466709 20 C 4.817862 4.332874 3.561523 4.532448 11.479162 21 C 5.799714 4.359282 3.772981 2.408598 9.944045 22 C 7.094273 5.403925 5.045812 1.298885 8.870303 23 C 9.187033 7.245255 7.168323 2.302650 7.767993 24 C 9.313550 7.569923 7.251206 1.377489 6.861097 25 C 10.645627 8.982816 8.577719 2.458129 5.386656 26 C 11.820881 10.043163 9.749496 3.742776 4.826613 27 C 13.056424 11.343072 10.980754 4.877947 3.505862 28 C 13.239021 11.693823 11.180683 5.071967 2.591308 29 C 12.209176 10.805584 10.182840 4.218836 3.507075 30 C 10.881576 9.433929 8.844785 2.834656 4.828398 31 C 14.598762 13.098545 12.548484 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203910 33 H 2.148074 3.227087 2.129524 7.349034 14.523692 34 H 5.898953 4.286035 4.496366 4.125129 11.235861 35 H 7.515004 7.022006 6.627652 5.553732 11.027598 36 H 6.057247 4.903721 4.051112 2.561358 9.696415 37 H 10.039071 8.014597 8.054805 3.345517 7.736194 38 H 11.859222 9.957867 9.806439 4.102644 5.627230 39 H 13.964178 12.180577 11.887447 5.843177 3.487070 40 H 12.529885 11.279825 10.551540 4.847626 3.489266 41 H 10.106938 8.806850 8.110557 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116585 43 H 4.151386 2.776222 2.082903 5.064226 12.354626 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612090 1.516165 0.000000 15 C 4.733863 4.148410 2.692118 1.562800 0.000000 16 C 5.135422 5.062738 3.899768 2.590203 1.481175 17 C 5.873286 5.756842 4.988720 3.820901 2.452508 18 C 6.446922 5.898191 5.303716 4.366319 2.817750 19 C 5.908800 4.980176 4.497921 3.874426 2.430282 20 C 4.962120 3.929152 3.172672 2.669600 1.471204 21 C 5.507347 4.805585 2.594816 1.469419 1.578237 22 C 6.626135 6.180048 3.870023 2.618386 2.688002 23 C 8.501443 8.398475 6.064269 4.790682 4.901800 24 C 8.810887 8.385423 6.021026 4.834206 4.745743 25 C 10.214051 9.657924 7.295288 6.185320 5.980042 26 C 11.294250 10.884061 8.492239 7.339922 7.191233 27 C 12.587410 12.074358 9.688755 8.585266 8.365414 28 C 12.907222 12.178741 9.850800 8.844017 8.517357 29 C 11.982254 11.103923 8.846893 7.919595 7.529587 30 C 10.617994 9.800994 7.521628 6.551889 6.203134 31 C 14.304297 13.514311 11.206626 10.236483 9.873617 32 H 1.080538 3.135850 4.464263 4.895189 5.516717 33 H 3.149724 1.079865 2.881252 4.052964 4.429363 34 H 5.197868 5.478167 4.174150 2.767360 2.220291 35 H 7.509681 6.948075 6.340769 5.367478 3.807618 36 H 5.982678 4.912565 2.752881 2.177942 2.208630 37 H 9.265396 9.315593 7.003099 5.730340 5.880439 38 H 11.218143 11.004183 8.611635 7.405232 7.360604 39 H 13.435034 13.015379 10.612759 9.482979 9.299253 40 H 12.413950 11.378527 9.215804 8.391887 7.930359 41 H 9.946792 8.985459 6.790983 5.916730 5.504237 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182353 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646717 2.647994 22 C 3.122325 4.173995 4.696525 4.618987 3.883265 23 C 4.786221 5.660621 6.399999 6.679888 6.159913 24 C 4.871951 5.629632 6.067505 6.226508 5.782661 25 C 6.121227 6.705880 6.956758 7.135491 6.839549 26 C 7.173907 7.732702 8.093664 8.394712 8.132301 27 C 8.379967 8.837853 9.065726 9.362260 9.189592 28 C 8.676004 9.047789 9.053140 9.244817 9.144812 29 C 7.835489 8.194323 8.057980 8.123264 8.022566 30 C 6.531750 6.990792 6.951214 6.992616 6.791905 31 C 10.036792 10.337403 10.259322 10.453220 10.421479 32 H 5.687592 6.360049 7.060141 6.670663 5.822032 33 H 5.510835 6.108038 5.998481 4.906505 3.911562 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391351 4.388035 3.711105 2.720455 37 H 5.619652 6.443307 7.270282 7.651881 7.172026 38 H 7.210874 7.831761 8.375058 8.754557 8.441071 39 H 9.229896 9.681191 9.979939 10.342327 10.178111 40 H 8.337611 8.617676 8.304289 8.276547 8.242163 41 H 5.999831 6.446851 6.264064 6.158171 5.942515 42 H 4.300112 5.231667 5.249865 4.237856 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049094 9.481730 10.915903 33 H 5.014360 6.460994 8.788461 8.611997 9.788727 34 H 2.959984 3.087635 4.335752 4.719753 6.058500 35 H 4.902220 5.340562 6.806815 6.389189 7.097583 36 H 1.084787 2.123878 4.473734 3.903870 4.933684 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402270 41 H 4.453726 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478417 6.206919 7.348785 43 H 3.054080 4.067474 6.032202 6.075726 7.344306 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929674 13.252099 13.650153 12.783017 11.407891 33 H 11.075733 12.195939 12.177823 11.026696 9.779164 34 H 6.969137 8.247130 8.713364 8.012061 6.689566 35 H 8.171663 9.030405 8.948840 7.984142 7.003282 36 H 6.264243 7.322202 7.297138 6.197575 4.909176 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628212 9.735040 9.742244 8.635591 7.371079 43 H 8.468412 9.671501 9.894830 8.958965 7.647875 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464781 4.164851 0.000000 34 H 10.104909 5.615483 6.075238 0.000000 35 H 10.069680 8.092435 6.992949 4.187331 0.000000 36 H 8.611039 6.910829 4.891507 3.968931 5.151656 37 H 6.630389 9.733331 9.761091 5.043114 7.621779 38 H 4.579740 11.774682 11.296365 6.846428 8.506001 39 H 2.672691 14.056939 13.177973 9.017520 9.920845 40 H 2.673502 13.263416 11.200771 8.633040 8.174110 41 H 4.595033 10.788729 8.889306 6.303681 6.364965 42 H 11.044047 5.197641 2.576500 4.785608 6.232284 43 H 11.248723 4.794997 3.549552 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628212 2.245095 0.000000 39 H 8.326086 4.696558 2.451927 0.000000 40 H 6.506363 6.336502 4.950084 4.296197 0.000000 41 H 4.090014 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481377 8.878842 10.711912 8.882084 43 H 3.188510 6.905884 8.533005 10.555673 9.373333 41 42 43 41 H 0.000000 42 H 6.532799 0.000000 43 H 6.992939 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193388 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028368408 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1926 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3117 2934. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001049 0.000000121 -0.000000415 2 9 0.000000542 0.000001925 -0.000000386 3 9 0.000001323 -0.000000271 0.000000549 4 8 -0.000000559 -0.000000119 -0.000000162 5 1 -0.000000554 -0.000000070 -0.000000166 6 7 0.000000716 -0.000000482 0.000000377 7 7 -0.000000135 -0.000000338 0.000000066 8 7 0.000000285 -0.000000654 0.000000300 9 7 -0.000000253 -0.000000173 -0.000000030 10 7 -0.000000366 -0.000000201 -0.000000132 11 6 0.000000132 -0.000000253 0.000000133 12 6 0.000000808 -0.000000748 0.000000522 13 6 0.000000181 -0.000000851 0.000000324 14 6 -0.000000015 -0.000000310 0.000000076 15 6 0.000000464 0.000000223 0.000000091 16 6 0.000000298 0.000000861 -0.000000157 17 6 0.000000719 0.000001345 -0.000000167 18 6 0.000001313 0.000001228 0.000000104 19 6 0.000001517 0.000000715 0.000000305 20 6 0.000001146 0.000000196 0.000000336 21 6 0.000000107 -0.000000296 0.000000124 22 6 -0.000000351 -0.000000108 -0.000000075 23 6 -0.000001170 0.000000188 -0.000000468 24 6 -0.000000693 -0.000000000 -0.000000232 25 6 -0.000000627 -0.000000045 -0.000000206 26 6 -0.000001074 0.000000106 -0.000000451 27 6 -0.000001050 -0.000000012 -0.000000413 28 6 -0.000000487 -0.000000137 -0.000000186 29 6 0.000000013 -0.000000218 0.000000003 30 6 -0.000000098 -0.000000261 0.000000012 31 6 -0.000000471 -0.000000071 0.000000096 32 1 -0.000000068 -0.000000012 -0.000000018 33 1 0.000001180 -0.000000951 0.000000704 34 1 -0.000000191 0.000000931 -0.000000348 35 1 0.000001562 0.000001577 0.000000073 36 1 0.000000406 -0.000000610 0.000000324 37 1 -0.000001604 0.000000327 -0.000000666 38 1 -0.000001515 0.000000264 -0.000000607 39 1 -0.000001407 0.000000192 -0.000000536 40 1 0.000000387 -0.000000404 0.000000274 41 1 0.000000262 -0.000000353 0.000000209 42 1 0.000000579 -0.000001036 0.000000522 43 1 -0.000000205 -0.000001211 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001925 RMS 0.000000631 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 0.000000023 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 88 104 106 174 DE= 3.27D-11 DEPred=-3.28D-12 R=-9.98D+00 Trust test=-9.98D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00175 0.00266 0.00309 0.00468 0.00767 Eigenvalues --- 0.01120 0.01337 0.01566 0.01652 0.01832 Eigenvalues --- 0.01898 0.02001 0.02026 0.02056 0.02094 Eigenvalues --- 0.02120 0.02167 0.02173 0.02201 0.02219 Eigenvalues --- 0.02234 0.02243 0.02282 0.02328 0.02417 Eigenvalues --- 0.02498 0.02533 0.02595 0.02610 0.02749 Eigenvalues --- 0.03443 0.03691 0.03965 0.04928 0.05602 Eigenvalues --- 0.05704 0.05932 0.06519 0.06749 0.07551 Eigenvalues --- 0.07959 0.08589 0.09164 0.09992 0.11869 Eigenvalues --- 0.13138 0.13778 0.15275 0.15727 0.15866 Eigenvalues --- 0.15921 0.15970 0.16000 0.16021 0.16098 Eigenvalues --- 0.16398 0.17646 0.19418 0.20660 0.21127 Eigenvalues --- 0.21989 0.22280 0.22510 0.22915 0.23534 Eigenvalues --- 0.23946 0.24076 0.24412 0.24869 0.24924 Eigenvalues --- 0.25003 0.25908 0.26102 0.27158 0.28527 Eigenvalues --- 0.29014 0.29718 0.31161 0.31727 0.32361 Eigenvalues --- 0.33163 0.34067 0.34492 0.34805 0.35059 Eigenvalues --- 0.35251 0.35311 0.35393 0.35466 0.35491 Eigenvalues --- 0.35569 0.35612 0.35680 0.35898 0.35988 Eigenvalues --- 0.36075 0.36256 0.36715 0.40254 0.42390 Eigenvalues --- 0.42738 0.43489 0.45632 0.46338 0.46457 Eigenvalues --- 0.47179 0.48326 0.48768 0.49258 0.49678 Eigenvalues --- 0.51038 0.51747 0.51838 0.53233 0.54369 Eigenvalues --- 0.54985 0.56046 0.59215 0.59857 0.64787 Eigenvalues --- 0.67058 0.75725 1.21926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-9.91067546D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75252558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 -0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 -0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 -0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 0.00000 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3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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=-3.848265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704816 5.287703 7.303591 2 9 0 -1.133238 7.890967 3.766162 3 9 0 3.822593 9.715659 3.919582 4 8 0 3.136767 5.682792 4.877086 5 1 0 3.383845 5.429996 3.961532 6 7 0 5.344238 7.383671 0.976034 7 7 0 4.519316 5.987261 2.532651 8 7 0 5.005883 7.108929 3.116837 9 7 0 2.010136 7.549705 8.469476 10 7 0 -0.422639 9.362534 15.450258 11 6 0 4.742437 6.202942 1.250421 12 6 0 5.487709 7.927064 2.170913 13 6 0 4.928926 7.269554 4.559355 14 6 0 3.522461 6.995624 5.054909 15 6 0 2.376020 8.048011 4.911737 16 6 0 1.037595 7.525822 4.551437 17 6 0 0.081571 8.356591 4.102369 18 6 0 0.274798 9.788482 4.207932 19 6 0 1.550892 10.215993 4.186970 20 6 0 2.585960 9.400615 4.372452 21 6 0 3.025149 7.624229 6.286464 22 6 0 2.275316 6.935001 7.356408 23 6 0 1.066993 5.490191 8.883091 24 6 0 1.322299 6.746500 9.352208 25 6 0 0.939917 7.292737 10.667429 26 6 0 0.257161 6.517382 11.611094 27 6 0 -0.095463 7.044547 12.840475 28 6 0 0.232996 8.368271 13.148853 29 6 0 0.915194 9.152635 12.215180 30 6 0 1.262837 8.615125 10.987750 31 6 0 -0.129891 8.918749 14.422275 32 1 0 4.461205 5.483687 0.494682 33 1 0 5.921484 8.890497 2.393950 34 1 0 0.833431 6.470126 4.665997 35 1 0 -0.580710 10.406730 4.473391 36 1 0 3.628632 8.430183 6.690206 37 1 0 0.550508 4.677657 9.371310 38 1 0 -0.004155 5.489124 11.389804 39 1 0 -0.624181 6.436053 13.564853 40 1 0 1.169516 10.178689 12.454609 41 1 0 1.791093 9.216217 10.258663 42 1 0 5.264839 8.271437 4.807232 43 1 0 5.590745 6.540315 5.033370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229239 0.000000 3 F 5.961819 5.283304 0.000000 4 O 2.845085 4.933876 4.201331 0.000000 5 H 3.742826 5.147678 4.308267 0.981423 0.000000 6 N 7.594501 7.071057 4.051918 4.794175 4.071018 7 N 5.583249 6.090731 4.038558 2.738707 1.908283 8 N 5.634077 6.222702 2.973149 2.936995 2.482607 9 N 2.563037 5.667313 5.355174 4.202372 5.167378 10 N 9.354062 11.797820 12.292403 11.747418 12.725760 11 C 6.834155 6.610744 4.506630 4.000178 3.129432 12 C 6.900790 6.810512 3.004918 4.229310 3.723965 13 C 4.674767 6.145335 2.759839 2.414663 2.475609 14 C 3.358184 4.913048 2.962708 1.379822 1.914649 15 C 3.713594 3.694848 2.420329 2.484793 2.961858 16 C 3.609531 2.337200 3.598728 2.812353 3.200838 17 C 4.722375 1.343727 3.984435 4.133232 4.414726 18 C 5.646686 2.403808 3.560238 5.049289 5.359411 19 C 5.833101 3.575945 2.341465 4.851924 5.129942 20 C 5.126796 4.059441 1.354107 3.792130 4.070786 21 C 2.870049 4.869831 3.257626 2.401663 3.216929 22 C 1.744090 5.042022 4.683791 2.908120 3.875443 23 C 1.715412 6.065287 7.077028 4.513218 5.439960 24 C 2.543862 6.208332 6.676886 4.944743 5.919674 25 C 3.990067 7.230722 7.727471 6.398918 7.376424 26 C 4.707695 8.084733 9.060940 7.371264 8.335127 27 C 6.081495 9.172598 10.102887 8.701566 9.672020 28 C 6.769286 9.493646 9.994004 9.168741 10.147324 29 C 6.299595 8.784862 8.808343 8.415630 9.384827 30 C 4.983984 7.643096 7.597534 7.032098 8.000716 31 C 8.199165 10.752479 11.250056 10.594957 11.573456 32 H 7.348288 6.913419 5.481547 4.582493 3.630790 33 H 7.407090 7.256110 2.722828 4.920364 4.568588 34 H 3.018996 2.587717 4.475009 2.443320 2.843018 35 H 6.279976 2.671054 4.491476 6.024798 6.383383 36 H 3.735303 5.613929 3.060462 3.328287 4.062845 37 H 2.445413 6.676680 8.112296 5.281769 6.153007 38 H 4.433767 8.072398 9.397437 7.233146 8.164635 39 H 6.778372 9.919187 11.115793 9.496812 10.454673 40 H 7.123290 9.274991 8.949855 9.027847 9.979263 41 H 4.916616 7.242967 6.675356 6.577028 7.518389 42 H 5.273352 6.493379 2.225707 3.351813 3.511002 43 H 4.671551 6.974384 3.801275 2.604185 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631976 6.149759 0.000000 10 N 15.705919 14.236571 13.662388 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204708 14.605951 13 C 3.609113 2.433020 1.453472 4.887419 12.313877 14 C 4.484046 2.893493 2.443257 3.775367 11.367908 15 C 4.974075 3.807947 3.319597 3.611050 10.982753 16 C 5.599186 4.308717 4.240187 4.037009 11.148547 17 C 6.198080 5.269850 5.174629 4.841700 11.403540 18 C 6.475144 5.939005 5.545598 5.117057 11.271989 19 C 5.720282 5.424987 4.768228 5.065556 11.466685 20 C 4.817864 4.332865 3.561520 4.532444 11.479150 21 C 5.799716 4.359279 3.772980 2.408598 9.944046 22 C 7.094276 5.403923 5.045812 1.298885 8.870303 23 C 9.187036 7.245254 7.168323 2.302650 7.767993 24 C 9.313553 7.569922 7.251207 1.377489 6.861097 25 C 10.645630 8.982816 8.577722 2.458129 5.386656 26 C 11.820884 10.043163 9.749497 3.742776 4.826613 27 C 13.056427 11.343072 10.980757 4.877947 3.505863 28 C 13.239024 11.693823 11.180687 5.071967 2.591308 29 C 12.209179 10.805585 10.182845 4.218836 3.507076 30 C 10.881578 9.433929 8.844789 2.834656 4.828398 31 C 14.598765 13.098546 12.548488 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203908 33 H 2.148074 3.227087 2.129524 7.349040 14.523701 34 H 5.898963 4.286032 4.496368 4.125115 11.235835 35 H 7.515011 7.021997 6.627651 5.553717 11.027553 36 H 6.057248 4.903718 4.051111 2.561361 9.696421 37 H 10.039074 8.014596 8.054805 3.345516 7.736194 38 H 11.859225 9.957866 9.806439 4.102643 5.627230 39 H 13.964181 12.180577 11.887448 5.843177 3.487070 40 H 12.529888 11.279826 10.551546 4.847626 3.489266 41 H 10.106941 8.806851 8.110562 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952375 12.116595 43 H 4.151384 2.776225 2.082903 5.064233 12.354645 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612094 1.516165 0.000000 15 C 4.733861 4.148417 2.692118 1.562800 0.000000 16 C 5.135423 5.062747 3.899768 2.590203 1.481175 17 C 5.873285 5.756852 4.988721 3.820901 2.452508 18 C 6.446919 5.898200 5.303716 4.366318 2.817750 19 C 5.908795 4.980182 4.497921 3.874426 2.430282 20 C 4.962115 3.929158 3.172672 2.669600 1.471204 21 C 5.507346 4.805588 2.594816 1.469419 1.578237 22 C 6.626135 6.180051 3.870023 2.618386 2.688001 23 C 8.501444 8.398477 6.064268 4.790681 4.901800 24 C 8.810888 8.385427 6.021028 4.834207 4.745739 25 C 10.214051 9.657928 7.295293 6.185320 5.980035 26 C 11.294251 10.884065 8.492242 7.339922 7.191228 27 C 12.587411 12.074362 9.688759 8.585266 8.365408 28 C 12.907222 12.178746 9.850808 8.844019 8.517347 29 C 11.982254 11.103929 8.846903 7.919597 7.529574 30 C 10.617994 9.800999 7.521637 6.551891 6.203122 31 C 14.304297 13.514317 11.206635 10.236485 9.873607 32 H 1.080538 3.135850 4.464264 4.895188 5.516714 33 H 3.149724 1.079865 2.881251 4.052969 4.429374 34 H 5.197872 5.478177 4.174151 2.767360 2.220290 35 H 7.509678 6.948083 6.340769 5.367477 3.807618 36 H 5.982677 4.912567 2.752881 2.177942 2.208630 37 H 9.265397 9.315596 7.003098 5.730339 5.880439 38 H 11.218144 11.004185 8.611635 7.405232 7.360604 39 H 13.435035 13.015383 10.612762 9.482980 9.299249 40 H 12.413950 11.378533 9.215816 8.391889 7.930344 41 H 9.946792 8.985466 6.790994 5.916732 5.504222 42 H 4.147587 2.668041 1.085381 2.173689 2.899330 43 H 3.891548 3.182350 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737817 4.070468 3.646718 2.647995 22 C 3.122321 4.173992 4.696523 4.618987 3.883265 23 C 4.786219 5.660619 6.399999 6.679889 6.159914 24 C 4.871941 5.629619 6.067494 6.226502 5.782658 25 C 6.121212 6.705860 6.956740 7.135480 6.839542 26 C 7.173896 7.732689 8.093652 8.394706 8.132298 27 C 8.379952 8.837833 9.065708 9.362249 9.189586 28 C 8.675983 9.047759 9.053111 9.244798 9.144801 29 C 7.835462 8.194286 8.057942 8.123239 8.022551 30 C 6.531726 6.990758 6.951181 6.992594 6.791893 31 C 10.036769 10.337370 10.259289 10.453198 10.421467 32 H 5.687590 6.360045 7.060134 6.670655 5.822025 33 H 5.510849 6.108055 5.998497 4.906520 3.911574 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391351 4.388036 3.711107 2.720457 37 H 5.619651 6.443307 7.270283 7.651883 7.172027 38 H 7.210871 7.831758 8.375057 8.754558 8.441072 39 H 9.229885 9.681176 9.979925 10.342320 10.178107 40 H 8.337580 8.617632 8.304243 8.276515 8.242146 41 H 5.999802 6.446811 6.264022 6.158142 5.942499 42 H 4.300112 5.231668 5.249866 4.237856 2.939468 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346272 9.049095 9.481729 10.915902 33 H 5.014365 6.460998 8.788465 8.612002 9.788734 34 H 2.959982 3.087629 4.335747 4.719740 6.058482 35 H 4.902220 5.340559 6.806815 6.389177 7.097560 36 H 1.084787 2.123879 4.473734 3.903872 4.933688 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453727 3.723104 4.037300 2.672252 2.142747 42 H 2.761017 4.149892 6.478415 6.206921 7.348790 43 H 3.054079 4.067475 6.032201 6.075731 7.344315 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252098 13.650151 12.783014 11.407889 33 H 11.075738 12.195945 12.177831 11.026705 9.779173 34 H 6.969124 8.247114 8.713341 8.012035 6.689541 35 H 8.171649 9.030383 8.948803 7.984096 7.003241 36 H 6.264245 7.322204 7.297143 6.197582 4.909182 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628214 9.735044 9.742252 8.635601 7.371088 43 H 8.468418 9.671510 9.894846 8.958984 7.647893 31 32 33 34 35 31 C 0.000000 32 H 15.061728 0.000000 33 H 13.464789 4.164852 0.000000 34 H 10.104885 5.615486 6.075251 0.000000 35 H 10.069638 8.092428 6.992965 4.187331 0.000000 36 H 8.611044 6.910828 4.891511 3.968929 5.151657 37 H 6.630389 9.733332 9.761094 5.043110 7.621781 38 H 4.579740 11.774683 11.296368 6.846422 8.506000 39 H 2.672691 14.056938 13.177978 9.017507 9.920828 40 H 2.673503 13.263412 11.200781 8.633010 8.174052 41 H 4.595034 10.788725 8.889316 6.303653 6.364914 42 H 11.044056 5.197641 2.576499 4.785608 6.232284 43 H 11.248741 4.794999 3.549546 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628212 2.245095 0.000000 39 H 8.326088 4.696558 2.451927 0.000000 40 H 6.506371 6.336502 4.950084 4.296198 0.000000 41 H 4.090022 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481375 8.878841 10.711915 8.882097 43 H 3.188510 6.905882 8.533005 10.555680 9.373357 41 42 43 41 H 0.000000 42 H 6.532811 0.000000 43 H 6.992960 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193395 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8031998149 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000008 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3435 1154. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 128. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1169 219. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001067 0.000000194 -0.000000442 2 9 0.000000450 0.000001887 -0.000000430 3 9 0.000001334 -0.000000288 0.000000553 4 8 -0.000000620 -0.000000077 -0.000000094 5 1 -0.000000515 -0.000000089 -0.000000186 6 7 0.000000650 -0.000000521 0.000000409 7 7 -0.000000097 -0.000000471 0.000000098 8 7 0.000000405 -0.000000643 0.000000337 9 7 -0.000000152 -0.000000196 -0.000000014 10 7 -0.000000345 -0.000000199 -0.000000081 11 6 0.000000221 -0.000000157 0.000000060 12 6 0.000000714 -0.000000681 0.000000435 13 6 0.000000083 -0.000000843 0.000000318 14 6 0.000000045 -0.000000268 0.000000091 15 6 0.000000329 0.000000142 0.000000071 16 6 0.000000303 0.000000848 -0.000000181 17 6 0.000000931 0.000001425 -0.000000080 18 6 0.000001231 0.000001147 0.000000055 19 6 0.000001419 0.000000872 0.000000323 20 6 0.000001283 0.000000057 0.000000408 21 6 0.000000040 -0.000000297 0.000000160 22 6 -0.000000347 -0.000000135 -0.000000102 23 6 -0.000001211 0.000000149 -0.000000467 24 6 -0.000000690 0.000000027 -0.000000269 25 6 -0.000000642 -0.000000030 -0.000000217 26 6 -0.000001134 0.000000114 -0.000000376 27 6 -0.000001025 0.000000180 -0.000000372 28 6 -0.000000489 -0.000000101 -0.000000126 29 6 -0.000000059 -0.000000344 0.000000166 30 6 -0.000000092 -0.000000201 0.000000066 31 6 -0.000000399 -0.000000195 -0.000000216 32 1 -0.000000043 -0.000000021 0.000000006 33 1 0.000001168 -0.000000953 0.000000697 34 1 -0.000000177 0.000000972 -0.000000368 35 1 0.000001587 0.000001577 0.000000045 36 1 0.000000389 -0.000000601 0.000000307 37 1 -0.000001610 0.000000309 -0.000000662 38 1 -0.000001544 0.000000249 -0.000000631 39 1 -0.000001403 0.000000200 -0.000000571 40 1 0.000000417 -0.000000440 0.000000266 41 1 0.000000284 -0.000000357 0.000000201 42 1 0.000000587 -0.000001026 0.000000513 43 1 -0.000000209 -0.000001215 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000051 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 88 104 106 175 DE= -1.32D-11 DEPred=-3.85D-12 R= 3.43D+00 Trust test= 3.43D+00 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00147 0.00263 0.00309 0.00465 0.00762 Eigenvalues --- 0.01129 0.01330 0.01562 0.01649 0.01832 Eigenvalues --- 0.01901 0.02001 0.02027 0.02057 0.02092 Eigenvalues --- 0.02120 0.02168 0.02173 0.02202 0.02219 Eigenvalues --- 0.02234 0.02242 0.02281 0.02327 0.02408 Eigenvalues --- 0.02490 0.02533 0.02595 0.02610 0.02751 Eigenvalues --- 0.03478 0.03726 0.03930 0.04916 0.05608 Eigenvalues --- 0.05703 0.05932 0.06497 0.06746 0.07561 Eigenvalues --- 0.07970 0.08585 0.09183 0.10002 0.11877 Eigenvalues --- 0.13111 0.13795 0.15272 0.15730 0.15859 Eigenvalues --- 0.15928 0.15972 0.16000 0.16021 0.16098 Eigenvalues --- 0.16390 0.17670 0.19449 0.20665 0.21154 Eigenvalues --- 0.21986 0.22281 0.22492 0.22941 0.23552 Eigenvalues --- 0.23968 0.24077 0.24412 0.24873 0.24929 Eigenvalues --- 0.25008 0.25910 0.26109 0.27118 0.28581 Eigenvalues --- 0.29048 0.29733 0.31168 0.31715 0.32377 Eigenvalues --- 0.33164 0.34094 0.34498 0.34794 0.35052 Eigenvalues --- 0.35247 0.35318 0.35393 0.35467 0.35496 Eigenvalues --- 0.35574 0.35616 0.35681 0.35909 0.35988 Eigenvalues --- 0.36076 0.36251 0.36757 0.40324 0.42418 Eigenvalues --- 0.42739 0.43428 0.45542 0.46331 0.46446 Eigenvalues --- 0.47163 0.48362 0.48755 0.49218 0.49697 Eigenvalues --- 0.51077 0.51741 0.51861 0.53333 0.54464 Eigenvalues --- 0.55007 0.56050 0.59247 0.59845 0.64740 Eigenvalues --- 0.67113 0.77274 1.22943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.83252028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46668631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 -0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 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0.00000 2.57971 R35 2.03996 0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 -0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 -0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28106 A8 1.95535 0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15876 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 -0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 -0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 -0.00000 -0.00000 2.12810 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0.00000 0.00001 0.00001 -2.06082 D59 -0.20589 -0.00000 0.00000 -0.00000 -0.00000 -0.20589 D60 -2.56108 -0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 -0.00000 0.00000 -0.00000 -0.00000 2.31623 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02055 0.00000 0.00000 0.00000 0.00000 -0.02054 D66 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 D67 -2.83982 0.00000 0.00000 0.00000 0.00000 -2.83982 D68 0.48938 0.00000 0.00000 0.00000 0.00000 0.48939 D69 0.49329 -0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46068 -0.00000 0.00000 -0.00000 -0.00000 -2.46069 D71 -0.26551 0.00000 0.00000 0.00000 0.00000 -0.26550 D72 2.67514 0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74838 -0.00000 0.00000 -0.00000 -0.00000 2.74837 D74 -0.24435 -0.00000 0.00000 -0.00000 -0.00000 -0.24435 D75 -0.10657 -0.00000 0.00000 -0.00004 -0.00004 -0.10661 D76 3.00918 -0.00000 0.00000 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0.00000 0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D99 3.13994 -0.00000 0.00000 0.00001 0.00001 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000413 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-4.357202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704778 5.287725 7.303577 2 9 0 -1.133247 7.890897 3.766116 3 9 0 3.822550 9.715671 3.919566 4 8 0 3.136788 5.682800 4.877101 5 1 0 3.383889 5.429992 3.961557 6 7 0 5.344246 7.383678 0.976047 7 7 0 4.519379 5.987252 2.532680 8 7 0 5.005899 7.108947 3.116852 9 7 0 2.010129 7.549715 8.469477 10 7 0 -0.422566 9.362513 15.450293 11 6 0 4.742494 6.202927 1.250448 12 6 0 5.487692 7.927091 2.170919 13 6 0 4.928922 7.269590 4.559368 14 6 0 3.522457 6.995640 5.054912 15 6 0 2.375999 8.048005 4.911720 16 6 0 1.037587 7.525790 4.551407 17 6 0 0.081552 8.356543 4.102332 18 6 0 0.274753 9.788438 4.207895 19 6 0 1.550840 10.215971 4.186941 20 6 0 2.585920 9.400610 4.372431 21 6 0 3.025123 7.624247 6.286457 22 6 0 2.275296 6.935015 7.356402 23 6 0 1.066962 5.490209 8.883080 24 6 0 1.322285 6.746511 9.352205 25 6 0 0.939917 7.292743 10.667432 26 6 0 0.257066 6.517421 11.611056 27 6 0 -0.095540 7.044580 12.840444 28 6 0 0.233033 8.368264 13.148873 29 6 0 0.915325 9.152595 12.215241 30 6 0 1.262948 8.615092 10.987801 31 6 0 -0.129833 8.918735 14.422303 32 1 0 4.461295 5.483650 0.494717 33 1 0 5.921426 8.890545 2.393944 34 1 0 0.833442 6.470091 4.665965 35 1 0 -0.580767 10.406671 4.473346 36 1 0 3.628588 8.430217 6.690196 37 1 0 0.550477 4.677674 9.371297 38 1 0 -0.004345 5.489196 11.389725 39 1 0 -0.624333 6.436112 13.564790 40 1 0 1.169734 10.178618 12.454708 41 1 0 1.791275 9.216159 10.258746 42 1 0 5.264812 8.271484 4.807234 43 1 0 5.590752 6.540372 5.033399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229198 0.000000 3 F 5.961811 5.283301 0.000000 4 O 2.845088 4.933880 4.201332 0.000000 5 H 3.742827 5.147695 4.308275 0.981423 0.000000 6 N 7.594497 7.071044 4.051920 4.794171 4.071014 7 N 5.583259 6.090764 4.038580 2.738715 1.908289 8 N 5.634085 6.222708 2.973158 2.936996 2.482606 9 N 2.563037 5.667347 5.355177 4.202368 5.167377 10 N 9.354061 11.797911 12.292412 11.747411 12.725756 11 C 6.834156 6.610761 4.506646 4.000179 3.129432 12 C 6.900788 6.810491 3.004909 4.229304 3.723960 13 C 4.674782 6.145336 2.759839 2.414664 2.475606 14 C 3.358188 4.913050 2.962707 1.379822 1.914649 15 C 3.713579 3.694847 2.420328 2.484792 2.961865 16 C 3.609504 2.337200 3.598725 2.812354 3.200848 17 C 4.722337 1.343728 3.984432 4.133235 4.414742 18 C 5.646648 2.403808 3.560237 5.049291 5.359427 19 C 5.833072 3.575945 2.341465 4.851927 5.129957 20 C 5.126778 4.059440 1.354106 3.792131 4.070796 21 C 2.870049 4.869831 3.257624 2.401660 3.216929 22 C 1.744089 5.042026 4.683790 2.908118 3.875442 23 C 1.715412 6.065273 7.077024 4.513218 5.439960 24 C 2.543862 6.208352 6.676885 4.944741 5.919672 25 C 3.990067 7.230765 7.727474 6.398914 7.376422 26 C 4.707695 8.084706 9.060932 7.371264 8.335128 27 C 6.081495 9.172596 10.102882 8.701565 9.672020 28 C 6.769286 9.493720 9.994010 9.168736 10.147320 29 C 6.299595 8.785001 8.808362 8.415621 9.384822 30 C 4.983984 7.643229 7.597552 7.032089 8.000711 31 C 8.199164 10.752563 11.250064 10.594951 11.573452 32 H 7.348289 6.913450 5.481568 4.582496 3.630793 33 H 7.407086 7.256070 2.722799 4.920356 4.568580 34 H 3.018976 2.587717 4.475005 2.443319 2.843023 35 H 6.279931 2.671054 4.491476 6.024798 6.383398 36 H 3.735309 5.613927 3.060459 3.328285 4.062844 37 H 2.445412 6.676659 8.112290 5.281769 6.153007 38 H 4.433767 8.072298 9.397419 7.233150 8.164638 39 H 6.778372 9.919143 11.115782 9.496812 10.454674 40 H 7.123290 9.275183 8.949883 9.027836 9.979256 41 H 4.916615 7.243162 6.675387 6.577016 7.518382 42 H 5.273366 6.493376 2.225702 3.351814 3.511000 43 H 4.671576 6.974387 3.801274 2.604189 2.692960 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203377 6.631982 6.149756 0.000000 10 N 15.705912 14.236570 13.662377 7.611572 0.000000 11 C 1.353356 1.319247 2.091344 7.835434 15.436852 12 C 1.320452 2.198062 1.340251 7.204699 14.605935 13 C 3.609113 2.433019 1.453472 4.887410 12.313854 14 C 4.484041 2.893502 2.443259 3.775366 11.367904 15 C 4.974066 3.807967 3.319601 3.611065 10.982778 16 C 5.599170 4.308740 4.240189 4.037038 11.148600 17 C 6.198070 5.269882 5.174636 4.841728 11.403609 18 C 6.475142 5.939041 5.545609 5.117078 11.272053 19 C 5.720284 5.425022 4.768241 5.065569 11.466726 20 C 4.817863 4.332893 3.561530 4.532453 11.479175 21 C 5.799712 4.359289 3.772983 2.408597 9.944044 22 C 7.094271 5.403931 5.045813 1.298885 8.870302 23 C 9.187031 7.245262 7.168327 2.302650 7.767993 24 C 9.313548 7.569928 7.251206 1.377489 6.861096 25 C 10.645625 8.982820 8.577718 2.458129 5.386656 26 C 11.820880 10.043172 9.749503 3.742777 4.826613 27 C 13.056423 11.343078 10.980759 4.877946 3.505862 28 C 13.239018 11.693825 11.180678 5.071966 2.591308 29 C 12.209172 10.805582 10.182827 4.218835 3.507075 30 C 10.881572 9.433927 8.844772 2.834655 4.828397 31 C 14.598758 13.098546 12.548478 6.472233 1.157322 32 H 2.149741 2.100067 3.132695 8.594977 16.203917 33 H 2.148073 3.227087 2.129525 7.349024 14.523678 34 H 5.898939 4.286044 4.496364 4.125153 11.235897 35 H 7.515010 7.022033 6.627662 5.553738 11.027631 36 H 6.057246 4.903726 4.051114 2.561353 9.696407 37 H 10.039068 8.014603 8.054809 3.345517 7.736195 38 H 11.859223 9.957880 9.806455 4.102644 5.627229 39 H 13.964177 12.180587 11.887456 5.843177 3.487070 40 H 12.529880 11.279819 10.551521 4.847625 3.489265 41 H 10.106933 8.806844 8.110536 2.454877 5.645765 42 H 3.933511 3.308623 2.067830 4.952366 12.116572 43 H 4.151390 2.776217 2.082902 5.064213 12.354600 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073184 3.612086 1.516165 0.000000 15 C 4.733869 4.148402 2.692117 1.562799 0.000000 16 C 5.135430 5.062726 3.899768 2.590204 1.481175 17 C 5.873303 5.756833 4.988721 3.820902 2.452507 18 C 6.446944 5.898187 5.303717 4.366318 2.817749 19 C 5.908821 4.980172 4.497922 3.874427 2.430282 20 C 4.962134 3.929147 3.172672 2.669600 1.471203 21 C 5.507350 4.805582 2.594816 1.469419 1.578238 22 C 6.626138 6.180044 3.870023 2.618386 2.688003 23 C 8.501445 8.398473 6.064274 4.790684 4.901796 24 C 8.810890 8.385419 6.021024 4.834206 4.745746 25 C 10.214053 9.657919 7.295283 6.185319 5.980049 26 C 11.294253 10.884061 8.492249 7.339924 7.191221 27 C 12.587413 12.074356 9.688760 8.585267 8.365407 28 C 12.907224 12.178733 9.850790 8.844015 8.517368 29 C 11.982256 11.103909 8.846867 7.919590 7.529616 30 C 10.617996 9.800981 7.521602 6.551884 6.203164 31 C 14.304299 13.514302 11.206613 10.236481 9.873630 32 H 1.080538 3.135849 4.464263 4.895192 5.516728 33 H 3.149723 1.079865 2.881252 4.052957 4.429347 34 H 5.197867 5.478152 4.174149 2.767361 2.220291 35 H 7.509704 6.948070 6.340769 5.367477 3.807617 36 H 5.982681 4.912563 2.752881 2.177942 2.208630 37 H 9.265398 9.315592 7.003105 5.730342 5.880433 38 H 11.218147 11.004189 8.611661 7.405239 7.360577 39 H 13.435037 13.015381 10.612773 9.482983 9.299237 40 H 12.413951 11.378508 9.215766 8.391879 7.930401 41 H 9.946793 8.985440 6.790940 5.916721 5.504287 42 H 4.147587 2.668040 1.085381 2.173689 2.899328 43 H 3.891546 3.182358 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412362 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438097 2.726699 2.349249 1.330643 0.000000 21 C 2.640150 3.737816 4.070464 3.646713 2.647992 22 C 3.122328 4.173993 4.696518 4.618982 3.883263 23 C 4.786214 5.660605 6.399978 6.679872 6.159904 24 C 4.871959 5.629634 6.067501 6.226503 5.782660 25 C 6.121243 6.705893 6.956763 7.135493 6.839552 26 C 7.173887 7.732664 8.093618 8.394677 8.132282 27 C 8.379957 8.837828 9.065693 9.362233 9.189578 28 C 8.676029 9.047816 9.053161 9.244829 9.144820 29 C 7.835546 8.194398 8.058053 8.123315 8.022597 30 C 6.531809 6.990867 6.951288 6.992668 6.791938 31 C 10.036820 10.337434 10.259348 10.453235 10.421490 32 H 5.687605 6.360075 7.060171 6.670692 5.822051 33 H 5.510815 6.108017 5.998461 4.906487 3.911544 34 H 1.081342 2.107539 3.396084 3.843922 3.427139 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391347 4.388028 3.711098 2.720451 37 H 5.619642 6.443288 7.270258 7.651863 7.172016 38 H 7.210820 7.831676 8.374966 8.754490 8.441033 39 H 9.229866 9.681138 9.979876 10.342280 10.178085 40 H 8.337692 8.617788 8.304406 8.276630 8.242213 41 H 5.999925 6.446978 6.264195 6.158267 5.942574 42 H 4.300109 5.231664 5.249861 4.237852 2.939463 43 H 4.683447 5.875086 6.284204 5.526971 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615091 2.219683 1.365124 0.000000 25 C 4.863221 3.588053 2.539525 1.474584 0.000000 26 C 6.102339 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445943 6.306960 5.213025 4.269805 2.795349 29 C 6.475922 5.511396 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821646 7.723130 6.623451 5.703780 4.229335 32 H 6.339480 7.346277 9.049098 9.481735 10.915908 33 H 5.014353 6.460987 8.788457 8.611990 9.788718 34 H 2.959989 3.087645 4.335754 4.719769 6.058523 35 H 4.902214 5.340553 6.806788 6.389182 7.097586 36 H 1.084787 2.123878 4.473735 3.903868 4.933680 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307096 4.853333 2.725980 2.737202 2.160121 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929256 6.142959 5.894767 4.629056 3.402270 41 H 4.453722 3.723102 4.037300 2.672252 2.142747 42 H 2.761019 4.149894 6.478422 6.206917 7.348780 43 H 3.054078 4.067473 6.032210 6.075721 7.344294 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929677 13.252103 13.650159 12.783026 11.407900 33 H 11.075731 12.195935 12.177811 11.026676 9.779145 34 H 6.969127 8.247130 8.713396 8.012122 6.689628 35 H 8.171605 9.030362 8.948862 7.984230 7.003368 36 H 6.264248 7.322203 7.297132 6.197559 4.909159 37 H 2.913293 4.249066 5.290681 5.314701 4.315549 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628224 9.735047 9.742233 8.635564 7.371051 43 H 8.468429 9.671509 9.894809 8.958916 7.647827 31 32 33 34 35 31 C 0.000000 32 H 15.061737 0.000000 33 H 13.464767 4.164851 0.000000 34 H 10.104944 5.615487 6.075216 0.000000 35 H 10.069709 8.092467 6.992930 4.187332 0.000000 36 H 8.611031 6.910834 4.891502 3.968935 5.151647 37 H 6.630391 9.733333 9.761087 5.043112 7.621748 38 H 4.579740 11.774683 11.296371 6.846385 8.505887 39 H 2.672691 14.056941 13.177973 9.017502 9.920765 40 H 2.673502 13.263427 11.200744 8.633121 8.174252 41 H 4.595033 10.788739 8.889279 6.303772 6.365120 42 H 11.044034 5.197640 2.576499 4.785606 6.232279 43 H 11.248699 4.794994 3.549560 4.771996 7.304079 36 37 38 39 40 36 H 0.000000 37 H 5.544785 0.000000 38 H 6.628225 2.245093 0.000000 39 H 8.326093 4.696558 2.451926 0.000000 40 H 6.506340 6.336504 4.950084 4.296197 0.000000 41 H 4.089984 4.788005 4.288779 4.949116 2.476871 42 H 2.499595 7.481384 8.878870 10.711928 8.882043 43 H 3.188507 6.905894 8.533050 10.555698 9.373263 41 42 43 41 H 0.000000 42 H 6.532752 0.000000 43 H 6.992861 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193380 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8025020927 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000031 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1037 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1768 1234. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 5 cycles NFock= 5 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 -0.000001040 0.000000156 -0.000000355 2 9 0.000000890 0.000002096 -0.000000361 3 9 0.000001527 0.000000064 0.000000464 4 8 -0.000000294 -0.000000134 -0.000000618 5 1 -0.000000666 -0.000000166 -0.000000161 6 7 0.000000666 -0.000000487 0.000000738 7 7 -0.000000197 -0.000000223 -0.000000053 8 7 -0.000000046 -0.000000561 0.000000707 9 7 -0.000000366 -0.000000140 -0.000000264 10 7 -0.000000453 -0.000000018 0.000000284 11 6 0.000000159 -0.000000520 0.000000036 12 6 0.000000988 -0.000000716 0.000000172 13 6 0.000000545 -0.000000903 0.000000400 14 6 -0.000000315 -0.000000242 0.000000275 15 6 0.000000719 -0.000000082 0.000000266 16 6 0.000000113 0.000001089 -0.000000156 17 6 0.000000378 0.000000967 -0.000000281 18 6 0.000001451 0.000001531 0.000000204 19 6 0.000001511 0.000000386 0.000000289 20 6 0.000000779 0.000000320 0.000000249 21 6 0.000000308 -0.000000066 -0.000000155 22 6 -0.000000247 -0.000000081 -0.000000076 23 6 -0.000001191 0.000000115 -0.000000528 24 6 -0.000000719 -0.000000070 -0.000000055 25 6 -0.000000628 -0.000000116 -0.000000200 26 6 -0.000001127 0.000000125 -0.000000505 27 6 -0.000001050 -0.000000119 -0.000000378 28 6 -0.000000465 -0.000000095 -0.000000128 29 6 0.000000053 -0.000000191 -0.000000112 30 6 -0.000000041 -0.000000221 0.000000073 31 6 -0.000000408 -0.000000279 -0.000000278 32 1 -0.000000123 -0.000000040 -0.000000018 33 1 0.000001150 -0.000000911 0.000000799 34 1 -0.000000223 0.000000898 -0.000000282 35 1 0.000001570 0.000001506 0.000000025 36 1 0.000000357 -0.000000650 0.000000440 37 1 -0.000001604 0.000000374 -0.000000609 38 1 -0.000001500 0.000000305 -0.000000600 39 1 -0.000001377 0.000000202 -0.000000514 40 1 0.000000356 -0.000000401 0.000000282 41 1 0.000000220 -0.000000373 0.000000180 42 1 0.000000552 -0.000001108 0.000000548 43 1 -0.000000211 -0.000001221 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 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 0.000000675 RMS 0.000000117 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 88 106 176 DE= -3.23D-11 DEPred=-4.36D-11 R= 7.41D-01 Trust test= 7.41D-01 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00166 0.00267 0.00316 0.00464 0.00767 Eigenvalues --- 0.01125 0.01330 0.01563 0.01651 0.01832 Eigenvalues --- 0.01901 0.02001 0.02029 0.02058 0.02092 Eigenvalues --- 0.02120 0.02168 0.02174 0.02202 0.02219 Eigenvalues --- 0.02234 0.02242 0.02282 0.02328 0.02415 Eigenvalues --- 0.02494 0.02533 0.02596 0.02610 0.02753 Eigenvalues --- 0.03526 0.03730 0.03929 0.04925 0.05612 Eigenvalues --- 0.05703 0.05937 0.06504 0.06746 0.07559 Eigenvalues --- 0.07976 0.08586 0.09183 0.09993 0.11885 Eigenvalues --- 0.13114 0.13857 0.15274 0.15730 0.15860 Eigenvalues --- 0.15929 0.15972 0.16000 0.16021 0.16099 Eigenvalues --- 0.16395 0.17686 0.19495 0.20703 0.21170 Eigenvalues --- 0.21987 0.22279 0.22523 0.22956 0.23563 Eigenvalues --- 0.23971 0.24077 0.24412 0.24873 0.24931 Eigenvalues --- 0.25014 0.25913 0.26127 0.27156 0.28597 Eigenvalues --- 0.29052 0.29733 0.31169 0.31715 0.32385 Eigenvalues --- 0.33164 0.34097 0.34502 0.34800 0.35053 Eigenvalues --- 0.35249 0.35318 0.35395 0.35467 0.35496 Eigenvalues --- 0.35583 0.35615 0.35682 0.35905 0.35989 Eigenvalues --- 0.36076 0.36252 0.36758 0.40330 0.42413 Eigenvalues --- 0.42739 0.43466 0.45585 0.46339 0.46457 Eigenvalues --- 0.47172 0.48360 0.48762 0.49229 0.49694 Eigenvalues --- 0.51091 0.51744 0.51863 0.53324 0.54451 Eigenvalues --- 0.55016 0.56050 0.59264 0.59837 0.64751 Eigenvalues --- 0.67142 0.77931 1.23024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-7.40639141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54357 0.45643 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 -0.00000 -0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 0.00000 -0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 -0.00000 0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.297056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704790 5.287717 7.303582 2 9 0 -1.133241 7.890926 3.766125 3 9 0 3.822571 9.715667 3.919577 4 8 0 3.136777 5.682797 4.877095 5 1 0 3.383869 5.429994 3.961547 6 7 0 5.344243 7.383675 0.976044 7 7 0 4.519352 5.987256 2.532669 8 7 0 5.005892 7.108939 3.116848 9 7 0 2.010129 7.549711 8.469476 10 7 0 -0.422589 9.362519 15.450282 11 6 0 4.742470 6.202933 1.250439 12 6 0 5.487700 7.927080 2.170919 13 6 0 4.928923 7.269574 4.559365 14 6 0 3.522457 6.995634 5.054912 15 6 0 2.376007 8.048008 4.911727 16 6 0 1.037590 7.525805 4.551417 17 6 0 0.081562 8.356564 4.102340 18 6 0 0.274774 9.788457 4.207902 19 6 0 1.550863 10.215981 4.186948 20 6 0 2.585937 9.400613 4.372439 21 6 0 3.025131 7.624240 6.286460 22 6 0 2.275301 6.935010 7.356404 23 6 0 1.066972 5.490202 8.883084 24 6 0 1.322288 6.746507 9.352206 25 6 0 0.939916 7.292741 10.667432 26 6 0 0.257110 6.517403 11.611075 27 6 0 -0.095501 7.044563 12.840461 28 6 0 0.233020 8.368265 13.148867 29 6 0 0.915268 9.152612 12.215215 30 6 0 1.262897 8.615107 10.987779 31 6 0 -0.129852 8.918739 14.422295 32 1 0 4.461257 5.483665 0.494704 33 1 0 5.921451 8.890524 2.393949 34 1 0 0.833436 6.470107 4.665977 35 1 0 -0.580742 10.406697 4.473353 36 1 0 3.628604 8.430203 6.690201 37 1 0 0.550486 4.677668 9.371302 38 1 0 -0.004258 5.489163 11.389762 39 1 0 -0.624259 6.436083 13.564822 40 1 0 1.169637 10.178650 12.454665 41 1 0 1.791190 9.216186 10.258708 42 1 0 5.264824 8.271463 4.807236 43 1 0 5.590747 6.540346 5.033389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229218 0.000000 3 F 5.961814 5.283303 0.000000 4 O 2.845087 4.933877 4.201332 0.000000 5 H 3.742827 5.147685 4.308272 0.981423 0.000000 6 N 7.594498 7.071043 4.051920 4.794172 4.071014 7 N 5.583254 6.090746 4.038572 2.738711 1.908285 8 N 5.634081 6.222702 2.973155 2.936995 2.482606 9 N 2.563037 5.667338 5.355174 4.202370 5.167378 10 N 9.354062 11.797887 12.292407 11.747414 12.725758 11 C 6.834155 6.610747 4.506641 4.000178 3.129431 12 C 6.900788 6.810495 3.004913 4.229306 3.723961 13 C 4.674775 6.145334 2.759839 2.414663 2.475607 14 C 3.358186 4.913048 2.962707 1.379822 1.914649 15 C 3.713585 3.694847 2.420329 2.484793 2.961862 16 C 3.609516 2.337200 3.598727 2.812353 3.200843 17 C 4.722355 1.343728 3.984434 4.133233 4.414733 18 C 5.646667 2.403808 3.560238 5.049290 5.359418 19 C 5.833086 3.575945 2.341465 4.851926 5.129950 20 C 5.126786 4.059440 1.354107 3.792131 4.070791 21 C 2.870049 4.869832 3.257623 2.401662 3.216929 22 C 1.744089 5.042027 4.683789 2.908119 3.875443 23 C 1.715412 6.065285 7.077025 4.513218 5.439960 24 C 2.543862 6.208351 6.676884 4.944742 5.919673 25 C 3.990067 7.230756 7.727471 6.398916 7.376424 26 C 4.707695 8.084731 9.060935 7.371264 8.335128 27 C 6.081495 9.172612 10.102883 8.701565 9.672020 28 C 6.769286 9.493701 9.994006 9.168738 10.147322 29 C 6.299595 8.784951 8.808352 8.415625 9.384824 30 C 4.983984 7.643180 7.597542 7.032093 8.000713 31 C 8.199165 10.752541 11.250059 10.594953 11.573454 32 H 7.348288 6.913430 5.481561 4.582494 3.630791 33 H 7.407087 7.256082 2.722810 4.920358 4.568583 34 H 3.018984 2.587717 4.475008 2.443319 2.843021 35 H 6.279953 2.671054 4.491476 6.024798 6.383390 36 H 3.735307 5.613930 3.060457 3.328286 4.062845 37 H 2.445412 6.676674 8.112292 5.281769 6.153008 38 H 4.433767 8.072355 9.397426 7.233149 8.164637 39 H 6.778372 9.919178 11.115787 9.496812 10.454674 40 H 7.123290 9.275109 8.949868 9.027841 9.979259 41 H 4.916615 7.243083 6.675371 6.577021 7.518386 42 H 5.273360 6.493377 2.225704 3.351813 3.511001 43 H 4.671565 6.974384 3.801274 2.604186 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631979 6.149757 0.000000 10 N 15.705914 14.236570 13.662380 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835433 15.436851 12 C 1.320452 2.198062 1.340252 7.204702 14.605941 13 C 3.609113 2.433019 1.453472 4.887413 12.313862 14 C 4.484043 2.893498 2.443258 3.775366 11.367905 15 C 4.974069 3.807958 3.319599 3.611059 10.982770 16 C 5.599174 4.308728 4.240187 4.037028 11.148583 17 C 6.198069 5.269865 5.174630 4.841721 11.403591 18 C 6.475137 5.939022 5.545602 5.117075 11.272039 19 C 5.720279 5.425005 4.768233 5.065567 11.466718 20 C 4.817862 4.332881 3.561525 4.532450 11.479167 21 C 5.799713 4.359284 3.772982 2.408598 9.944045 22 C 7.094273 5.403927 5.045812 1.298885 8.870302 23 C 9.187033 7.245258 7.168325 2.302650 7.767993 24 C 9.313549 7.569925 7.251206 1.377489 6.861097 25 C 10.645626 8.982818 8.577719 2.458129 5.386656 26 C 11.820881 10.043167 9.749499 3.742776 4.826613 27 C 13.056424 11.343075 10.980756 4.877946 3.505863 28 C 13.239019 11.693823 11.180680 5.071967 2.591308 29 C 12.209174 10.805582 10.182834 4.218836 3.507075 30 C 10.881574 9.433927 8.844779 2.834656 4.828398 31 C 14.598760 13.098545 12.548481 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594973 16.203912 33 H 2.148073 3.227087 2.129524 7.349030 14.523686 34 H 5.898948 4.286038 4.496365 4.125137 11.235875 35 H 7.515004 7.022014 6.627654 5.553737 11.027615 36 H 6.057246 4.903723 4.051113 2.561356 9.696412 37 H 10.039070 8.014600 8.054807 3.345517 7.736195 38 H 11.859223 9.957873 9.806446 4.102644 5.627230 39 H 13.964178 12.180582 11.887451 5.843177 3.487070 40 H 12.529883 11.279822 10.551531 4.847625 3.489266 41 H 10.106935 8.806846 8.110547 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952370 12.116579 43 H 4.151387 2.776220 2.082902 5.064221 12.354616 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612089 1.516165 0.000000 15 C 4.733865 4.148407 2.692118 1.562800 0.000000 16 C 5.135424 5.062733 3.899768 2.590203 1.481175 17 C 5.873290 5.756837 4.988720 3.820901 2.452507 18 C 6.446928 5.898188 5.303716 4.366318 2.817749 19 C 5.908807 4.980173 4.497921 3.874427 2.430282 20 C 4.962125 3.929150 3.172672 2.669600 1.471204 21 C 5.507348 4.805584 2.594816 1.469419 1.578238 22 C 6.626136 6.180046 3.870023 2.618386 2.688002 23 C 8.501444 8.398474 6.064271 4.790682 4.901798 24 C 8.810888 8.385422 6.021025 4.834206 4.745744 25 C 10.214052 9.657922 7.295286 6.185319 5.980044 26 C 11.294252 10.884062 8.492244 7.339923 7.191227 27 C 12.587411 12.074357 9.688758 8.585266 8.365410 28 C 12.907223 12.178738 9.850796 8.844017 8.517361 29 C 11.982254 11.103917 8.846882 7.919593 7.529599 30 C 10.617995 9.800988 7.521617 6.551887 6.203147 31 C 14.304297 13.514307 11.206621 10.236482 9.873622 32 H 1.080538 3.135850 4.464263 4.895190 5.516721 33 H 3.149723 1.079865 2.881252 4.052962 4.429357 34 H 5.197868 5.478161 4.174150 2.767360 2.220291 35 H 7.509687 6.948071 6.340769 5.367478 3.807618 36 H 5.982679 4.912564 2.752881 2.177942 2.208630 37 H 9.265397 9.315593 7.003101 5.730341 5.880437 38 H 11.218145 11.004186 8.611648 7.405235 7.360591 39 H 13.435035 13.015381 10.612766 9.482981 9.299245 40 H 12.413950 11.378518 9.215787 8.391883 7.930377 41 H 9.946792 8.985451 6.790964 5.916726 5.504259 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891546 3.182355 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726699 2.349249 1.330643 0.000000 21 C 2.640149 3.737817 4.070467 3.646716 2.647993 22 C 3.122326 4.173995 4.696524 4.618986 3.883264 23 C 4.786218 5.660616 6.399992 6.679883 6.159909 24 C 4.871954 5.629634 6.067505 6.226507 5.782661 25 C 6.121233 6.705886 6.956762 7.135493 6.839550 26 C 7.173896 7.732685 8.093644 8.394697 8.132292 27 C 8.379961 8.837842 9.065712 9.362248 9.189585 28 C 8.676014 9.047802 9.053151 9.244823 9.144815 29 C 7.835514 8.194358 8.058015 8.123289 8.022579 30 C 6.531776 6.990827 6.951250 6.992641 6.791920 31 C 10.036803 10.337417 10.259335 10.453228 10.421483 32 H 5.687596 6.360057 7.060150 6.670672 5.822039 33 H 5.510827 6.108029 5.998472 4.906497 3.911555 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391350 4.388034 3.711103 2.720454 37 H 5.619648 6.443301 7.270274 7.651875 7.172022 38 H 7.210848 7.831722 8.375017 8.754527 8.441053 39 H 9.229881 9.681166 9.979911 10.342307 10.178099 40 H 8.337647 8.617728 8.304344 8.276586 8.242185 41 H 5.999873 6.446910 6.264126 6.158216 5.942541 42 H 4.300111 5.231666 5.249864 4.237855 2.939466 43 H 4.683446 5.875085 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339476 7.346274 9.049096 9.481732 10.915905 33 H 5.014357 6.460991 8.788460 8.611994 9.788723 34 H 2.959986 3.087638 4.335752 4.719758 6.058508 35 H 4.902219 5.340560 6.806807 6.389188 7.097587 36 H 1.084787 2.123878 4.473734 3.903869 4.933683 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402271 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761019 4.149893 6.478419 6.206918 7.348783 43 H 3.054079 4.067474 6.032205 6.075725 7.344302 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252100 13.650155 12.783020 11.407894 33 H 11.075733 12.195937 12.177818 11.026687 9.779156 34 H 6.969130 8.247127 8.713376 8.012086 6.689592 35 H 8.171639 9.030388 8.948853 7.984185 7.003324 36 H 6.264245 7.322203 7.297136 6.197568 4.909168 37 H 2.913293 4.249066 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628218 9.735043 9.742239 8.635579 7.371066 43 H 8.468421 9.671506 9.894822 8.958944 7.647855 31 32 33 34 35 31 C 0.000000 32 H 15.061733 0.000000 33 H 13.464775 4.164851 0.000000 34 H 10.104923 5.615485 6.075230 0.000000 35 H 10.069696 8.092444 6.992940 4.187331 0.000000 36 H 8.611036 6.910831 4.891505 3.968932 5.151655 37 H 6.630390 9.733332 9.761089 5.043113 7.621769 38 H 4.579740 11.774683 11.296368 6.846406 8.505951 39 H 2.672691 14.056940 13.177973 9.017509 9.920811 40 H 2.673502 13.263420 11.200759 8.633075 8.174178 41 H 4.595033 10.788733 8.889294 6.303720 6.365039 42 H 11.044041 5.197641 2.576499 4.785607 6.232283 43 H 11.248714 4.794996 3.549555 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628218 2.245094 0.000000 39 H 8.326089 4.696558 2.451927 0.000000 40 H 6.506353 6.336503 4.950084 4.296197 0.000000 41 H 4.090000 4.788004 4.288778 4.949116 2.476871 42 H 2.499594 7.481379 8.878855 10.711920 8.882065 43 H 3.188509 6.905888 8.533027 10.555687 9.373303 41 42 43 41 H 0.000000 42 H 6.532778 0.000000 43 H 6.992905 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193385 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8026899092 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000018 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 119. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2709 1737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 119. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2766 1243. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 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 -0.000001050 0.000000204 -0.000000400 2 9 0.000000643 0.000001972 -0.000000391 3 9 0.000001426 -0.000000134 0.000000508 4 8 -0.000000480 -0.000000089 -0.000000296 5 1 -0.000000585 -0.000000132 -0.000000181 6 7 0.000000658 -0.000000516 0.000000479 7 7 -0.000000105 -0.000000327 0.000000045 8 7 0.000000188 -0.000000590 0.000000473 9 7 -0.000000206 -0.000000149 -0.000000132 10 7 -0.000000408 -0.000000104 0.000000117 11 6 0.000000161 -0.000000338 0.000000028 12 6 0.000000844 -0.000000721 0.000000448 13 6 0.000000273 -0.000000865 0.000000359 14 6 -0.000000106 -0.000000243 0.000000144 15 6 0.000000487 -0.000000023 0.000000160 16 6 0.000000202 0.000000962 -0.000000183 17 6 0.000000733 0.000001328 -0.000000172 18 6 0.000001266 0.000001223 0.000000153 19 6 0.000001314 0.000000761 0.000000279 20 6 0.000001192 0.000000114 0.000000370 21 6 0.000000161 -0.000000218 0.000000031 22 6 -0.000000315 -0.000000121 -0.000000131 23 6 -0.000001194 0.000000100 -0.000000498 24 6 -0.000000735 -0.000000033 -0.000000183 25 6 -0.000000631 -0.000000059 -0.000000215 26 6 -0.000001175 0.000000098 -0.000000355 27 6 -0.000001009 0.000000253 -0.000000335 28 6 -0.000000517 -0.000000052 -0.000000010 29 6 -0.000000093 -0.000000393 0.000000204 30 6 -0.000000054 -0.000000146 0.000000115 31 6 -0.000000305 -0.000000368 -0.000000575 32 1 -0.000000067 -0.000000021 -0.000000006 33 1 0.000001153 -0.000000927 0.000000727 34 1 -0.000000191 0.000000955 -0.000000335 35 1 0.000001630 0.000001528 0.000000034 36 1 0.000000383 -0.000000616 0.000000360 37 1 -0.000001612 0.000000330 -0.000000634 38 1 -0.000001560 0.000000270 -0.000000648 39 1 -0.000001417 0.000000212 -0.000000603 40 1 0.000000433 -0.000000464 0.000000257 41 1 0.000000303 -0.000000374 0.000000192 42 1 0.000000567 -0.000001075 0.000000522 43 1 -0.000000201 -0.000001216 0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001972 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000069 Search for a local minimum. Step number 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 88 104 106 177 DE= 3.32D-11 DEPred=-2.30D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00086 0.00257 0.00306 0.00455 0.00753 Eigenvalues --- 0.01127 0.01317 0.01555 0.01647 0.01832 Eigenvalues --- 0.01903 0.02002 0.02029 0.02057 0.02089 Eigenvalues --- 0.02120 0.02168 0.02173 0.02202 0.02219 Eigenvalues --- 0.02234 0.02237 0.02282 0.02323 0.02390 Eigenvalues --- 0.02485 0.02532 0.02595 0.02610 0.02744 Eigenvalues --- 0.03490 0.03741 0.03880 0.04887 0.05602 Eigenvalues --- 0.05704 0.05933 0.06457 0.06739 0.07571 Eigenvalues --- 0.07980 0.08580 0.09202 0.09981 0.11893 Eigenvalues --- 0.13073 0.13938 0.15264 0.15731 0.15843 Eigenvalues --- 0.15937 0.15977 0.16000 0.16022 0.16097 Eigenvalues --- 0.16386 0.17705 0.19509 0.20679 0.21172 Eigenvalues --- 0.21979 0.22285 0.22467 0.22974 0.23560 Eigenvalues --- 0.23998 0.24078 0.24412 0.24855 0.24935 Eigenvalues --- 0.25022 0.25915 0.26140 0.27097 0.28656 Eigenvalues --- 0.29121 0.29757 0.31166 0.31696 0.32390 Eigenvalues --- 0.33165 0.34117 0.34513 0.34760 0.35039 Eigenvalues --- 0.35227 0.35330 0.35396 0.35467 0.35503 Eigenvalues --- 0.35587 0.35632 0.35686 0.35921 0.36001 Eigenvalues --- 0.36078 0.36240 0.36855 0.40486 0.42448 Eigenvalues --- 0.42742 0.43275 0.45274 0.46317 0.46431 Eigenvalues --- 0.47114 0.48411 0.48709 0.49093 0.49732 Eigenvalues --- 0.51095 0.51733 0.51886 0.53511 0.54583 Eigenvalues --- 0.55074 0.56047 0.59295 0.59790 0.64632 Eigenvalues --- 0.67208 0.81163 1.27083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-8.25262826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34177 0.65823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 -0.00000 2.55889 R5 1.85462 0.00000 -0.00000 0.00000 -0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 0.00000 2.49529 R9 2.56067 0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 0.00000 2.74666 R13 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-0.00000 -0.00000 -0.00000 -0.00000 0.00181 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.662604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704799 5.287715 7.303585 2 9 0 -1.133245 7.890908 3.766136 3 9 0 3.822560 9.715668 3.919571 4 8 0 3.136786 5.682797 4.877097 5 1 0 3.383876 5.429994 3.961548 6 7 0 5.344243 7.383679 0.976041 7 7 0 4.519356 5.987260 2.532668 8 7 0 5.005892 7.108946 3.116845 9 7 0 2.010132 7.549712 8.469476 10 7 0 -0.422591 9.362522 15.450280 11 6 0 4.742474 6.202936 1.250437 12 6 0 5.487697 7.927086 2.170915 13 6 0 4.928924 7.269581 4.559362 14 6 0 3.522460 6.995635 5.054911 15 6 0 2.376006 8.048005 4.911727 16 6 0 1.037590 7.525796 4.551421 17 6 0 0.081557 8.356551 4.102347 18 6 0 0.274763 9.788445 4.207908 19 6 0 1.550851 10.215973 4.186949 20 6 0 2.585929 9.400610 4.372438 21 6 0 3.025134 7.624241 6.286460 22 6 0 2.275306 6.935010 7.356406 23 6 0 1.066979 5.490201 8.883086 24 6 0 1.322291 6.746507 9.352207 25 6 0 0.939917 7.292742 10.667431 26 6 0 0.257080 6.517415 11.611060 27 6 0 -0.095532 7.044576 12.840446 28 6 0 0.233020 8.368268 13.148865 29 6 0 0.915297 9.152604 12.215227 30 6 0 1.262927 8.615098 10.987791 31 6 0 -0.129853 8.918742 14.422293 32 1 0 4.461264 5.483666 0.494703 33 1 0 5.921445 8.890533 2.393945 34 1 0 0.833441 6.470098 4.665982 35 1 0 -0.580754 10.406682 4.473363 36 1 0 3.628605 8.430206 6.690200 37 1 0 0.550497 4.677665 9.371306 38 1 0 -0.004314 5.489184 11.389737 39 1 0 -0.624314 6.436105 13.564797 40 1 0 1.169690 10.178633 12.454686 41 1 0 1.791244 9.216169 10.258730 42 1 0 5.264820 8.271472 4.807232 43 1 0 5.590752 6.540358 5.033386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229212 0.000000 3 F 5.961815 5.283303 0.000000 4 O 2.845087 4.933878 4.201333 0.000000 5 H 3.742827 5.147685 4.308272 0.981423 0.000000 6 N 7.594500 7.071051 4.051920 4.794174 4.071016 7 N 5.583256 6.090749 4.038571 2.738712 1.908287 8 N 5.634083 6.222704 2.973154 2.936996 2.482607 9 N 2.563037 5.667331 5.355175 4.202370 5.167378 10 N 9.354062 11.797876 12.292407 11.747414 12.725758 11 C 6.834157 6.610754 4.506640 4.000180 3.129433 12 C 6.900790 6.810500 3.004914 4.229307 3.723963 13 C 4.674777 6.145335 2.759840 2.414664 2.475608 14 C 3.358187 4.913049 2.962708 1.379822 1.914649 15 C 3.713584 3.694848 2.420329 2.484793 2.961862 16 C 3.609513 2.337200 3.598726 2.812354 3.200842 17 C 4.722350 1.343728 3.984434 4.133234 4.414733 18 C 5.646662 2.403808 3.560238 5.049290 5.359418 19 C 5.833083 3.575945 2.341465 4.851926 5.129950 20 C 5.126785 4.059441 1.354107 3.792132 4.070791 21 C 2.870049 4.869831 3.257625 2.401662 3.216929 22 C 1.744090 5.042023 4.683790 2.908120 3.875443 23 C 1.715412 6.065275 7.077025 4.513219 5.439961 24 C 2.543862 6.208341 6.676885 4.944743 5.919674 25 C 3.990067 7.230745 7.727471 6.398916 7.376424 26 C 4.707695 8.084697 9.060931 7.371266 8.335129 27 C 6.081495 9.172580 10.102881 8.701567 9.672021 28 C 6.769286 9.493691 9.994006 9.168739 10.147322 29 C 6.299595 8.784961 8.808356 8.415624 9.384824 30 C 4.983984 7.643192 7.597546 7.032092 8.000712 31 C 8.199165 10.752530 11.250059 10.594954 11.573454 32 H 7.348290 6.913437 5.481560 4.582496 3.630793 33 H 7.407089 7.256087 2.722811 4.920360 4.568584 34 H 3.018981 2.587717 4.475007 2.443320 2.843020 35 H 6.279947 2.671054 4.491476 6.024798 6.383390 36 H 3.735307 5.613929 3.060460 3.328286 4.062844 37 H 2.445412 6.676664 8.112292 5.281770 6.153008 38 H 4.433767 8.072302 9.397421 7.233151 8.164639 39 H 6.778373 9.919134 11.115782 9.496814 10.454675 40 H 7.123290 9.275133 8.949874 9.027839 9.979258 41 H 4.916615 7.243116 6.675379 6.577019 7.518384 42 H 5.273361 6.493377 2.225704 3.351813 3.511001 43 H 4.671568 6.974385 3.801274 2.604187 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631980 6.149757 0.000000 10 N 15.705915 14.236570 13.662380 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835434 15.436852 12 C 1.320452 2.198062 1.340252 7.204703 14.605941 13 C 3.609113 2.433019 1.453472 4.887414 12.313862 14 C 4.484044 2.893498 2.443258 3.775367 11.367905 15 C 4.974071 3.807958 3.319598 3.611058 10.982768 16 C 5.599178 4.308730 4.240188 4.037025 11.148579 17 C 6.198075 5.269867 5.174631 4.841715 11.403583 18 C 6.475144 5.939024 5.545603 5.117069 11.272029 19 C 5.720283 5.425006 4.768234 5.065563 11.466711 20 C 4.817864 4.332881 3.561525 4.532449 11.479165 21 C 5.799714 4.359285 3.772982 2.408598 9.944044 22 C 7.094274 5.403928 5.045813 1.298885 8.870302 23 C 9.187035 7.245259 7.168326 2.302650 7.767993 24 C 9.313551 7.569926 7.251207 1.377489 6.861097 25 C 10.645628 8.982819 8.577720 2.458129 5.386656 26 C 11.820883 10.043170 9.749503 3.742777 4.826613 27 C 13.056426 11.343077 10.980760 4.877946 3.505862 28 C 13.239021 11.693824 11.180681 5.071966 2.591308 29 C 12.209175 10.805581 10.182831 4.218835 3.507075 30 C 10.881574 9.433926 8.844776 2.834655 4.828397 31 C 14.598761 13.098546 12.548481 6.472233 1.157322 32 H 2.149741 2.100067 3.132696 8.594975 16.203914 33 H 2.148073 3.227087 2.129524 7.349031 14.523686 34 H 5.898952 4.286039 4.496365 4.125135 11.235872 35 H 7.515011 7.022016 6.627655 5.553728 11.027601 36 H 6.057247 4.903723 4.051112 2.561357 9.696412 37 H 10.039072 8.014602 8.054808 3.345517 7.736195 38 H 11.859226 9.957878 9.806453 4.102644 5.627229 39 H 13.964180 12.180586 11.887457 5.843177 3.487070 40 H 12.529883 11.279819 10.551526 4.847625 3.489266 41 H 10.106935 8.806843 8.110541 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952370 12.116580 43 H 4.151386 2.776220 2.082903 5.064223 12.354618 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073184 3.612090 1.516165 0.000000 15 C 4.733867 4.148409 2.692117 1.562800 0.000000 16 C 5.135428 5.062736 3.899768 2.590203 1.481175 17 C 5.873295 5.756842 4.988721 3.820901 2.452508 18 C 6.446933 5.898193 5.303716 4.366318 2.817749 19 C 5.908809 4.980176 4.497921 3.874427 2.430282 20 C 4.962126 3.929152 3.172672 2.669600 1.471204 21 C 5.507349 4.805585 2.594816 1.469419 1.578238 22 C 6.626138 6.180047 3.870023 2.618386 2.688002 23 C 8.501446 8.398476 6.064273 4.790683 4.901796 24 C 8.810890 8.385423 6.021027 4.834207 4.745742 25 C 10.214053 9.657923 7.295288 6.185320 5.980042 26 C 11.294254 10.884065 8.492251 7.339925 7.191218 27 C 12.587413 12.074360 9.688764 8.585268 8.365403 28 C 12.907224 12.178738 9.850797 8.844017 8.517359 29 C 11.982255 11.103915 8.846878 7.919592 7.529603 30 C 10.617995 9.800987 7.521612 6.551886 6.203151 31 C 14.304299 13.514308 11.206622 10.236482 9.873620 32 H 1.080538 3.135850 4.464263 4.895191 5.516723 33 H 3.149723 1.079865 2.881252 4.052963 4.429359 34 H 5.197871 5.478164 4.174150 2.767360 2.220291 35 H 7.509693 6.948076 6.340768 5.367477 3.807617 36 H 5.982679 4.912564 2.752880 2.177941 2.208630 37 H 9.265399 9.315594 7.003103 5.730341 5.880435 38 H 11.218148 11.004192 8.611659 7.405238 7.360578 39 H 13.435037 13.015385 10.612775 9.482983 9.299234 40 H 12.413950 11.378515 9.215778 8.391882 7.930385 41 H 9.946792 8.985447 6.790953 5.916723 5.504271 42 H 4.147587 2.668041 1.085381 2.173689 2.899328 43 H 3.891546 3.182354 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737816 4.070466 3.646715 2.647993 22 C 3.122324 4.173992 4.696520 4.618984 3.883263 23 C 4.786213 5.660608 6.399984 6.679877 6.159907 24 C 4.871949 5.629625 6.067496 6.226502 5.782658 25 C 6.121228 6.705877 6.956752 7.135487 6.839547 26 C 7.173879 7.732658 8.093615 8.394677 8.132282 27 C 8.379945 8.837817 9.065685 9.362230 9.189576 28 C 8.676009 9.047793 9.053141 9.244817 9.144812 29 C 7.835520 8.194366 8.058023 8.123296 8.022584 30 C 6.531785 6.990838 6.951260 6.992650 6.791926 31 C 10.036799 10.337409 10.259325 10.453222 10.421481 32 H 5.687600 6.360063 7.060155 6.670676 5.822041 33 H 5.510830 6.108033 5.998476 4.906501 3.911557 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324191 36 H 3.479323 4.391350 4.388033 3.711103 2.720455 37 H 5.619644 6.443293 7.270266 7.651870 7.172020 38 H 7.210820 7.831680 8.374974 8.754498 8.441037 39 H 9.229859 9.681132 9.979874 10.342281 10.178085 40 H 8.337661 8.617748 8.304366 8.276603 8.242196 41 H 5.999894 6.446939 6.264157 6.158241 5.942557 42 H 4.300110 5.231665 5.249863 4.237854 2.939465 43 H 4.683446 5.875086 6.284204 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306960 5.213025 4.269805 2.795349 29 C 6.475923 5.511396 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723130 6.623451 5.703780 4.229335 32 H 6.339478 7.346276 9.049098 9.481734 10.915907 33 H 5.014358 6.460992 8.788461 8.611995 9.788724 34 H 2.959985 3.087636 4.335747 4.719754 6.058504 35 H 4.902216 5.340554 6.806796 6.389177 7.097573 36 H 1.084787 2.123878 4.473735 3.903870 4.933684 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307096 4.853333 2.725980 2.737202 2.160120 39 H 8.228264 6.870285 5.066914 4.650972 3.402260 40 H 6.929257 6.142959 5.894766 4.629056 3.402270 41 H 4.453723 3.723102 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478420 6.206919 7.348784 43 H 3.054079 4.067476 6.032209 6.075728 7.344305 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929677 13.252102 13.650157 12.783022 11.407897 33 H 11.075736 12.195940 12.177818 11.026685 9.779153 34 H 6.969114 8.247114 8.713373 8.012093 6.689600 35 H 8.171603 9.030353 8.948838 7.984193 7.003335 36 H 6.264249 7.322206 7.297136 6.197566 4.909165 37 H 2.913293 4.249066 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628224 9.735049 9.742240 8.635574 7.371061 43 H 8.468435 9.671518 9.894825 8.958937 7.647847 31 32 33 34 35 31 C 0.000000 32 H 15.061735 0.000000 33 H 13.464775 4.164851 0.000000 34 H 10.104919 5.615489 6.075232 0.000000 35 H 10.069682 8.092451 6.992945 4.187331 0.000000 36 H 8.611036 6.910832 4.891505 3.968932 5.151652 37 H 6.630390 9.733334 9.761091 5.043108 7.621759 38 H 4.579740 11.774684 11.296374 6.846379 8.505898 39 H 2.672691 14.056941 13.177978 9.017489 9.920764 40 H 2.673502 13.263422 11.200755 8.633088 8.174203 41 H 4.595033 10.788735 8.889289 6.303739 6.365074 42 H 11.044042 5.197641 2.576499 4.785606 6.232281 43 H 11.248716 4.794996 3.549554 4.771995 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544785 0.000000 38 H 6.628225 2.245093 0.000000 39 H 8.326094 4.696558 2.451927 0.000000 40 H 6.506348 6.336504 4.950084 4.296197 0.000000 41 H 4.089993 4.788005 4.288778 4.949116 2.476871 42 H 2.499593 7.481381 8.878867 10.711929 8.882056 43 H 3.188508 6.905892 8.533049 10.555704 9.373289 41 42 43 41 H 0.000000 42 H 6.532765 0.000000 43 H 6.992886 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193387 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028034024 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1683 175. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2496 841. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 4 cycles NFock= 4 Conv=0.40D-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 0.000000191 -0.000000372 2 9 0.000000702 0.000002024 -0.000000379 3 9 0.000001298 -0.000000176 0.000000529 4 8 -0.000000489 -0.000000101 -0.000000450 5 1 -0.000000590 -0.000000153 -0.000000136 6 7 0.000000666 -0.000000465 0.000000570 7 7 -0.000000197 -0.000000305 0.000000066 8 7 0.000000245 -0.000000709 0.000000481 9 7 -0.000000249 -0.000000163 -0.000000085 10 7 -0.000000426 -0.000000079 0.000000145 11 6 0.000000191 -0.000000338 0.000000091 12 6 0.000000835 -0.000000672 0.000000297 13 6 0.000000304 -0.000000817 0.000000336 14 6 -0.000000100 -0.000000306 0.000000200 15 6 0.000000622 0.000000225 0.000000120 16 6 0.000000214 0.000000907 -0.000000156 17 6 0.000000488 0.000001042 -0.000000195 18 6 0.000001461 0.000001506 0.000000061 19 6 0.000001705 0.000000434 0.000000397 20 6 0.000000944 0.000000305 0.000000256 21 6 0.000000145 -0.000000126 0.000000069 22 6 -0.000000260 -0.000000151 -0.000000136 23 6 -0.000001202 0.000000143 -0.000000471 24 6 -0.000000717 -0.000000030 -0.000000191 25 6 -0.000000637 -0.000000075 -0.000000199 26 6 -0.000001099 0.000000126 -0.000000455 27 6 -0.000001032 -0.000000045 -0.000000390 28 6 -0.000000484 -0.000000092 -0.000000134 29 6 0.000000004 -0.000000228 -0.000000028 30 6 -0.000000073 -0.000000240 0.000000048 31 6 -0.000000395 -0.000000246 -0.000000225 32 1 -0.000000100 -0.000000037 -0.000000021 33 1 0.000001183 -0.000000950 0.000000748 34 1 -0.000000208 0.000000900 -0.000000338 35 1 0.000001483 0.000001570 0.000000056 36 1 0.000000341 -0.000000629 0.000000385 37 1 -0.000001591 0.000000347 -0.000000642 38 1 -0.000001505 0.000000282 -0.000000603 39 1 -0.000001371 0.000000196 -0.000000520 40 1 0.000000360 -0.000000404 0.000000272 41 1 0.000000227 -0.000000361 0.000000187 42 1 0.000000584 -0.000001069 0.000000532 43 1 -0.000000224 -0.000001230 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000636 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 0.000000066 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 88 106 178 DE= 4.23D-11 DEPred=-2.66D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00174 0.00271 0.00317 0.00461 0.00767 Eigenvalues --- 0.01123 0.01332 0.01561 0.01652 0.01832 Eigenvalues --- 0.01899 0.02001 0.02028 0.02055 0.02092 Eigenvalues --- 0.02120 0.02168 0.02173 0.02202 0.02219 Eigenvalues --- 0.02234 0.02242 0.02282 0.02327 0.02421 Eigenvalues --- 0.02494 0.02533 0.02596 0.02610 0.02749 Eigenvalues --- 0.03512 0.03737 0.03921 0.04917 0.05625 Eigenvalues --- 0.05704 0.05935 0.06492 0.06745 0.07567 Eigenvalues --- 0.07976 0.08584 0.09193 0.09990 0.11870 Eigenvalues --- 0.13104 0.13893 0.15269 0.15735 0.15852 Eigenvalues --- 0.15926 0.15975 0.16000 0.16022 0.16098 Eigenvalues --- 0.16391 0.17668 0.19497 0.20668 0.21196 Eigenvalues --- 0.21983 0.22282 0.22518 0.22932 0.23549 Eigenvalues --- 0.23945 0.24071 0.24412 0.24844 0.24924 Eigenvalues --- 0.25011 0.25912 0.26125 0.27144 0.28540 Eigenvalues --- 0.29085 0.29725 0.31159 0.31720 0.32403 Eigenvalues --- 0.33155 0.34115 0.34512 0.34795 0.35052 Eigenvalues --- 0.35229 0.35318 0.35395 0.35467 0.35503 Eigenvalues --- 0.35592 0.35617 0.35679 0.35901 0.35998 Eigenvalues --- 0.36078 0.36252 0.36789 0.40456 0.42434 Eigenvalues --- 0.42742 0.43489 0.45461 0.46334 0.46452 Eigenvalues --- 0.47144 0.48398 0.48753 0.49048 0.49720 Eigenvalues --- 0.51098 0.51740 0.51836 0.53395 0.54461 Eigenvalues --- 0.54963 0.56010 0.59300 0.59823 0.64701 Eigenvalues --- 0.67190 0.77955 1.25055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.59820357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62862 0.37138 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 0.00000 1.85462 R6 2.60748 0.00000 -0.00000 0.00000 -0.00000 2.60748 R7 2.55747 0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 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0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000008 0.000004 NO Predicted change in Energy=-6.872289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704795 5.287717 7.303584 2 9 0 -1.133243 7.890915 3.766127 3 9 0 3.822564 9.715668 3.919572 4 8 0 3.136782 5.682797 4.877096 5 1 0 3.383873 5.429995 3.961548 6 7 0 5.344244 7.383677 0.976044 7 7 0 4.519354 5.987259 2.532670 8 7 0 5.005892 7.108943 3.116848 9 7 0 2.010130 7.549713 8.469476 10 7 0 -0.422588 9.362519 15.450283 11 6 0 4.742472 6.202935 1.250439 12 6 0 5.487699 7.927083 2.170918 13 6 0 4.928923 7.269579 4.559364 14 6 0 3.522458 6.995635 5.054912 15 6 0 2.376006 8.048007 4.911726 16 6 0 1.037590 7.525799 4.551418 17 6 0 0.081558 8.356556 4.102341 18 6 0 0.274767 9.788449 4.207901 19 6 0 1.550855 10.215976 4.186945 20 6 0 2.585932 9.400611 4.372437 21 6 0 3.025131 7.624242 6.286460 22 6 0 2.275302 6.935011 7.356405 23 6 0 1.066976 5.490202 8.883086 24 6 0 1.322289 6.746508 9.352206 25 6 0 0.939917 7.292742 10.667432 26 6 0 0.257092 6.517410 11.611066 27 6 0 -0.095519 7.044571 12.840453 28 6 0 0.233021 8.368266 13.148867 29 6 0 0.915287 9.152607 12.215224 30 6 0 1.262916 8.615102 10.987787 31 6 0 -0.129851 8.918739 14.422295 32 1 0 4.461260 5.483666 0.494705 33 1 0 5.921449 8.890528 2.393948 34 1 0 0.833438 6.470102 4.665979 35 1 0 -0.580750 10.406688 4.473353 36 1 0 3.628602 8.430206 6.690200 37 1 0 0.550494 4.677667 9.371305 38 1 0 -0.004292 5.489176 11.389747 39 1 0 -0.624291 6.436096 13.564807 40 1 0 1.169670 10.178639 12.454680 41 1 0 1.791223 9.216176 10.258723 42 1 0 5.264821 8.271469 4.807235 43 1 0 5.590750 6.540353 5.033389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229216 0.000000 3 F 5.961815 5.283303 0.000000 4 O 2.845087 4.933877 4.201332 0.000000 5 H 3.742827 5.147684 4.308272 0.981423 0.000000 6 N 7.594498 7.071046 4.051919 4.794172 4.071015 7 N 5.583254 6.090745 4.038570 2.738711 1.908285 8 N 5.634081 6.222702 2.973154 2.936995 2.482606 9 N 2.563037 5.667336 5.355176 4.202370 5.167378 10 N 9.354062 11.797887 12.292409 11.747414 12.725758 11 C 6.834155 6.610748 4.506639 4.000178 3.129431 12 C 6.900789 6.810498 3.004913 4.229306 3.723962 13 C 4.674775 6.145335 2.759840 2.414663 2.475608 14 C 3.358186 4.913048 2.962708 1.379822 1.914649 15 C 3.713585 3.694848 2.420329 2.484793 2.961862 16 C 3.609515 2.337200 3.598727 2.812353 3.200842 17 C 4.722353 1.343727 3.984434 4.133233 4.414733 18 C 5.646665 2.403808 3.560238 5.049290 5.359418 19 C 5.833084 3.575945 2.341465 4.851925 5.129949 20 C 5.126786 4.059441 1.354107 3.792131 4.070791 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744089 5.042026 4.683790 2.908119 3.875443 23 C 1.715412 6.065282 7.077026 4.513219 5.439961 24 C 2.543862 6.208348 6.676886 4.944742 5.919674 25 C 3.990067 7.230754 7.727473 6.398916 7.376424 26 C 4.707695 8.084715 9.060934 7.371265 8.335128 27 C 6.081495 9.172598 10.102883 8.701566 9.672021 28 C 6.769286 9.493701 9.994008 9.168739 10.147322 29 C 6.299595 8.784963 8.808356 8.415624 9.384824 30 C 4.983984 7.643192 7.597546 7.032093 8.000713 31 C 8.199164 10.752541 11.250061 10.594953 11.573454 32 H 7.348288 6.913430 5.481558 4.582494 3.630791 33 H 7.407088 7.256086 2.722811 4.920359 4.568583 34 H 3.018983 2.587717 4.475007 2.443319 2.843020 35 H 6.279951 2.671054 4.491476 6.024798 6.383389 36 H 3.735307 5.613930 3.060460 3.328286 4.062845 37 H 2.445412 6.676672 8.112293 5.281769 6.153008 38 H 4.433767 8.072327 9.397424 7.233150 8.164638 39 H 6.778372 9.919156 11.115785 9.496813 10.454674 40 H 7.123290 9.275130 8.949874 9.027840 9.979259 41 H 4.916615 7.243108 6.675378 6.577020 7.518385 42 H 5.273360 6.493378 2.225705 3.351813 3.511001 43 H 4.671566 6.974385 3.801275 2.604186 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631979 6.149757 0.000000 10 N 15.705915 14.236569 13.662380 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436851 12 C 1.320452 2.198062 1.340252 7.204702 14.605941 13 C 3.609113 2.433019 1.453472 4.887413 12.313861 14 C 4.484043 2.893498 2.443258 3.775366 11.367905 15 C 4.974069 3.807957 3.319598 3.611059 10.982770 16 C 5.599176 4.308728 4.240187 4.037027 11.148583 17 C 6.198071 5.269864 5.174630 4.841720 11.403591 18 C 6.475139 5.939021 5.545602 5.117074 11.272039 19 C 5.720280 5.425003 4.768233 5.065567 11.466718 20 C 4.817862 4.332879 3.561524 4.532450 11.479168 21 C 5.799713 4.359284 3.772982 2.408598 9.944044 22 C 7.094273 5.403927 5.045812 1.298885 8.870302 23 C 9.187033 7.245258 7.168325 2.302650 7.767993 24 C 9.313550 7.569925 7.251206 1.377489 6.861097 25 C 10.645627 8.982818 8.577719 2.458129 5.386656 26 C 11.820881 10.043168 9.749501 3.742777 4.826613 27 C 13.056424 11.343075 10.980758 4.877947 3.505862 28 C 13.239020 11.693823 11.180680 5.071967 2.591308 29 C 12.209174 10.805581 10.182832 4.218836 3.507075 30 C 10.881574 9.433926 8.844777 2.834655 4.828397 31 C 14.598761 13.098545 12.548481 6.472233 1.157322 32 H 2.149741 2.100067 3.132696 8.594973 16.203912 33 H 2.148073 3.227087 2.129524 7.349031 14.523686 34 H 5.898950 4.286038 4.496365 4.125137 11.235875 35 H 7.515006 7.022013 6.627654 5.553734 11.027615 36 H 6.057246 4.903722 4.051113 2.561356 9.696411 37 H 10.039071 8.014600 8.054807 3.345517 7.736195 38 H 11.859224 9.957875 9.806450 4.102644 5.627229 39 H 13.964179 12.180583 11.887454 5.843177 3.487070 40 H 12.529883 11.279820 10.551528 4.847625 3.489266 41 H 10.106935 8.806844 8.110543 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952369 12.116579 43 H 4.151386 2.776220 2.082902 5.064222 12.354615 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612089 1.516165 0.000000 15 C 4.733865 4.148408 2.692118 1.562800 0.000000 16 C 5.135425 5.062735 3.899768 2.590203 1.481175 17 C 5.873291 5.756840 4.988721 3.820901 2.452508 18 C 6.446929 5.898190 5.303716 4.366319 2.817750 19 C 5.908806 4.980175 4.497921 3.874426 2.430282 20 C 4.962124 3.929151 3.172672 2.669600 1.471204 21 C 5.507348 4.805584 2.594816 1.469419 1.578237 22 C 6.626136 6.180047 3.870023 2.618386 2.688002 23 C 8.501444 8.398475 6.064271 4.790682 4.901798 24 C 8.810889 8.385422 6.021026 4.834206 4.745744 25 C 10.214052 9.657922 7.295286 6.185319 5.980044 26 C 11.294252 10.884063 8.492248 7.339924 7.191223 27 C 12.587412 12.074359 9.688761 8.585267 8.365407 28 C 12.907223 12.178738 9.850796 8.844017 8.517361 29 C 11.982254 11.103916 8.846878 7.919592 7.529603 30 C 10.617995 9.800987 7.521613 6.551886 6.203151 31 C 14.304297 13.514307 11.206620 10.236482 9.873622 32 H 1.080538 3.135850 4.464263 4.895190 5.516721 33 H 3.149723 1.079865 2.881252 4.052962 4.429359 34 H 5.197869 5.478163 4.174150 2.767360 2.220291 35 H 7.509688 6.948074 6.340769 5.367477 3.807618 36 H 5.982679 4.912564 2.752881 2.177942 2.208630 37 H 9.265397 9.315593 7.003101 5.730341 5.880436 38 H 11.218146 11.004189 8.611654 7.405237 7.360584 39 H 13.435036 13.015383 10.612770 9.482982 9.299240 40 H 12.413949 11.378516 9.215781 8.391882 7.930384 41 H 9.946792 8.985449 6.790957 5.916724 5.504267 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891547 3.182354 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070467 3.646716 2.647993 22 C 3.122325 4.173994 4.696523 4.618986 3.883264 23 C 4.786216 5.660613 6.399990 6.679881 6.159909 24 C 4.871953 5.629631 6.067503 6.226506 5.782661 25 C 6.121232 6.705885 6.956760 7.135492 6.839550 26 C 7.173888 7.732672 8.093631 8.394688 8.132288 27 C 8.379953 8.837831 9.065701 9.362241 9.189581 28 C 8.676014 9.047801 9.053151 9.244824 9.144816 29 C 7.835520 8.194368 8.058025 8.123297 8.022585 30 C 6.531784 6.990838 6.951261 6.992650 6.791926 31 C 10.036803 10.337417 10.259335 10.453229 10.421484 32 H 5.687596 6.360057 7.060150 6.670671 5.822038 33 H 5.510830 6.108032 5.998475 4.906500 3.911557 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391350 4.388034 3.711104 2.720455 37 H 5.619647 6.443299 7.270272 7.651874 7.172022 38 H 7.210832 7.831700 8.374995 8.754512 8.441045 39 H 9.229870 9.681149 9.979893 10.342295 10.178092 40 H 8.337658 8.617745 8.304363 8.276601 8.242195 41 H 5.999888 6.446932 6.264150 6.158235 5.942553 42 H 4.300111 5.231666 5.249864 4.237855 2.939466 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339476 7.346274 9.049096 9.481732 10.915905 33 H 5.014358 6.460992 8.788460 8.611995 9.788724 34 H 2.959986 3.087637 4.335750 4.719757 6.058507 35 H 4.902218 5.340558 6.806804 6.389185 7.097584 36 H 1.084787 2.123878 4.473735 3.903870 4.933683 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307096 4.853333 2.725980 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402270 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478419 6.206918 7.348783 43 H 3.054079 4.067474 6.032206 6.075725 7.344302 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929675 13.252100 13.650156 12.783021 11.407895 33 H 11.075735 12.195939 12.177818 11.026686 9.779154 34 H 6.969121 8.247121 8.713376 8.012093 6.689599 35 H 8.171622 9.030373 8.948851 7.984197 7.003337 36 H 6.264247 7.322204 7.297136 6.197566 4.909166 37 H 2.913293 4.249065 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628221 9.735046 9.742239 8.635575 7.371062 43 H 8.468428 9.671512 9.894822 8.958938 7.647848 31 32 33 34 35 31 C 0.000000 32 H 15.061733 0.000000 33 H 13.464775 4.164851 0.000000 34 H 10.104922 5.615485 6.075232 0.000000 35 H 10.069695 8.092444 6.992944 4.187331 0.000000 36 H 8.611035 6.910831 4.891505 3.968932 5.151654 37 H 6.630390 9.733332 9.761090 5.043111 7.621767 38 H 4.579740 11.774682 11.296372 6.846391 8.505924 39 H 2.672691 14.056939 13.177976 9.017499 9.920788 40 H 2.673502 13.263421 11.200757 8.633085 8.174200 41 H 4.595033 10.788733 8.889291 6.303733 6.365067 42 H 11.044041 5.197641 2.576499 4.785607 6.232282 43 H 11.248713 4.794996 3.549554 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628222 2.245093 0.000000 39 H 8.326092 4.696558 2.451927 0.000000 40 H 6.506350 6.336504 4.950084 4.296197 0.000000 41 H 4.089996 4.788004 4.288778 4.949116 2.476871 42 H 2.499594 7.481379 8.878861 10.711924 8.882059 43 H 3.188509 6.905888 8.533039 10.555695 9.373293 41 42 43 41 H 0.000000 42 H 6.532769 0.000000 43 H 6.992892 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193385 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027158308 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000010 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2340 1505. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001049 0.000000155 -0.000000398 2 9 0.000000658 0.000001980 -0.000000369 3 9 0.000001388 -0.000000187 0.000000529 4 8 -0.000000499 -0.000000112 -0.000000274 5 1 -0.000000580 -0.000000117 -0.000000176 6 7 0.000000690 -0.000000486 0.000000472 7 7 -0.000000140 -0.000000320 0.000000070 8 7 0.000000226 -0.000000657 0.000000397 9 7 -0.000000273 -0.000000165 -0.000000076 10 7 -0.000000380 -0.000000160 -0.000000029 11 6 0.000000175 -0.000000299 0.000000091 12 6 0.000000815 -0.000000727 0.000000416 13 6 0.000000255 -0.000000860 0.000000328 14 6 -0.000000065 -0.000000285 0.000000152 15 6 0.000000503 0.000000122 0.000000118 16 6 0.000000217 0.000000924 -0.000000186 17 6 0.000000659 0.000001287 -0.000000188 18 6 0.000001319 0.000001255 0.000000140 19 6 0.000001435 0.000000713 0.000000304 20 6 0.000001122 0.000000171 0.000000329 21 6 0.000000137 -0.000000243 0.000000071 22 6 -0.000000305 -0.000000125 -0.000000095 23 6 -0.000001190 0.000000159 -0.000000477 24 6 -0.000000697 -0.000000004 -0.000000196 25 6 -0.000000634 -0.000000061 -0.000000205 26 6 -0.000001111 0.000000123 -0.000000477 27 6 -0.000001086 -0.000000083 -0.000000434 28 6 -0.000000468 -0.000000138 -0.000000210 29 6 0.000000073 -0.000000202 -0.000000050 30 6 -0.000000059 -0.000000266 0.000000033 31 6 -0.000000476 -0.000000090 0.000000080 32 1 -0.000000079 -0.000000020 -0.000000011 33 1 0.000001172 -0.000000945 0.000000724 34 1 -0.000000195 0.000000933 -0.000000336 35 1 0.000001586 0.000001547 0.000000050 36 1 0.000000382 -0.000000614 0.000000353 37 1 -0.000001602 0.000000336 -0.000000652 38 1 -0.000001540 0.000000287 -0.000000614 39 1 -0.000001426 0.000000205 -0.000000530 40 1 0.000000406 -0.000000406 0.000000298 41 1 0.000000274 -0.000000368 0.000000216 42 1 0.000000578 -0.000001046 0.000000523 43 1 -0.000000217 -0.000001212 0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001980 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000043 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 88 104 106 179 DE= -5.82D-11 DEPred=-6.87D-12 R= 8.47D+00 Trust test= 8.47D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00096 0.00263 0.00313 0.00449 0.00764 Eigenvalues --- 0.01129 0.01337 0.01560 0.01650 0.01832 Eigenvalues --- 0.01901 0.02001 0.02033 0.02056 0.02093 Eigenvalues --- 0.02120 0.02168 0.02173 0.02202 0.02219 Eigenvalues --- 0.02234 0.02240 0.02282 0.02326 0.02409 Eigenvalues --- 0.02488 0.02532 0.02598 0.02610 0.02742 Eigenvalues --- 0.03532 0.03709 0.03913 0.04887 0.05600 Eigenvalues --- 0.05707 0.05942 0.06487 0.06743 0.07575 Eigenvalues --- 0.07984 0.08584 0.09206 0.09989 0.11868 Eigenvalues --- 0.13101 0.14055 0.15261 0.15734 0.15837 Eigenvalues --- 0.15937 0.15975 0.16000 0.16021 0.16101 Eigenvalues --- 0.16406 0.17681 0.19504 0.20719 0.21200 Eigenvalues --- 0.21975 0.22284 0.22508 0.22965 0.23565 Eigenvalues --- 0.23957 0.24066 0.24412 0.24795 0.24927 Eigenvalues --- 0.25015 0.25917 0.26148 0.27182 0.28621 Eigenvalues --- 0.29141 0.29746 0.31120 0.31732 0.32394 Eigenvalues --- 0.33157 0.34097 0.34503 0.34758 0.35054 Eigenvalues --- 0.35213 0.35327 0.35397 0.35467 0.35502 Eigenvalues --- 0.35604 0.35645 0.35684 0.35913 0.36008 Eigenvalues --- 0.36078 0.36242 0.36819 0.40435 0.42421 Eigenvalues --- 0.42741 0.43228 0.44998 0.46353 0.46394 Eigenvalues --- 0.47073 0.48389 0.48657 0.48945 0.49734 Eigenvalues --- 0.51070 0.51724 0.51856 0.53472 0.54426 Eigenvalues --- 0.55017 0.56008 0.59233 0.59787 0.64568 Eigenvalues --- 0.67073 0.77522 1.27577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.61984679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49381 0.50619 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 0.00000 2.74666 R13 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-0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 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 0.000005 0.000004 NO Predicted change in Energy=-2.650980D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704803 5.287714 7.303587 2 9 0 -1.133244 7.890914 3.766138 3 9 0 3.822563 9.715667 3.919569 4 8 0 3.136783 5.682797 4.877095 5 1 0 3.383872 5.429995 3.961546 6 7 0 5.344243 7.383677 0.976041 7 7 0 4.519349 5.987261 2.532667 8 7 0 5.005891 7.108944 3.116845 9 7 0 2.010131 7.549712 8.469476 10 7 0 -0.422596 9.362522 15.450278 11 6 0 4.742468 6.202937 1.250436 12 6 0 5.487700 7.927083 2.170915 13 6 0 4.928924 7.269579 4.559362 14 6 0 3.522460 6.995635 5.054911 15 6 0 2.376007 8.048007 4.911728 16 6 0 1.037590 7.525799 4.551423 17 6 0 0.081558 8.356555 4.102349 18 6 0 0.274767 9.788449 4.207908 19 6 0 1.550855 10.215975 4.186948 20 6 0 2.585932 9.400611 4.372438 21 6 0 3.025135 7.624241 6.286460 22 6 0 2.275307 6.935010 7.356406 23 6 0 1.066983 5.490200 8.883088 24 6 0 1.322292 6.746507 9.352207 25 6 0 0.939917 7.292742 10.667431 26 6 0 0.257088 6.517412 11.611063 27 6 0 -0.095526 7.044573 12.840449 28 6 0 0.233017 8.368268 13.148865 29 6 0 0.915287 9.152606 12.215223 30 6 0 1.262918 8.615101 10.987787 31 6 0 -0.129857 8.918741 14.422292 32 1 0 4.461254 5.483669 0.494702 33 1 0 5.921453 8.890527 2.393946 34 1 0 0.833439 6.470101 4.665985 35 1 0 -0.580750 10.406687 4.473362 36 1 0 3.628607 8.430205 6.690200 37 1 0 0.550503 4.677663 9.371308 38 1 0 -0.004299 5.489178 11.389743 39 1 0 -0.624302 6.436099 13.564802 40 1 0 1.169673 10.178638 12.454680 41 1 0 1.791229 9.216174 10.258724 42 1 0 5.264822 8.271469 4.807232 43 1 0 5.590751 6.540353 5.033385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229217 0.000000 3 F 5.961816 5.283303 0.000000 4 O 2.845087 4.933877 4.201332 0.000000 5 H 3.742827 5.147684 4.308270 0.981423 0.000000 6 N 7.594499 7.071052 4.051919 4.794173 4.071016 7 N 5.583253 6.090744 4.038567 2.738710 1.908285 8 N 5.634081 6.222704 2.973153 2.936995 2.482606 9 N 2.563037 5.667329 5.355177 4.202370 5.167378 10 N 9.354062 11.797872 12.292410 11.747415 12.725759 11 C 6.834155 6.610751 4.506636 4.000178 3.129431 12 C 6.900789 6.810503 3.004914 4.229307 3.723963 13 C 4.674774 6.145335 2.759840 2.414663 2.475608 14 C 3.358186 4.913049 2.962708 1.379822 1.914649 15 C 3.713586 3.694848 2.420329 2.484793 2.961861 16 C 3.609516 2.337200 3.598727 2.812353 3.200841 17 C 4.722355 1.343727 3.984434 4.133233 4.414732 18 C 5.646667 2.403808 3.560238 5.049290 5.359417 19 C 5.833086 3.575944 2.341465 4.851925 5.129947 20 C 5.126787 4.059441 1.354107 3.792131 4.070790 21 C 2.870049 4.869831 3.257626 2.401662 3.216929 22 C 1.744090 5.042023 4.683791 2.908120 3.875443 23 C 1.715412 6.065279 7.077027 4.513218 5.439960 24 C 2.543862 6.208341 6.676887 4.944743 5.919674 25 C 3.990067 7.230744 7.727474 6.398916 7.376424 26 C 4.707695 8.084701 9.060934 7.371265 8.335129 27 C 6.081495 9.172583 10.102884 8.701566 9.672021 28 C 6.769286 9.493688 9.994009 9.168739 10.147322 29 C 6.299595 8.784953 8.808358 8.415625 9.384824 30 C 4.983984 7.643184 7.597548 7.032093 8.000713 31 C 8.199165 10.752527 11.250062 10.594954 11.573454 32 H 7.348288 6.913432 5.481555 4.582494 3.630791 33 H 7.407089 7.256093 2.722815 4.920360 4.568584 34 H 3.018983 2.587717 4.475008 2.443320 2.843020 35 H 6.279953 2.671054 4.491476 6.024798 6.383388 36 H 3.735306 5.613929 3.060462 3.328287 4.062845 37 H 2.445412 6.676670 8.112294 5.281769 6.153008 38 H 4.433767 8.072311 9.397424 7.233150 8.164638 39 H 6.778372 9.919140 11.115785 9.496814 10.454675 40 H 7.123290 9.275121 8.949876 9.027840 9.979259 41 H 4.916615 7.243103 6.675380 6.577021 7.518385 42 H 5.273359 6.493378 2.225706 3.351813 3.511001 43 H 4.671564 6.974385 3.801275 2.604186 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631978 6.149757 0.000000 10 N 15.705916 14.236569 13.662381 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204704 14.605943 13 C 3.609113 2.433019 1.453472 4.887414 12.313864 14 C 4.484044 2.893497 2.443257 3.775367 11.367906 15 C 4.974072 3.807955 3.319598 3.611057 10.982767 16 C 5.599180 4.308726 4.240188 4.037023 11.148576 17 C 6.198076 5.269862 5.174631 4.841714 11.403581 18 C 6.475143 5.939019 5.545602 5.117069 11.272028 19 C 5.720282 5.425001 4.768232 5.065563 11.466712 20 C 4.817864 4.332876 3.561524 4.532449 11.479166 21 C 5.799714 4.359283 3.772981 2.408598 9.944045 22 C 7.094274 5.403926 5.045812 1.298885 8.870303 23 C 9.187034 7.245257 7.168325 2.302650 7.767993 24 C 9.313551 7.569924 7.251207 1.377489 6.861097 25 C 10.645628 8.982817 8.577720 2.458129 5.386656 26 C 11.820883 10.043168 9.749502 3.742777 4.826613 27 C 13.056426 11.343075 10.980759 4.877947 3.505863 28 C 13.239021 11.693823 11.180681 5.071967 2.591308 29 C 12.209176 10.805581 10.182833 4.218836 3.507076 30 C 10.881575 9.433925 8.844777 2.834655 4.828398 31 C 14.598762 13.098545 12.548482 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594973 16.203912 33 H 2.148073 3.227087 2.129524 7.349033 14.523690 34 H 5.898954 4.286037 4.496366 4.125132 11.235867 35 H 7.515011 7.022011 6.627655 5.553728 11.027601 36 H 6.057247 4.903721 4.051112 2.561358 9.696413 37 H 10.039072 8.014599 8.054807 3.345517 7.736195 38 H 11.859225 9.957875 9.806451 4.102644 5.627230 39 H 13.964180 12.180583 11.887455 5.843177 3.487070 40 H 12.529884 11.279819 10.551529 4.847625 3.489266 41 H 10.106936 8.806843 8.110543 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952370 12.116582 43 H 4.151386 2.776221 2.082903 5.064224 12.354620 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612090 1.516165 0.000000 15 C 4.733865 4.148411 2.692117 1.562800 0.000000 16 C 5.135426 5.062739 3.899768 2.590203 1.481175 17 C 5.873292 5.756845 4.988721 3.820901 2.452508 18 C 6.446929 5.898195 5.303716 4.366319 2.817750 19 C 5.908805 4.980178 4.497921 3.874426 2.430282 20 C 4.962123 3.929153 3.172672 2.669600 1.471204 21 C 5.507348 4.805586 2.594816 1.469419 1.578237 22 C 6.626136 6.180048 3.870023 2.618386 2.688002 23 C 8.501444 8.398476 6.064271 4.790682 4.901797 24 C 8.810889 8.385424 6.021026 4.834206 4.745742 25 C 10.214052 9.657924 7.295288 6.185320 5.980042 26 C 11.294252 10.884065 8.492250 7.339924 7.191219 27 C 12.587412 12.074361 9.688763 8.585267 8.365403 28 C 12.907223 12.178740 9.850798 8.844017 8.517359 29 C 11.982254 11.103918 8.846880 7.919592 7.529601 30 C 10.617995 9.800989 7.521614 6.551887 6.203149 31 C 14.304298 13.514310 11.206623 10.236483 9.873620 32 H 1.080538 3.135850 4.464264 4.895190 5.516720 33 H 3.149723 1.079865 2.881252 4.052964 4.429362 34 H 5.197870 5.478167 4.174150 2.767360 2.220291 35 H 7.509689 6.948078 6.340769 5.367477 3.807617 36 H 5.982679 4.912565 2.752881 2.177942 2.208630 37 H 9.265397 9.315594 7.003101 5.730340 5.880436 38 H 11.218146 11.004191 8.611656 7.405237 7.360580 39 H 13.435036 13.015385 10.612773 9.482982 9.299236 40 H 12.413950 11.378518 9.215782 8.391883 7.930382 41 H 9.946792 8.985450 6.790957 5.916724 5.504267 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891547 3.182353 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070467 3.646716 2.647994 22 C 3.122324 4.173992 4.696521 4.618985 3.883264 23 C 4.786215 5.660611 6.399989 6.679881 6.159910 24 C 4.871948 5.629626 6.067498 6.226503 5.782660 25 C 6.121227 6.705877 6.956753 7.135488 6.839548 26 C 7.173880 7.732662 8.093621 8.394682 8.132285 27 C 8.379946 8.837820 9.065690 9.362234 9.189578 28 C 8.676007 9.047792 9.053141 9.244818 9.144814 29 C 7.835515 8.194360 8.058018 8.123293 8.022583 30 C 6.531779 6.990832 6.951255 6.992647 6.791925 31 C 10.036796 10.337407 10.259325 10.453223 10.421482 32 H 5.687596 6.360057 7.060149 6.670669 5.822036 33 H 5.510835 6.108039 5.998482 4.906506 3.911561 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391350 4.388034 3.711104 2.720456 37 H 5.619646 6.443297 7.270272 7.651874 7.172023 38 H 7.210824 7.831688 8.374984 8.754505 8.441041 39 H 9.229861 9.681137 9.979881 10.342287 10.178089 40 H 8.337654 8.617739 8.304357 8.276598 8.242194 41 H 5.999886 6.446928 6.264147 6.158234 5.942554 42 H 4.300111 5.231666 5.249864 4.237854 2.939466 43 H 4.683446 5.875086 6.284205 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339476 7.346274 9.049096 9.481732 10.915905 33 H 5.014360 6.460993 8.788462 8.611997 9.788727 34 H 2.959985 3.087635 4.335748 4.719752 6.058501 35 H 4.902217 5.340556 6.806802 6.389180 7.097575 36 H 1.084787 2.123878 4.473735 3.903871 4.933684 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307096 4.853333 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402271 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478419 6.206919 7.348785 43 H 3.054079 4.067475 6.032206 6.075727 7.344305 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252099 13.650155 12.783020 11.407895 33 H 11.075737 12.195942 12.177821 11.026689 9.779157 34 H 6.969113 8.247112 8.713369 8.012087 6.689594 35 H 8.171610 9.030360 8.948839 7.984188 7.003330 36 H 6.264249 7.322206 7.297137 6.197568 4.909167 37 H 2.913292 4.249065 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628223 9.735049 9.742241 8.635577 7.371063 43 H 8.468432 9.671516 9.894826 8.958941 7.647851 31 32 33 34 35 31 C 0.000000 32 H 15.061733 0.000000 33 H 13.464778 4.164851 0.000000 34 H 10.104915 5.615487 6.075237 0.000000 35 H 10.069682 8.092444 6.992950 4.187331 0.000000 36 H 8.611037 6.910830 4.891507 3.968932 5.151654 37 H 6.630390 9.733332 9.761091 5.043109 7.621766 38 H 4.579740 11.774681 11.296374 6.846382 8.505911 39 H 2.672691 14.056938 13.177979 9.017489 9.920773 40 H 2.673503 13.263420 11.200760 8.633080 8.174192 41 H 4.595034 10.788733 8.889293 6.303730 6.365063 42 H 11.044044 5.197641 2.576499 4.785607 6.232282 43 H 11.248718 4.794997 3.549552 4.771995 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628223 2.245093 0.000000 39 H 8.326094 4.696558 2.451927 0.000000 40 H 6.506351 6.336504 4.950084 4.296197 0.000000 41 H 4.089996 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481379 8.878864 10.711927 8.882060 43 H 3.188509 6.905888 8.533044 10.555701 9.373295 41 42 43 41 H 0.000000 42 H 6.532770 0.000000 43 H 6.992893 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193387 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028194523 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000008 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3017. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2461 1693. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3017. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2011 764. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001085 0.000000176 -0.000000412 2 9 0.000000672 0.000001973 -0.000000394 3 9 0.000001390 -0.000000208 0.000000555 4 8 -0.000000533 -0.000000090 -0.000000260 5 1 -0.000000563 -0.000000130 -0.000000169 6 7 0.000000663 -0.000000484 0.000000464 7 7 -0.000000096 -0.000000362 0.000000095 8 7 0.000000294 -0.000000650 0.000000385 9 7 -0.000000197 -0.000000203 -0.000000027 10 7 -0.000000344 -0.000000189 -0.000000072 11 6 0.000000202 -0.000000280 0.000000065 12 6 0.000000753 -0.000000704 0.000000423 13 6 0.000000200 -0.000000843 0.000000309 14 6 -0.000000025 -0.000000295 0.000000165 15 6 0.000000490 0.000000112 0.000000140 16 6 0.000000182 0.000000920 -0.000000196 17 6 0.000000684 0.000001356 -0.000000176 18 6 0.000001298 0.000001206 0.000000097 19 6 0.000001359 0.000000747 0.000000332 20 6 0.000001197 0.000000146 0.000000348 21 6 0.000000115 -0.000000238 0.000000081 22 6 -0.000000320 -0.000000121 -0.000000122 23 6 -0.000001210 0.000000164 -0.000000473 24 6 -0.000000696 0.000000009 -0.000000210 25 6 -0.000000644 -0.000000054 -0.000000198 26 6 -0.000001064 0.000000125 -0.000000469 27 6 -0.000001045 -0.000000132 -0.000000419 28 6 -0.000000453 -0.000000150 -0.000000238 29 6 0.000000051 -0.000000168 -0.000000082 30 6 -0.000000114 -0.000000274 0.000000007 31 6 -0.000000511 -0.000000050 0.000000162 32 1 -0.000000068 -0.000000026 -0.000000005 33 1 0.000001163 -0.000000947 0.000000719 34 1 -0.000000188 0.000000928 -0.000000343 35 1 0.000001608 0.000001540 0.000000024 36 1 0.000000372 -0.000000608 0.000000346 37 1 -0.000001607 0.000000335 -0.000000658 38 1 -0.000001507 0.000000276 -0.000000595 39 1 -0.000001381 0.000000196 -0.000000501 40 1 0.000000366 -0.000000394 0.000000291 41 1 0.000000230 -0.000000350 0.000000200 42 1 0.000000583 -0.000001042 0.000000519 43 1 -0.000000220 -0.000001219 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001973 RMS 0.000000632 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 0.000000053 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 88 104 106 180 DE= 2.14D-11 DEPred=-2.65D-12 R=-8.06D+00 Trust test=-8.06D+00 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00273 0.00382 0.00448 0.00776 Eigenvalues --- 0.01137 0.01322 0.01561 0.01651 0.01832 Eigenvalues --- 0.01899 0.02001 0.02025 0.02055 0.02092 Eigenvalues --- 0.02121 0.02168 0.02173 0.02202 0.02219 Eigenvalues --- 0.02234 0.02243 0.02279 0.02326 0.02407 Eigenvalues --- 0.02487 0.02535 0.02593 0.02610 0.02778 Eigenvalues --- 0.03404 0.03708 0.03893 0.04904 0.05617 Eigenvalues --- 0.05717 0.05948 0.06506 0.06741 0.07576 Eigenvalues --- 0.07965 0.08592 0.09194 0.10026 0.11801 Eigenvalues --- 0.13093 0.13864 0.15269 0.15733 0.15837 Eigenvalues --- 0.15925 0.15970 0.16000 0.16021 0.16099 Eigenvalues --- 0.16389 0.17551 0.19336 0.20638 0.21170 Eigenvalues --- 0.21982 0.22282 0.22539 0.22847 0.23509 Eigenvalues --- 0.23857 0.24060 0.24411 0.24761 0.24917 Eigenvalues --- 0.24995 0.25903 0.26060 0.27262 0.28413 Eigenvalues --- 0.29093 0.29710 0.31150 0.31736 0.32380 Eigenvalues --- 0.33144 0.34089 0.34489 0.34771 0.35070 Eigenvalues --- 0.35198 0.35319 0.35393 0.35467 0.35494 Eigenvalues --- 0.35593 0.35615 0.35669 0.35898 0.36011 Eigenvalues --- 0.36078 0.36264 0.36755 0.40306 0.42371 Eigenvalues --- 0.42740 0.43515 0.45118 0.46321 0.46454 Eigenvalues --- 0.47036 0.48278 0.48625 0.48858 0.49731 Eigenvalues --- 0.51071 0.51691 0.51773 0.53254 0.54121 Eigenvalues --- 0.54944 0.55985 0.59089 0.59821 0.64585 Eigenvalues --- 0.66943 0.73186 1.25703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.97255757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88071144D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 -0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 -0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95975 -0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 -0.00000 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-0.00000 -0.00030 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00001 -0.00001 3.13994 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.125498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704777 5.287719 7.303580 2 9 0 -1.133232 7.890945 3.766102 3 9 0 3.822586 9.715668 3.919590 4 8 0 3.136768 5.682797 4.877093 5 1 0 3.383858 5.429995 3.961544 6 7 0 5.344244 7.383671 0.976050 7 7 0 4.519344 5.987254 2.532671 8 7 0 5.005891 7.108933 3.116853 9 7 0 2.010122 7.549712 8.469476 10 7 0 -0.422580 9.362514 15.450289 11 6 0 4.742464 6.202932 1.250441 12 6 0 5.487703 7.927072 2.170925 13 6 0 4.928922 7.269565 4.559370 14 6 0 3.522454 6.995631 5.054913 15 6 0 2.376009 8.048013 4.911727 16 6 0 1.037591 7.525815 4.551411 17 6 0 0.081570 8.356577 4.102326 18 6 0 0.274787 9.788470 4.207886 19 6 0 1.550878 10.215989 4.186941 20 6 0 2.585948 9.400617 4.372441 21 6 0 3.025128 7.624240 6.286461 22 6 0 2.275292 6.935011 7.356403 23 6 0 1.066961 5.490204 8.883082 24 6 0 1.322281 6.746507 9.352206 25 6 0 0.939913 7.292740 10.667433 26 6 0 0.257146 6.517388 11.611093 27 6 0 -0.095463 7.044547 12.840481 28 6 0 0.233023 8.368262 13.148871 29 6 0 0.915232 9.152623 12.215202 30 6 0 1.262858 8.615118 10.987765 31 6 0 -0.129846 8.918734 14.422301 32 1 0 4.461247 5.483667 0.494705 33 1 0 5.921459 8.890514 2.393958 34 1 0 0.833431 6.470119 4.665972 35 1 0 -0.580729 10.406714 4.473328 36 1 0 3.628603 8.430199 6.690205 37 1 0 0.550472 4.677671 9.371299 38 1 0 -0.004192 5.489137 11.389794 39 1 0 -0.624189 6.436056 13.564855 40 1 0 1.169573 10.178670 12.454640 41 1 0 1.791122 9.216208 10.258681 42 1 0 5.264829 8.271451 4.807244 43 1 0 5.590741 6.540331 5.033392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229228 0.000000 3 F 5.961814 5.283305 0.000000 4 O 2.845087 4.933874 4.201333 0.000000 5 H 3.742827 5.147677 4.308275 0.981423 0.000000 6 N 7.594496 7.071026 4.051923 4.794169 4.071012 7 N 5.583252 6.090731 4.038575 2.738708 1.908283 8 N 5.634079 6.222692 2.973157 2.936993 2.482604 9 N 2.563037 5.667348 5.355171 4.202370 5.167378 10 N 9.354062 11.797914 12.292404 11.747415 12.725759 11 C 6.834153 6.610729 4.506644 4.000175 3.129428 12 C 6.900787 6.810483 3.004915 4.229304 3.723960 13 C 4.674774 6.145331 2.759840 2.414663 2.475608 14 C 3.358186 4.913047 2.962708 1.379822 1.914649 15 C 3.713587 3.694847 2.420329 2.484793 2.961861 16 C 3.609521 2.337200 3.598729 2.812352 3.200839 17 C 4.722364 1.343727 3.984435 4.133231 4.414727 18 C 5.646676 2.403807 3.560238 5.049288 5.359413 19 C 5.833092 3.575945 2.341464 4.851925 5.129947 20 C 5.126788 4.059440 1.354107 3.792131 4.070790 21 C 2.870049 4.869835 3.257621 2.401662 3.216930 22 C 1.744089 5.042034 4.683787 2.908120 3.875443 23 C 1.715412 6.065302 7.077024 4.513219 5.439961 24 C 2.543862 6.208368 6.676882 4.944742 5.919674 25 C 3.990067 7.230777 7.727469 6.398916 7.376424 26 C 4.707695 8.084781 9.060937 7.371263 8.335127 27 C 6.081495 9.172660 10.102885 8.701564 9.672020 28 C 6.769286 9.493726 9.994003 9.168739 10.147322 29 C 6.299595 8.784949 8.808344 8.415626 9.384825 30 C 4.983984 7.643172 7.597533 7.032095 8.000714 31 C 8.199165 10.752567 11.250056 10.594954 11.573455 32 H 7.348285 6.913408 5.481565 4.582490 3.630788 33 H 7.407086 7.256072 2.722811 4.920357 4.568581 34 H 3.018987 2.587716 4.475011 2.443318 2.843018 35 H 6.279965 2.671052 4.491476 6.024798 6.383385 36 H 3.735306 5.613933 3.060452 3.328287 4.062845 37 H 2.445413 6.676692 8.112292 5.281770 6.153009 38 H 4.433767 8.072427 9.397432 7.233146 8.164635 39 H 6.778373 9.919243 11.115791 9.496811 10.454673 40 H 7.123290 9.275089 8.949856 9.027843 9.979261 41 H 4.916615 7.243048 6.675357 6.577024 7.518388 42 H 5.273359 6.493377 2.225704 3.351813 3.511001 43 H 4.671563 6.974381 3.801275 2.604185 2.692960 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203376 6.631977 6.149755 0.000000 10 N 15.705913 14.236568 13.662378 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835430 15.436850 12 C 1.320452 2.198062 1.340252 7.204701 14.605939 13 C 3.609113 2.433019 1.453472 4.887413 12.313860 14 C 4.484041 2.893497 2.443256 3.775366 11.367905 15 C 4.974065 3.807955 3.319596 3.611060 10.982774 16 C 5.599167 4.308722 4.240182 4.037031 11.148593 17 C 6.198055 5.269853 5.174622 4.841730 11.403612 18 C 6.475123 5.939011 5.545594 5.117086 11.272063 19 C 5.720268 5.424998 4.768228 5.065574 11.466733 20 C 4.817857 4.332877 3.561522 4.532452 11.479173 21 C 5.799711 4.359283 3.772980 2.408598 9.944045 22 C 7.094270 5.403925 5.045811 1.298885 8.870303 23 C 9.187030 7.245256 7.168323 2.302650 7.767994 24 C 9.313547 7.569923 7.251204 1.377489 6.861097 25 C 10.645624 8.982815 8.577717 2.458129 5.386656 26 C 11.820878 10.043163 9.749493 3.742776 4.826613 27 C 13.056421 11.343070 10.980751 4.877946 3.505863 28 C 13.239017 11.693821 11.180678 5.071967 2.591308 29 C 12.209173 10.805582 10.182835 4.218836 3.507076 30 C 10.881572 9.433927 8.844780 2.834656 4.828398 31 C 14.598759 13.098544 12.548479 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203910 33 H 2.148074 3.227087 2.129524 7.349029 14.523684 34 H 5.898944 4.286034 4.496362 4.125138 11.235880 35 H 7.514988 7.022003 6.627647 5.553752 11.027649 36 H 6.057245 4.903722 4.051112 2.561356 9.696410 37 H 10.039068 8.014598 8.054805 3.345517 7.736194 38 H 11.859219 9.957867 9.806437 4.102644 5.627230 39 H 13.964175 12.180576 11.887444 5.843177 3.487070 40 H 12.529882 11.279823 10.551535 4.847626 3.489266 41 H 10.106934 8.806848 8.110552 2.454878 5.645766 42 H 3.933512 3.308623 2.067830 4.952369 12.116577 43 H 4.151387 2.776219 2.082902 5.064222 12.354614 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073181 3.612088 1.516165 0.000000 15 C 4.733861 4.148405 2.692118 1.562800 0.000000 16 C 5.135416 5.062728 3.899767 2.590203 1.481175 17 C 5.873276 5.756828 4.988718 3.820901 2.452508 18 C 6.446914 5.898178 5.303715 4.366319 2.817750 19 C 5.908797 4.980166 4.497922 3.874427 2.430283 20 C 4.962120 3.929146 3.172673 2.669600 1.471204 21 C 5.507346 4.805583 2.594817 1.469419 1.578237 22 C 6.626134 6.180045 3.870023 2.618385 2.688003 23 C 8.501442 8.398473 6.064269 4.790682 4.901802 24 C 8.810886 8.385420 6.021024 4.834206 4.745747 25 C 10.214050 9.657920 7.295284 6.185319 5.980047 26 C 11.294249 10.884057 8.492235 7.339921 7.191238 27 C 12.587409 12.074353 9.688750 8.585265 8.365420 28 C 12.907221 12.178736 9.850794 8.844016 8.517364 29 C 11.982252 11.103917 8.846886 7.919593 7.529594 30 C 10.617993 9.800989 7.521622 6.551888 6.203141 31 C 14.304296 13.514306 11.206619 10.236482 9.873626 32 H 1.080538 3.135850 4.464263 4.895188 5.516717 33 H 3.149724 1.079865 2.881252 4.052961 4.429355 34 H 5.197863 5.478159 4.174149 2.767360 2.220290 35 H 7.509672 6.948061 6.340770 5.367479 3.807619 36 H 5.982678 4.912564 2.752882 2.177942 2.208629 37 H 9.265395 9.315592 7.003099 5.730340 5.880440 38 H 11.218142 11.004180 8.611633 7.405232 7.360608 39 H 13.435033 13.015376 10.612754 9.482978 9.299260 40 H 12.413948 11.378521 9.215796 8.391885 7.930368 41 H 9.946791 8.985454 6.790977 5.916728 5.504244 42 H 4.147588 2.668042 1.085381 2.173689 2.899331 43 H 3.891546 3.182356 1.092924 2.117917 3.552803 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640149 3.737820 4.070472 3.646719 2.647993 22 C 3.122329 4.174002 4.696532 4.618991 3.883265 23 C 4.786226 5.660630 6.400007 6.679892 6.159914 24 C 4.871961 5.629648 6.067520 6.226517 5.782664 25 C 6.121241 6.705903 6.956781 7.135505 6.839554 26 C 7.173920 7.732724 8.093686 8.394725 8.132306 27 C 8.379983 8.837880 9.065753 9.362277 9.189598 28 C 8.676023 9.047821 9.053173 9.244838 9.144820 29 C 7.835507 8.194355 8.058014 8.123286 8.022574 30 C 6.531767 6.990820 6.951244 6.992635 6.791913 31 C 10.036813 10.337437 10.259359 10.453243 10.421489 32 H 5.687587 6.360040 7.060133 6.670661 5.822034 33 H 5.510823 6.108021 5.998464 4.906491 3.911552 34 H 1.081342 2.107538 3.396083 3.843922 3.427141 35 H 3.305243 2.186170 1.088390 2.159200 3.324192 36 H 3.479324 4.391354 4.388040 3.711107 2.720454 37 H 5.619656 6.443315 7.270289 7.651885 7.172026 38 H 7.210884 7.831779 8.375075 8.754567 8.441074 39 H 9.229912 9.681217 9.979965 10.342344 10.178117 40 H 8.337631 8.617710 8.304327 8.276571 8.242173 41 H 5.999848 6.446879 6.264095 6.158190 5.942523 42 H 4.300112 5.231667 5.249866 4.237857 2.939468 43 H 4.683445 5.875083 6.284205 5.526973 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127296 3.772685 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339474 7.346271 9.049093 9.481729 10.915902 33 H 5.014356 6.460990 8.788458 8.611993 9.788722 34 H 2.959985 3.087638 4.335757 4.719761 6.058512 35 H 4.902225 5.340571 6.806826 6.389210 7.097613 36 H 1.084787 2.123878 4.473733 3.903868 4.933681 37 H 4.931776 3.482872 1.079503 2.208198 2.944522 38 H 6.307094 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870286 5.066915 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037299 2.672252 2.142747 42 H 2.761019 4.149893 6.478417 6.206917 7.348781 43 H 3.054081 4.067475 6.032202 6.075723 7.344300 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252099 13.650153 12.783017 11.407891 33 H 11.075728 12.195933 12.177816 11.026688 9.779157 34 H 6.969149 8.247145 8.713381 8.012078 6.689581 35 H 8.171693 9.030442 8.948884 7.984188 7.003321 36 H 6.264240 7.322198 7.297134 6.197570 4.909171 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628208 9.735035 9.742237 8.635584 7.371073 43 H 8.468406 9.671493 9.894820 8.958954 7.647866 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464773 4.164852 0.000000 34 H 10.104928 5.615479 6.075228 0.000000 35 H 10.069729 8.092425 6.992932 4.187331 0.000000 36 H 8.611034 6.910829 4.891504 3.968931 5.151663 37 H 6.630390 9.733330 9.761088 5.043118 7.621789 38 H 4.579741 11.774682 11.296360 6.846438 8.506024 39 H 2.672691 14.056939 13.177967 9.017535 9.920881 40 H 2.673503 13.263416 11.200763 8.633057 8.174160 41 H 4.595034 10.788728 8.889299 6.303695 6.365005 42 H 11.044039 5.197641 2.576500 4.785607 6.232287 43 H 11.248712 4.794995 3.549556 4.771993 7.304083 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628211 2.245095 0.000000 39 H 8.326083 4.696558 2.451927 0.000000 40 H 6.506358 6.336502 4.950084 4.296198 0.000000 41 H 4.090009 4.788003 4.288778 4.949116 2.476871 42 H 2.499595 7.481377 8.878840 10.711907 8.882076 43 H 3.188513 6.905885 8.533002 10.555666 9.373321 41 42 43 41 H 0.000000 42 H 6.532792 0.000000 43 H 6.992930 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193383 0.0637134 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024829145 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000054 0.000041 -0.000028 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2110. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2230 2145. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2110. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2343 1823. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 4 cycles NFock= 4 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 -0.000001064 0.000000025 -0.000000422 2 9 0.000000358 0.000001825 -0.000000417 3 9 0.000001324 -0.000000384 0.000000562 4 8 -0.000000610 -0.000000108 -0.000000093 5 1 -0.000000530 -0.000000010 -0.000000089 6 7 0.000000797 -0.000000435 0.000000173 7 7 -0.000000114 -0.000000341 0.000000076 8 7 0.000000402 -0.000000681 0.000000104 9 7 -0.000000238 -0.000000153 0.000000094 10 7 -0.000000358 -0.000000203 -0.000000117 11 6 0.000000079 -0.000000265 0.000000271 12 6 0.000000723 -0.000000748 0.000000715 13 6 0.000000001 -0.000000824 0.000000301 14 6 0.000000044 -0.000000334 0.000000017 15 6 0.000000434 0.000000360 0.000000089 16 6 0.000000427 0.000000777 -0.000000114 17 6 0.000000829 0.000001419 -0.000000149 18 6 0.000001419 0.000001313 0.000000065 19 6 0.000001545 0.000000647 0.000000296 20 6 0.000001041 0.000000215 0.000000375 21 6 0.000000059 -0.000000365 0.000000111 22 6 -0.000000394 -0.000000115 -0.000000053 23 6 -0.000001152 0.000000247 -0.000000499 24 6 -0.000000664 0.000000000 -0.000000306 25 6 -0.000000621 0.000000001 -0.000000223 26 6 -0.000001078 0.000000097 -0.000000421 27 6 -0.000001040 0.000000260 -0.000000301 28 6 -0.000000508 -0.000000144 -0.000000132 29 6 -0.000000085 -0.000000289 0.000000242 30 6 -0.000000129 -0.000000283 0.000000017 31 6 -0.000000391 -0.000000197 -0.000000228 32 1 -0.000000039 -0.000000002 -0.000000028 33 1 0.000001192 -0.000000959 0.000000685 34 1 -0.000000182 0.000000932 -0.000000378 35 1 0.000001539 0.000001596 0.000000119 36 1 0.000000422 -0.000000598 0.000000291 37 1 -0.000001607 0.000000313 -0.000000693 38 1 -0.000001532 0.000000239 -0.000000624 39 1 -0.000001403 0.000000201 -0.000000588 40 1 0.000000406 -0.000000455 0.000000252 41 1 0.000000298 -0.000000344 0.000000202 42 1 0.000000587 -0.000001014 0.000000519 43 1 -0.000000187 -0.000001217 0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001825 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000053 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 88 104 106 181 DE= 3.05D-11 DEPred=-2.13D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00270 0.00337 0.00441 0.00770 Eigenvalues --- 0.01123 0.01334 0.01560 0.01652 0.01832 Eigenvalues --- 0.01895 0.02000 0.02027 0.02050 0.02093 Eigenvalues --- 0.02121 0.02167 0.02173 0.02203 0.02218 Eigenvalues --- 0.02234 0.02241 0.02276 0.02328 0.02422 Eigenvalues --- 0.02492 0.02534 0.02597 0.02610 0.02755 Eigenvalues --- 0.03424 0.03715 0.03914 0.04890 0.05617 Eigenvalues --- 0.05721 0.05948 0.06506 0.06744 0.07574 Eigenvalues --- 0.07990 0.08587 0.09201 0.09988 0.11833 Eigenvalues --- 0.13091 0.13963 0.15264 0.15737 0.15828 Eigenvalues --- 0.15924 0.15968 0.16000 0.16020 0.16100 Eigenvalues --- 0.16403 0.17600 0.19395 0.20682 0.21250 Eigenvalues --- 0.21978 0.22290 0.22521 0.22889 0.23531 Eigenvalues --- 0.23865 0.24061 0.24412 0.24736 0.24921 Eigenvalues --- 0.25002 0.25910 0.26095 0.27225 0.28486 Eigenvalues --- 0.29093 0.29734 0.31132 0.31729 0.32380 Eigenvalues --- 0.33144 0.34081 0.34484 0.34769 0.35061 Eigenvalues --- 0.35189 0.35321 0.35393 0.35466 0.35496 Eigenvalues --- 0.35602 0.35621 0.35667 0.35906 0.36007 Eigenvalues --- 0.36079 0.36248 0.36755 0.40247 0.42351 Eigenvalues --- 0.42740 0.43416 0.44826 0.46315 0.46411 Eigenvalues --- 0.46988 0.48223 0.48572 0.48868 0.49730 Eigenvalues --- 0.51063 0.51695 0.51799 0.53329 0.54099 Eigenvalues --- 0.54991 0.55996 0.59061 0.59794 0.64515 Eigenvalues --- 0.66944 0.73118 1.26248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.54450087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49966043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 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2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28107 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 -0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 -0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 -0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 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0.00000 -2.56499 D41 2.45231 0.00000 0.00000 0.00000 0.00000 2.45232 D42 -0.07057 0.00000 0.00000 0.00000 0.00000 -0.07057 D43 0.09847 -0.00000 0.00000 -0.00000 -0.00000 0.09847 D44 2.66864 0.00000 0.00000 -0.00000 -0.00000 2.66864 D45 -2.35732 -0.00000 0.00000 -0.00000 -0.00000 -2.35732 D46 0.21285 -0.00000 0.00000 -0.00000 -0.00000 0.21285 D47 -2.86659 -0.00000 0.00000 -0.00001 -0.00001 -2.86660 D48 0.28901 0.00000 0.00000 -0.00001 -0.00001 0.28901 D49 -0.27284 -0.00000 0.00000 -0.00001 -0.00001 -0.27285 D50 2.88276 -0.00000 0.00000 -0.00000 -0.00000 2.88275 D51 2.30173 0.00000 0.00000 -0.00001 -0.00001 2.30172 D52 -0.82586 0.00000 0.00000 -0.00001 -0.00001 -0.82586 D53 0.05896 0.00000 0.00000 0.00001 0.00001 0.05896 D54 3.05693 0.00000 0.00000 0.00001 0.00001 3.05693 D55 -2.49214 0.00000 0.00000 0.00001 0.00001 -2.49214 D56 0.50583 0.00000 0.00000 0.00000 0.00000 0.50583 D57 1.22438 0.00000 0.00000 0.00001 0.00001 1.22439 D58 -2.06084 0.00000 0.00000 0.00001 0.00001 -2.06083 D59 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0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000033 0.000004 NO Predicted change in Energy=-1.099162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704794 5.287716 7.303584 2 9 0 -1.133244 7.890917 3.766128 3 9 0 3.822564 9.715667 3.919571 4 8 0 3.136780 5.682797 4.877095 5 1 0 3.383870 5.429995 3.961547 6 7 0 5.344250 7.383675 0.976044 7 7 0 4.519352 5.987260 2.532668 8 7 0 5.005892 7.108943 3.116847 9 7 0 2.010128 7.549713 8.469476 10 7 0 -0.422586 9.362519 15.450284 11 6 0 4.742474 6.202935 1.250438 12 6 0 5.487704 7.927081 2.170919 13 6 0 4.928922 7.269578 4.559364 14 6 0 3.522457 6.995635 5.054911 15 6 0 2.376005 8.048008 4.911726 16 6 0 1.037589 7.525801 4.551418 17 6 0 0.081558 8.356557 4.102341 18 6 0 0.274767 9.788451 4.207902 19 6 0 1.550856 10.215976 4.186945 20 6 0 2.585932 9.400612 4.372437 21 6 0 3.025131 7.624242 6.286460 22 6 0 2.275301 6.935011 7.356405 23 6 0 1.066975 5.490202 8.883085 24 6 0 1.322288 6.746508 9.352206 25 6 0 0.939916 7.292742 10.667431 26 6 0 0.257096 6.517409 11.611068 27 6 0 -0.095515 7.044569 12.840455 28 6 0 0.233022 8.368266 13.148867 29 6 0 0.915283 9.152608 12.215222 30 6 0 1.262911 8.615103 10.987785 31 6 0 -0.129850 8.918739 14.422296 32 1 0 4.461262 5.483667 0.494704 33 1 0 5.921455 8.890526 2.393950 34 1 0 0.833437 6.470103 4.665979 35 1 0 -0.580749 10.406690 4.473355 36 1 0 3.628603 8.430205 6.690200 37 1 0 0.550492 4.677667 9.371304 38 1 0 -0.004285 5.489173 11.389751 39 1 0 -0.624284 6.436093 13.564811 40 1 0 1.169664 10.178641 12.454677 41 1 0 1.791215 9.216178 10.258719 42 1 0 5.264821 8.271468 4.807235 43 1 0 5.590748 6.540352 5.033389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229217 0.000000 3 F 5.961815 5.283303 0.000000 4 O 2.845087 4.933877 4.201332 0.000000 5 H 3.742827 5.147683 4.308271 0.981423 0.000000 6 N 7.594501 7.071052 4.051921 4.794174 4.071017 7 N 5.583255 6.090744 4.038568 2.738711 1.908286 8 N 5.634082 6.222703 2.973153 2.936995 2.482607 9 N 2.563037 5.667336 5.355176 4.202370 5.167378 10 N 9.354062 11.797888 12.292410 11.747415 12.725758 11 C 6.834157 6.610751 4.506639 4.000180 3.129433 12 C 6.900790 6.810502 3.004915 4.229308 3.723963 13 C 4.674775 6.145335 2.759839 2.414663 2.475608 14 C 3.358186 4.913048 2.962708 1.379822 1.914649 15 C 3.713585 3.694848 2.420329 2.484793 2.961861 16 C 3.609515 2.337200 3.598727 2.812353 3.200841 17 C 4.722354 1.343727 3.984434 4.133233 4.414731 18 C 5.646666 2.403808 3.560238 5.049290 5.359417 19 C 5.833085 3.575944 2.341465 4.851925 5.129947 20 C 5.126786 4.059441 1.354107 3.792131 4.070790 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744090 5.042026 4.683790 2.908120 3.875443 23 C 1.715412 6.065282 7.077026 4.513219 5.439961 24 C 2.543862 6.208348 6.676886 4.944743 5.919674 25 C 3.990067 7.230754 7.727473 6.398916 7.376424 26 C 4.707695 8.084718 9.060935 7.371265 8.335128 27 C 6.081495 9.172601 10.102884 8.701566 9.672021 28 C 6.769286 9.493701 9.994009 9.168739 10.147322 29 C 6.299595 8.784960 8.808356 8.415625 9.384824 30 C 4.983984 7.643189 7.597546 7.032093 8.000713 31 C 8.199165 10.752541 11.250062 10.594954 11.573454 32 H 7.348290 6.913433 5.481558 4.582495 3.630793 33 H 7.407089 7.256092 2.722815 4.920360 4.568585 34 H 3.018983 2.587717 4.475008 2.443319 2.843019 35 H 6.279952 2.671055 4.491476 6.024798 6.383388 36 H 3.735307 5.613930 3.060460 3.328286 4.062844 37 H 2.445412 6.676672 8.112293 5.281770 6.153008 38 H 4.433767 8.072332 9.397425 7.233150 8.164638 39 H 6.778373 9.919161 11.115786 9.496813 10.454674 40 H 7.123290 9.275125 8.949874 9.027840 9.979259 41 H 4.916615 7.243102 6.675377 6.577021 7.518385 42 H 5.273360 6.493377 2.225705 3.351813 3.511001 43 H 4.671565 6.974384 3.801275 2.604186 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631979 6.149757 0.000000 10 N 15.705916 14.236569 13.662380 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835434 15.436853 12 C 1.320452 2.198062 1.340252 7.204704 14.605942 13 C 3.609113 2.433019 1.453472 4.887413 12.313861 14 C 4.484045 2.893498 2.443258 3.775367 11.367905 15 C 4.974073 3.807957 3.319599 3.611059 10.982770 16 C 5.599181 4.308728 4.240188 4.037026 11.148583 17 C 6.198077 5.269863 5.174631 4.841719 11.403592 18 C 6.475145 5.939020 5.545602 5.117074 11.272039 19 C 5.720284 5.425002 4.768232 5.065567 11.466720 20 C 4.817865 4.332878 3.561524 4.532451 11.479169 21 C 5.799715 4.359284 3.772982 2.408598 9.944045 22 C 7.094275 5.403927 5.045812 1.298885 8.870303 23 C 9.187035 7.245258 7.168325 2.302650 7.767994 24 C 9.313552 7.569925 7.251206 1.377489 6.861097 25 C 10.645629 8.982818 8.577719 2.458129 5.386656 26 C 11.820883 10.043168 9.749501 3.742777 4.826613 27 C 13.056426 11.343075 10.980758 4.877947 3.505863 28 C 13.239022 11.693823 11.180680 5.071966 2.591308 29 C 12.209176 10.805581 10.182832 4.218836 3.507076 30 C 10.881576 9.433926 8.844777 2.834655 4.828398 31 C 14.598763 13.098545 12.548481 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594975 16.203914 33 H 2.148074 3.227087 2.129524 7.349032 14.523687 34 H 5.898955 4.286038 4.496366 4.125136 11.235875 35 H 7.515012 7.022012 6.627654 5.553733 11.027614 36 H 6.057248 4.903722 4.051112 2.561357 9.696411 37 H 10.039073 8.014601 8.054807 3.345517 7.736195 38 H 11.859226 9.957875 9.806450 4.102644 5.627230 39 H 13.964181 12.180583 11.887453 5.843177 3.487070 40 H 12.529884 11.279820 10.551528 4.847625 3.489266 41 H 10.106937 8.806844 8.110544 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952369 12.116578 43 H 4.151385 2.776221 2.082902 5.064222 12.354615 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073184 3.612091 1.516165 0.000000 15 C 4.733867 4.148411 2.692117 1.562800 0.000000 16 C 5.135428 5.062739 3.899768 2.590203 1.481175 17 C 5.873294 5.756844 4.988720 3.820901 2.452508 18 C 6.446931 5.898195 5.303716 4.366318 2.817750 19 C 5.908807 4.980178 4.497921 3.874426 2.430282 20 C 4.962125 3.929154 3.172672 2.669600 1.471204 21 C 5.507349 4.805586 2.594816 1.469419 1.578237 22 C 6.626138 6.180048 3.870023 2.618386 2.688002 23 C 8.501446 8.398476 6.064271 4.790682 4.901798 24 C 8.810890 8.385424 6.021025 4.834206 4.745744 25 C 10.214053 9.657924 7.295286 6.185319 5.980043 26 C 11.294254 10.884064 8.492247 7.339924 7.191223 27 C 12.587413 12.074360 9.688760 8.585267 8.365407 28 C 12.907224 12.178739 9.850795 8.844017 8.517361 29 C 11.982255 11.103917 8.846879 7.919592 7.529601 30 C 10.617996 9.800988 7.521614 6.551886 6.203149 31 C 14.304299 13.514309 11.206620 10.236482 9.873622 32 H 1.080538 3.135850 4.464263 4.895191 5.516723 33 H 3.149723 1.079865 2.881251 4.052964 4.429362 34 H 5.197872 5.478167 4.174150 2.767360 2.220291 35 H 7.509690 6.948078 6.340768 5.367477 3.807617 36 H 5.982679 4.912565 2.752880 2.177942 2.208630 37 H 9.265399 9.315595 7.003101 5.730341 5.880436 38 H 11.218147 11.004190 8.611652 7.405237 7.360585 39 H 13.435037 13.015384 10.612769 9.482982 9.299241 40 H 12.413950 11.378518 9.215782 8.391883 7.930382 41 H 9.946793 8.985450 6.790958 5.916724 5.504265 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891546 3.182353 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070467 3.646716 2.647994 22 C 3.122325 4.173995 4.696523 4.618986 3.883265 23 C 4.786216 5.660614 6.399991 6.679882 6.159910 24 C 4.871952 5.629632 6.067503 6.226506 5.782661 25 C 6.121232 6.705885 6.956760 7.135493 6.839550 26 C 7.173889 7.732675 8.093633 8.394690 8.132289 27 C 8.379955 8.837833 9.065703 9.362243 9.189583 28 C 8.676014 9.047801 9.053151 9.244824 9.144816 29 C 7.835518 8.194365 8.058023 8.123296 8.022584 30 C 6.531781 6.990835 6.951258 6.992649 6.791925 31 C 10.036803 10.337418 10.259336 10.453230 10.421485 32 H 5.687599 6.360060 7.060152 6.670672 5.822039 33 H 5.510834 6.108038 5.998481 4.906505 3.911561 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391351 4.388035 3.711105 2.720456 37 H 5.619647 6.443299 7.270273 7.651875 7.172022 38 H 7.210835 7.831704 8.374999 8.754515 8.441047 39 H 9.229872 9.681153 9.979897 10.342298 10.178094 40 H 8.337656 8.617741 8.304359 8.276599 8.242193 41 H 5.999884 6.446927 6.264144 6.158231 5.942551 42 H 4.300111 5.231666 5.249864 4.237854 2.939466 43 H 4.683446 5.875085 6.284204 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511396 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339477 7.346276 9.049098 9.481734 10.915907 33 H 5.014360 6.460993 8.788462 8.611996 9.788725 34 H 2.959985 3.087637 4.335750 4.719756 6.058506 35 H 4.902217 5.340558 6.806803 6.389184 7.097583 36 H 1.084787 2.123878 4.473735 3.903870 4.933683 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307096 4.853333 2.725981 2.737202 2.160120 39 H 8.228264 6.870286 5.066915 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402271 41 H 4.453724 3.723102 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478418 6.206918 7.348783 43 H 3.054079 4.067474 6.032205 6.075725 7.344302 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929677 13.252102 13.650157 12.783022 11.407896 33 H 11.075736 12.195940 12.177819 11.026687 9.779156 34 H 6.969122 8.247121 8.713375 8.012090 6.689596 35 H 8.171624 9.030375 8.948850 7.984193 7.003333 36 H 6.264247 7.322204 7.297136 6.197567 4.909167 37 H 2.913293 4.249066 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628220 9.735045 9.742238 8.635575 7.371062 43 H 8.468426 9.671510 9.894822 8.958939 7.647849 31 32 33 34 35 31 C 0.000000 32 H 15.061735 0.000000 33 H 13.464776 4.164851 0.000000 34 H 10.104922 5.615489 6.075236 0.000000 35 H 10.069694 8.092447 6.992949 4.187331 0.000000 36 H 8.611036 6.910831 4.891506 3.968932 5.151654 37 H 6.630390 9.733334 9.761091 5.043111 7.621767 38 H 4.579740 11.774684 11.296372 6.846393 8.505928 39 H 2.672691 14.056941 13.177977 9.017500 9.920792 40 H 2.673502 13.263422 11.200758 8.633082 8.174194 41 H 4.595034 10.788734 8.889293 6.303729 6.365059 42 H 11.044040 5.197641 2.576499 4.785606 6.232282 43 H 11.248713 4.794996 3.549552 4.771995 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628221 2.245094 0.000000 39 H 8.326091 4.696558 2.451927 0.000000 40 H 6.506350 6.336504 4.950084 4.296197 0.000000 41 H 4.089997 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481379 8.878860 10.711923 8.882059 43 H 3.188508 6.905888 8.533036 10.555693 9.373294 41 42 43 41 H 0.000000 42 H 6.532770 0.000000 43 H 6.992895 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193384 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8025902216 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000043 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 439. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2265 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 439. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1768 1234. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001010 0.000000335 -0.000000397 2 9 0.000000646 0.000002013 -0.000000383 3 9 0.000001076 -0.000000240 0.000000607 4 8 -0.000000564 -0.000000163 -0.000000286 5 1 -0.000000549 -0.000000121 -0.000000193 6 7 0.000000629 -0.000000509 0.000000586 7 7 -0.000000170 -0.000000370 0.000000098 8 7 0.000000231 -0.000000704 0.000000495 9 7 -0.000000140 -0.000000200 -0.000000302 10 7 -0.000000450 -0.000000063 0.000000194 11 6 0.000000239 -0.000000177 0.000000055 12 6 0.000000833 -0.000000718 0.000000232 13 6 0.000000347 -0.000000844 0.000000302 14 6 0.000000011 -0.000000290 0.000000130 15 6 0.000000381 0.000000347 -0.000000007 16 6 0.000000206 0.000000939 -0.000000193 17 6 0.000000672 0.000001043 -0.000000094 18 6 0.000001063 0.000001120 0.000000049 19 6 0.000001934 0.000000866 0.000000353 20 6 0.000001372 0.000000084 0.000000268 21 6 0.000000021 -0.000000231 0.000000349 22 6 -0.000000285 -0.000000130 -0.000000133 23 6 -0.000001220 0.000000087 -0.000000463 24 6 -0.000000763 -0.000000047 -0.000000113 25 6 -0.000000655 -0.000000055 -0.000000134 26 6 -0.000001115 0.000000127 -0.000000409 27 6 -0.000001006 -0.000000033 -0.000000444 28 6 -0.000000520 -0.000000049 -0.000000032 29 6 -0.000000016 -0.000000265 -0.000000018 30 6 -0.000000079 -0.000000203 0.000000070 31 6 -0.000000321 -0.000000311 -0.000000425 32 1 -0.000000098 -0.000000037 -0.000000020 33 1 0.000001180 -0.000000948 0.000000730 34 1 -0.000000193 0.000000964 -0.000000336 35 1 0.000001482 0.000001639 0.000000047 36 1 0.000000375 -0.000000633 0.000000324 37 1 -0.000001604 0.000000329 -0.000000638 38 1 -0.000001478 0.000000278 -0.000000594 39 1 -0.000001349 0.000000187 -0.000000529 40 1 0.000000345 -0.000000404 0.000000249 41 1 0.000000209 -0.000000346 0.000000184 42 1 0.000000573 -0.000001060 0.000000528 43 1 -0.000000238 -0.000001209 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002013 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000075 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 88 104 106 182 DE= 1.05D-11 DEPred=-1.10D-11 R=-9.52D-01 Trust test=-9.52D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00214 0.00273 0.00365 0.00456 0.00778 Eigenvalues --- 0.01138 0.01332 0.01564 0.01652 0.01831 Eigenvalues --- 0.01889 0.01996 0.02018 0.02046 0.02093 Eigenvalues --- 0.02120 0.02167 0.02174 0.02202 0.02216 Eigenvalues --- 0.02234 0.02243 0.02271 0.02329 0.02431 Eigenvalues --- 0.02496 0.02535 0.02596 0.02608 0.02761 Eigenvalues --- 0.03277 0.03735 0.03957 0.04926 0.05636 Eigenvalues --- 0.05723 0.05939 0.06539 0.06751 0.07571 Eigenvalues --- 0.07961 0.08592 0.09187 0.10067 0.11830 Eigenvalues --- 0.13119 0.13814 0.15275 0.15733 0.15846 Eigenvalues --- 0.15919 0.15960 0.16000 0.16020 0.16098 Eigenvalues --- 0.16401 0.17522 0.19263 0.20580 0.21189 Eigenvalues --- 0.21986 0.22293 0.22496 0.22825 0.23491 Eigenvalues --- 0.23864 0.24060 0.24412 0.24748 0.24918 Eigenvalues --- 0.24997 0.25903 0.26079 0.27236 0.28391 Eigenvalues --- 0.29056 0.29725 0.31147 0.31816 0.32377 Eigenvalues --- 0.33146 0.34107 0.34495 0.34811 0.35078 Eigenvalues --- 0.35281 0.35314 0.35391 0.35465 0.35489 Eigenvalues --- 0.35598 0.35614 0.35669 0.35902 0.35986 Eigenvalues --- 0.36078 0.36263 0.36751 0.40148 0.42333 Eigenvalues --- 0.42739 0.43529 0.45565 0.46298 0.46506 Eigenvalues --- 0.47179 0.48386 0.48797 0.49045 0.49727 Eigenvalues --- 0.51069 0.51682 0.51775 0.53115 0.54065 Eigenvalues --- 0.54947 0.56040 0.58999 0.59884 0.64662 Eigenvalues --- 0.67287 0.74325 1.25214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-8.70198380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.13614171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 -0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 A26 2.03505 -0.00000 0.00000 -0.00000 -0.00000 2.03505 A27 2.15078 0.00000 0.00000 -0.00000 -0.00000 2.15078 A28 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A29 2.08160 -0.00000 0.00000 -0.00000 -0.00000 2.08160 A30 2.10304 -0.00000 0.00000 0.00000 0.00000 2.10304 A31 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A32 2.08177 -0.00000 0.00000 -0.00000 -0.00000 2.08177 A33 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A34 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A35 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A36 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A37 2.02556 -0.00000 0.00000 0.00000 0.00000 2.02556 A38 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 A39 2.17560 -0.00000 0.00000 -0.00000 -0.00000 2.17560 A40 2.14205 -0.00000 0.00000 -0.00000 -0.00000 2.14205 A41 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 A42 2.11906 -0.00000 0.00000 -0.00000 -0.00000 2.11905 A43 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A44 2.18862 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2.10098 A63 2.07323 -0.00000 0.00000 0.00000 0.00000 2.07323 A64 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A66 2.09291 0.00000 0.00000 -0.00000 -0.00000 2.09291 A67 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A69 2.09607 0.00000 0.00000 0.00000 0.00000 2.09607 A70 2.09108 -0.00000 0.00000 0.00000 0.00000 2.09108 A71 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A72 2.09961 0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A74 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A75 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A76 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A77 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D2 3.12739 -0.00000 0.00000 -0.00001 -0.00001 3.12738 D3 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D4 3.13822 0.00000 0.00000 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D60 -2.56108 0.00000 0.00000 -0.00000 -0.00000 -2.56108 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 -0.00000 -0.00000 -0.20196 D65 -0.02055 -0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 -0.00000 0.00000 -0.00000 -0.00000 -2.83982 D68 0.48939 -0.00000 0.00000 -0.00000 -0.00000 0.48938 D69 0.49329 -0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46068 -0.00000 0.00000 -0.00000 -0.00000 -2.46069 D71 -0.26551 0.00000 0.00000 0.00000 0.00000 -0.26550 D72 2.67513 0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74838 0.00000 0.00000 0.00000 0.00000 2.74838 D74 -0.24435 -0.00000 0.00000 0.00000 0.00000 -0.24435 D75 -0.10659 0.00000 0.00000 0.00002 0.00002 -0.10657 D76 3.00916 -0.00000 0.00000 0.00001 0.00001 3.00918 D77 1.22914 0.00000 0.00000 0.00002 0.00002 1.22916 D78 -1.93829 0.00000 0.00000 0.00001 0.00001 -1.93828 D79 -2.70130 0.00000 0.00000 0.00002 0.00002 -2.70128 D80 0.41445 0.00000 0.00000 0.00001 0.00001 0.41447 D81 0.00641 -0.00000 0.00000 0.00000 0.00000 0.00641 D82 -3.13551 -0.00000 0.00000 -0.00000 -0.00000 -3.13551 D83 -3.14139 -0.00000 0.00000 0.00001 0.00001 -3.14138 D84 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 D85 -3.12578 0.00000 0.00000 0.00009 0.00009 -3.12569 D86 0.01587 0.00000 0.00000 0.00009 0.00009 0.01595 D87 0.01616 0.00000 0.00000 0.00009 0.00009 0.01625 D88 -3.12538 0.00000 0.00000 0.00009 0.00009 -3.12529 D89 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D90 0.00181 0.00000 0.00000 0.00001 0.00001 0.00182 D91 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D92 -3.13983 0.00000 0.00000 0.00001 0.00001 -3.13982 D93 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D94 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00001 -0.00001 3.13993 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-4.510259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704796 5.287710 7.303586 2 9 0 -1.133229 7.890975 3.766125 3 9 0 3.822605 9.715662 3.919595 4 8 0 3.136758 5.682795 4.877087 5 1 0 3.383838 5.429997 3.961534 6 7 0 5.344242 7.383667 0.976044 7 7 0 4.519315 5.987258 2.532659 8 7 0 5.005883 7.108925 3.116846 9 7 0 2.010125 7.549709 8.469475 10 7 0 -0.422612 9.362521 15.450275 11 6 0 4.742439 6.202938 1.250430 12 6 0 5.487713 7.927059 2.170922 13 6 0 4.928924 7.269549 4.559364 14 6 0 3.522455 6.995625 5.054912 15 6 0 2.376018 8.048016 4.911734 16 6 0 1.037594 7.525829 4.551425 17 6 0 0.081577 8.356598 4.102342 18 6 0 0.274806 9.788489 4.207901 19 6 0 1.550901 10.215998 4.186951 20 6 0 2.585965 9.400619 4.372449 21 6 0 3.025139 7.624233 6.286464 22 6 0 2.275302 6.935006 7.356406 23 6 0 1.066976 5.490196 8.883087 24 6 0 1.322287 6.746503 9.352207 25 6 0 0.939912 7.292737 10.667431 26 6 0 0.257186 6.517371 11.611109 27 6 0 -0.095430 7.044533 12.840493 28 6 0 0.233006 8.368265 13.148863 29 6 0 0.915175 9.152639 12.215177 30 6 0 1.262810 8.615133 10.987743 31 6 0 -0.129871 8.918739 14.422289 32 1 0 4.461207 5.483683 0.494690 33 1 0 5.921488 8.890492 2.393961 34 1 0 0.833426 6.470135 4.665990 35 1 0 -0.580704 10.406740 4.473346 36 1 0 3.628623 8.430185 6.690209 37 1 0 0.550488 4.677663 9.371305 38 1 0 -0.004110 5.489106 11.389827 39 1 0 -0.624124 6.436030 13.564882 40 1 0 1.169478 10.178700 12.454598 41 1 0 1.791043 9.216233 10.258646 42 1 0 5.264840 8.271430 4.807243 43 1 0 5.590738 6.540306 5.033380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229246 0.000000 3 F 5.961817 5.283306 0.000000 4 O 2.845085 4.933872 4.201332 0.000000 5 H 3.742826 5.147669 4.308270 0.981424 0.000000 6 N 7.594497 7.071035 4.051922 4.794172 4.071014 7 N 5.583246 6.090717 4.038563 2.738705 1.908280 8 N 5.634075 6.222690 2.973152 2.936992 2.482605 9 N 2.563037 5.667331 5.355170 4.202371 5.167378 10 N 9.354062 11.797872 12.292402 11.747417 12.725760 11 C 6.834151 6.610724 4.506636 4.000175 3.129428 12 C 6.900787 6.810495 3.004919 4.229307 3.723962 13 C 4.674766 6.145331 2.759840 2.414662 2.475609 14 C 3.358183 4.913046 2.962707 1.379821 1.914649 15 C 3.713594 3.694847 2.420330 2.484793 2.961858 16 C 3.609533 2.337200 3.598730 2.812351 3.200834 17 C 4.722380 1.343727 3.984437 4.133229 4.414719 18 C 5.646694 2.403807 3.560238 5.049288 5.359405 19 C 5.833105 3.575945 2.341464 4.851924 5.129939 20 C 5.126796 4.059441 1.354107 3.792130 4.070785 21 C 2.870049 4.869834 3.257621 2.401663 3.216929 22 C 1.744089 5.042031 4.683787 2.908120 3.875443 23 C 1.715412 6.065307 7.077026 4.513218 5.439960 24 C 2.543862 6.208357 6.676883 4.944743 5.919674 25 C 3.990067 7.230756 7.727469 6.398917 7.376425 26 C 4.707695 8.084789 9.060941 7.371262 8.335127 27 C 6.081495 9.172658 10.102888 8.701564 9.672019 28 C 6.769286 9.493692 9.994002 9.168741 10.147323 29 C 6.299595 8.784887 8.808338 8.415630 9.384828 30 C 4.983984 7.643113 7.597527 7.032098 8.000716 31 C 8.199164 10.752528 11.250055 10.594956 11.573455 32 H 7.348284 6.913397 5.481554 4.582489 3.630786 33 H 7.407087 7.256094 2.722825 4.920361 4.568585 34 H 3.018995 2.587716 4.475013 2.443319 2.843017 35 H 6.279987 2.671052 4.491476 6.024798 6.383378 36 H 3.735303 5.613934 3.060454 3.328288 4.062846 37 H 2.445413 6.676700 8.112294 5.281769 6.153008 38 H 4.433766 8.072467 9.397440 7.233143 8.164633 39 H 6.778372 9.919259 11.115797 9.496809 10.454672 40 H 7.123290 9.275005 8.949847 9.027848 9.979264 41 H 4.916615 7.242963 6.675346 6.577030 7.518391 42 H 5.273351 6.493379 2.225706 3.351812 3.511002 43 H 4.671550 6.974380 3.801275 2.604183 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631974 6.149756 0.000000 10 N 15.705917 14.236567 13.662384 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835429 15.436849 12 C 1.320452 2.198062 1.340252 7.204705 14.605947 13 C 3.609113 2.433019 1.453472 4.887417 12.313870 14 C 4.484044 2.893492 2.443256 3.775366 11.367907 15 C 4.974070 3.807946 3.319595 3.611053 10.982763 16 C 5.599176 4.308712 4.240182 4.037017 11.148568 17 C 6.198062 5.269838 5.174619 4.841716 11.403581 18 C 6.475125 5.938994 5.545589 5.117078 11.272037 19 C 5.720268 5.424981 4.768221 5.065570 11.466718 20 C 4.817858 4.332863 3.561517 4.532448 11.479164 21 C 5.799713 4.359278 3.772979 2.408598 9.944046 22 C 7.094273 5.403921 5.045809 1.298885 8.870303 23 C 9.187032 7.245251 7.168320 2.302650 7.767993 24 C 9.313549 7.569920 7.251204 1.377489 6.861097 25 C 10.645627 8.982813 8.577718 2.458130 5.386656 26 C 11.820880 10.043158 9.749490 3.742776 4.826613 27 C 13.056424 11.343067 10.980750 4.877947 3.505863 28 C 13.239021 11.693820 11.180682 5.071967 2.591308 29 C 12.209177 10.805583 10.182843 4.218837 3.507076 30 C 10.881576 9.433928 8.844788 2.834657 4.828398 31 C 14.598762 13.098543 12.548484 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594967 16.203906 33 H 2.148074 3.227087 2.129524 7.349036 14.523696 34 H 5.898958 4.286030 4.496365 4.125118 11.235850 35 H 7.514990 7.021986 6.627642 5.553744 11.027618 36 H 6.057246 4.903718 4.051111 2.561360 9.696417 37 H 10.039070 8.014594 8.054802 3.345517 7.736193 38 H 11.859220 9.957860 9.806430 4.102643 5.627230 39 H 13.964177 12.180571 11.887440 5.843177 3.487070 40 H 12.529887 11.279826 10.551547 4.847627 3.489266 41 H 10.106939 8.806852 8.110565 2.454880 5.645766 42 H 3.933512 3.308623 2.067830 4.952373 12.116588 43 H 4.151384 2.776223 2.082903 5.064231 12.354634 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073181 3.612092 1.516165 0.000000 15 C 4.733858 4.148413 2.692119 1.562800 0.000000 16 C 5.135415 5.062740 3.899767 2.590202 1.481175 17 C 5.873269 5.756838 4.988718 3.820900 2.452508 18 C 6.446903 5.898186 5.303715 4.366319 2.817751 19 C 5.908784 4.980171 4.497921 3.874427 2.430283 20 C 4.962111 3.929152 3.172673 2.669600 1.471204 21 C 5.507344 4.805586 2.594816 1.469419 1.578237 22 C 6.626133 6.180048 3.870022 2.618385 2.688002 23 C 8.501441 8.398475 6.064266 4.790680 4.901803 24 C 8.810885 8.385424 6.021025 4.834206 4.745744 25 C 10.214049 9.657925 7.295289 6.185319 5.980041 26 C 11.294248 10.884059 8.492232 7.339920 7.191240 27 C 12.587408 12.074357 9.688749 8.585264 8.365420 28 C 12.907220 12.178743 9.850802 8.844018 8.517355 29 C 11.982252 11.103927 8.846902 7.919597 7.529577 30 C 10.617993 9.800999 7.521638 6.551891 6.203123 31 C 14.304295 13.514313 11.206628 10.236484 9.873616 32 H 1.080538 3.135850 4.464264 4.895186 5.516711 33 H 3.149724 1.079865 2.881252 4.052967 4.429369 34 H 5.197868 5.478173 4.174151 2.767359 2.220290 35 H 7.509660 6.948068 6.340770 5.367480 3.807620 36 H 5.982676 4.912566 2.752882 2.177942 2.208629 37 H 9.265395 9.315593 7.003095 5.730339 5.880443 38 H 11.218140 11.004178 8.611622 7.405228 7.360619 39 H 13.435031 13.015377 10.612749 9.482977 9.299264 40 H 12.413949 11.378534 9.215819 8.391890 7.930343 41 H 9.946791 8.985467 6.791001 5.916734 5.504216 42 H 4.147588 2.668043 1.085381 2.173690 2.899332 43 H 3.891547 3.182351 1.092924 2.117917 3.552803 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737820 4.070474 3.646722 2.647994 22 C 3.122325 4.174001 4.696534 4.618995 3.883266 23 C 4.786227 5.660636 6.400018 6.679901 6.159918 24 C 4.871951 5.629640 6.067519 6.226518 5.782664 25 C 6.121226 6.705888 6.956772 7.135502 6.839551 26 C 7.173922 7.732733 8.093702 8.394740 8.132313 27 C 8.379979 8.837880 9.065761 9.362285 9.189603 28 C 8.676001 9.047795 9.053153 9.244827 9.144813 29 C 7.835470 8.194306 8.057968 8.123256 8.022556 30 C 6.531730 6.990772 6.951199 6.992605 6.791895 31 C 10.036789 10.337408 10.259335 10.453230 10.421480 32 H 5.687581 6.360027 7.060116 6.670643 5.822021 33 H 5.510841 6.108041 5.998482 4.906507 3.911567 34 H 1.081342 2.107538 3.396082 3.843922 3.427141 35 H 3.305243 2.186170 1.088390 2.159200 3.324192 36 H 3.479323 4.391355 4.388044 3.711113 2.720457 37 H 5.619659 6.443323 7.270302 7.651896 7.172032 38 H 7.210904 7.831813 8.375115 8.754598 8.441091 39 H 9.229918 9.681232 9.979988 10.342363 10.178128 40 H 8.337582 8.617642 8.304259 8.276524 8.242146 41 H 5.999794 6.446807 6.264022 6.158139 5.942492 42 H 4.300113 5.231668 5.249868 4.237860 2.939470 43 H 4.683444 5.875083 6.284205 5.526973 4.200819 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615093 2.219683 1.365124 0.000000 25 C 4.863223 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339471 7.346269 9.049091 9.481727 10.915899 33 H 5.014362 6.460995 8.788462 8.611999 9.788730 34 H 2.959980 3.087628 4.335751 4.719745 6.058491 35 H 4.902229 5.340575 6.806840 6.389210 7.097604 36 H 1.084787 2.123878 4.473733 3.903871 4.933685 37 H 4.931776 3.482872 1.079503 2.208197 2.944522 38 H 6.307094 4.853332 2.725981 2.737201 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929261 6.142960 5.894766 4.629056 3.402271 41 H 4.453728 3.723104 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478413 6.206918 7.348786 43 H 3.054082 4.067475 6.032197 6.075727 7.344309 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929672 13.252096 13.650149 12.783012 11.407887 33 H 11.075732 12.195938 12.177827 11.026703 9.779171 34 H 6.969143 8.247134 8.713354 8.012037 6.689540 35 H 8.171714 9.030453 8.948860 7.984132 7.003269 36 H 6.264240 7.322199 7.297140 6.197581 4.909183 37 H 2.913292 4.249064 5.290678 5.314698 4.315546 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866608 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628204 9.735034 9.742245 8.635601 7.371089 43 H 8.468401 9.671493 9.894836 8.958984 7.647895 31 32 33 34 35 31 C 0.000000 32 H 15.061727 0.000000 33 H 13.464785 4.164852 0.000000 34 H 10.104899 5.615481 6.075246 0.000000 35 H 10.069701 8.092407 6.992950 4.187330 0.000000 36 H 8.611041 6.910826 4.891509 3.968927 5.151668 37 H 6.630388 9.733329 9.761091 5.043114 7.621806 38 H 4.579740 11.774680 11.296360 6.846450 8.506074 39 H 2.672691 14.056937 13.177970 9.017533 9.920910 40 H 2.673503 13.263411 11.200781 8.633007 8.174077 41 H 4.595034 10.788723 8.889317 6.303641 6.364919 42 H 11.044049 5.197641 2.576501 4.785609 6.232289 43 H 11.248730 4.794997 3.549549 4.771993 7.304084 36 37 38 39 40 36 H 0.000000 37 H 5.544782 0.000000 38 H 6.628205 2.245095 0.000000 39 H 8.326082 4.696558 2.451927 0.000000 40 H 6.506372 6.336501 4.950084 4.296197 0.000000 41 H 4.090027 4.788002 4.288778 4.949116 2.476871 42 H 2.499594 7.481373 8.878828 10.711901 8.882100 43 H 3.188514 6.905878 8.532981 10.555658 9.373363 41 42 43 41 H 0.000000 42 H 6.532818 0.000000 43 H 6.992973 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028350417 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000055 0.000048 -0.000032 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2168 432. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2343 1823. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 5 cycles NFock= 5 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 -0.000001109 -0.000000034 -0.000000437 2 9 0.000000297 0.000001775 -0.000000408 3 9 0.000001248 -0.000000554 0.000000611 4 8 -0.000000754 -0.000000108 0.000000101 5 1 -0.000000471 0.000000014 -0.000000083 6 7 0.000000806 -0.000000408 0.000000050 7 7 -0.000000069 -0.000000413 0.000000154 8 7 0.000000613 -0.000000699 -0.000000121 9 7 -0.000000193 -0.000000169 0.000000320 10 7 -0.000000290 -0.000000325 -0.000000397 11 6 0.000000079 -0.000000164 0.000000291 12 6 0.000000605 -0.000000746 0.000000878 13 6 -0.000000183 -0.000000799 0.000000222 14 6 0.000000210 -0.000000380 -0.000000081 15 6 0.000000420 0.000000457 0.000000044 16 6 0.000000421 0.000000670 -0.000000153 17 6 0.000000879 0.000001684 -0.000000150 18 6 0.000001414 0.000001170 0.000000040 19 6 0.000001407 0.000000728 0.000000340 20 6 0.000001238 0.000000266 0.000000368 21 6 -0.000000010 -0.000000443 0.000000248 22 6 -0.000000463 -0.000000146 -0.000000045 23 6 -0.000001147 0.000000318 -0.000000450 24 6 -0.000000640 0.000000035 -0.000000422 25 6 -0.000000609 0.000000025 -0.000000252 26 6 -0.000001040 0.000000082 -0.000000438 27 6 -0.000001063 0.000000168 -0.000000359 28 6 -0.000000511 -0.000000168 -0.000000187 29 6 -0.000000035 -0.000000236 0.000000185 30 6 -0.000000150 -0.000000337 -0.000000055 31 6 -0.000000495 0.000000017 0.000000224 32 1 -0.000000019 0.000000002 -0.000000030 33 1 0.000001200 -0.000000990 0.000000640 34 1 -0.000000172 0.000000877 -0.000000410 35 1 0.000001570 0.000001603 0.000000113 36 1 0.000000438 -0.000000560 0.000000251 37 1 -0.000001595 0.000000307 -0.000000732 38 1 -0.000001538 0.000000232 -0.000000619 39 1 -0.000001423 0.000000191 -0.000000572 40 1 0.000000419 -0.000000429 0.000000264 41 1 0.000000306 -0.000000338 0.000000222 42 1 0.000000614 -0.000000957 0.000000502 43 1 -0.000000203 -0.000001215 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000603 RMS 0.000000097 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 88 104 106 183 DE= -1.00D-11 DEPred=-4.51D-11 R= 2.22D-01 Trust test= 2.22D-01 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00168 0.00269 0.00329 0.00446 0.00770 Eigenvalues --- 0.01115 0.01331 0.01559 0.01654 0.01831 Eigenvalues --- 0.01894 0.01999 0.02023 0.02046 0.02092 Eigenvalues --- 0.02120 0.02167 0.02173 0.02202 0.02217 Eigenvalues --- 0.02234 0.02241 0.02272 0.02330 0.02424 Eigenvalues --- 0.02496 0.02533 0.02597 0.02608 0.02754 Eigenvalues --- 0.03350 0.03722 0.03928 0.04894 0.05620 Eigenvalues --- 0.05726 0.05947 0.06512 0.06745 0.07568 Eigenvalues --- 0.07999 0.08584 0.09192 0.09992 0.11863 Eigenvalues --- 0.13085 0.13957 0.15268 0.15737 0.15833 Eigenvalues --- 0.15924 0.15959 0.16000 0.16019 0.16099 Eigenvalues --- 0.16404 0.17613 0.19366 0.20671 0.21225 Eigenvalues --- 0.21981 0.22294 0.22507 0.22889 0.23524 Eigenvalues --- 0.23869 0.24060 0.24412 0.24728 0.24922 Eigenvalues --- 0.25000 0.25909 0.26088 0.27206 0.28510 Eigenvalues --- 0.29065 0.29736 0.31122 0.31762 0.32379 Eigenvalues --- 0.33150 0.34086 0.34487 0.34785 0.35065 Eigenvalues --- 0.35242 0.35325 0.35394 0.35465 0.35489 Eigenvalues --- 0.35597 0.35615 0.35667 0.35904 0.35992 Eigenvalues --- 0.36078 0.36240 0.36750 0.40108 0.42304 Eigenvalues --- 0.42739 0.43456 0.45118 0.46317 0.46434 Eigenvalues --- 0.47053 0.48343 0.48671 0.48845 0.49710 Eigenvalues --- 0.51067 0.51689 0.51807 0.53166 0.54050 Eigenvalues --- 0.55053 0.56037 0.58972 0.59801 0.64551 Eigenvalues --- 0.67074 0.73688 1.25003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-5.93593965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65438 0.34562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 0.00000 2.74666 R13 2.45454 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0.00000 -0.00000 0.00182 D91 0.00068 0.00000 -0.00000 0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D93 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D96 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D99 3.13993 0.00000 0.00000 -0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 0.00000 0.00000 0.00026 D106 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.473336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704793 5.287713 7.303584 2 9 0 -1.133235 7.890956 3.766127 3 9 0 3.822590 9.715663 3.919585 4 8 0 3.136766 5.682796 4.877089 5 1 0 3.383851 5.429996 3.961539 6 7 0 5.344244 7.383669 0.976044 7 7 0 4.519331 5.987257 2.532663 8 7 0 5.005888 7.108931 3.116847 9 7 0 2.010127 7.549709 8.469476 10 7 0 -0.422604 9.362521 15.450277 11 6 0 4.742453 6.202936 1.250433 12 6 0 5.487709 7.927067 2.170921 13 6 0 4.928923 7.269559 4.559364 14 6 0 3.522456 6.995629 5.054911 15 6 0 2.376013 8.048013 4.911731 16 6 0 1.037592 7.525819 4.551422 17 6 0 0.081570 8.356585 4.102343 18 6 0 0.274792 9.788477 4.207904 19 6 0 1.550885 10.215991 4.186951 20 6 0 2.585953 9.400616 4.372445 21 6 0 3.025135 7.624236 6.286462 22 6 0 2.275301 6.935007 7.356405 23 6 0 1.066974 5.490199 8.883086 24 6 0 1.322288 6.746504 9.352207 25 6 0 0.939914 7.292739 10.667431 26 6 0 0.257156 6.517384 11.611095 27 6 0 -0.095459 7.044545 12.840480 28 6 0 0.233012 8.368265 13.148864 29 6 0 0.915212 9.152629 12.215192 30 6 0 1.262845 8.615122 10.987757 31 6 0 -0.129864 8.918739 14.422291 32 1 0 4.461229 5.483676 0.494696 33 1 0 5.921475 8.890504 2.393956 34 1 0 0.833430 6.470124 4.665984 35 1 0 -0.580720 10.406723 4.473352 36 1 0 3.628615 8.430192 6.690205 37 1 0 0.550487 4.677665 9.371303 38 1 0 -0.004169 5.489129 11.389801 39 1 0 -0.624178 6.436052 13.564858 40 1 0 1.169542 10.178680 12.454625 41 1 0 1.791103 9.216214 10.258671 42 1 0 5.264833 8.271444 4.807240 43 1 0 5.590741 6.540323 5.033384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229233 0.000000 3 F 5.961816 5.283304 0.000000 4 O 2.845086 4.933874 4.201331 0.000000 5 H 3.742827 5.147677 4.308270 0.981423 0.000000 6 N 7.594498 7.071043 4.051920 4.794172 4.071014 7 N 5.583250 6.090731 4.038565 2.738707 1.908282 8 N 5.634078 6.222697 2.973153 2.936994 2.482605 9 N 2.563037 5.667333 5.355173 4.202371 5.167378 10 N 9.354062 11.797875 12.292406 11.747416 12.725760 11 C 6.834153 6.610737 4.506636 4.000176 3.129429 12 C 6.900788 6.810498 3.004916 4.229307 3.723962 13 C 4.674770 6.145333 2.759839 2.414663 2.475608 14 C 3.358184 4.913047 2.962707 1.379822 1.914649 15 C 3.713590 3.694848 2.420329 2.484793 2.961860 16 C 3.609526 2.337200 3.598728 2.812352 3.200839 17 C 4.722369 1.343727 3.984435 4.133231 4.414726 18 C 5.646681 2.403808 3.560238 5.049288 5.359412 19 C 5.833097 3.575945 2.341464 4.851924 5.129944 20 C 5.126792 4.059441 1.354107 3.792130 4.070787 21 C 2.870049 4.869833 3.257623 2.401662 3.216929 22 C 1.744089 5.042029 4.683789 2.908120 3.875443 23 C 1.715412 6.065297 7.077027 4.513218 5.439960 24 C 2.543862 6.208353 6.676885 4.944743 5.919674 25 C 3.990067 7.230755 7.727471 6.398917 7.376424 26 C 4.707695 8.084764 9.060940 7.371263 8.335127 27 C 6.081495 9.172637 10.102888 8.701565 9.672020 28 C 6.769286 9.493693 9.994006 9.168740 10.147323 29 C 6.299595 8.784911 8.808346 8.415628 9.384826 30 C 4.983984 7.643138 7.597535 7.032096 8.000715 31 C 8.199165 10.752531 11.250058 10.594955 11.573455 32 H 7.348286 6.913414 5.481555 4.582491 3.630788 33 H 7.407088 7.256093 2.722820 4.920360 4.568584 34 H 3.018991 2.587717 4.475010 2.443319 2.843019 35 H 6.279971 2.671053 4.491476 6.024798 6.383384 36 H 3.735305 5.613932 3.060457 3.328287 4.062845 37 H 2.445413 6.676688 8.112294 5.281769 6.153008 38 H 4.433767 8.072420 9.397436 7.233145 8.164635 39 H 6.778372 9.919224 11.115794 9.496811 10.454673 40 H 7.123290 9.275045 8.949858 9.027845 9.979262 41 H 4.916615 7.243010 6.675358 6.577026 7.518389 42 H 5.273355 6.493379 2.225706 3.351813 3.511001 43 H 4.671556 6.974382 3.801275 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631976 6.149756 0.000000 10 N 15.705916 14.236568 13.662382 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436850 12 C 1.320452 2.198062 1.340252 7.204704 14.605945 13 C 3.609113 2.433019 1.453472 4.887415 12.313867 14 C 4.484044 2.893495 2.443257 3.775366 11.367906 15 C 4.974071 3.807951 3.319597 3.611056 10.982766 16 C 5.599177 4.308720 4.240185 4.037022 11.148574 17 C 6.198068 5.269851 5.174626 4.841718 11.403583 18 C 6.475134 5.939007 5.545596 5.117076 11.272035 19 C 5.720275 5.424991 4.768228 5.065568 11.466717 20 C 4.817861 4.332871 3.561521 4.532449 11.479165 21 C 5.799713 4.359281 3.772980 2.408598 9.944046 22 C 7.094273 5.403923 5.045811 1.298885 8.870303 23 C 9.187033 7.245254 7.168322 2.302650 7.767993 24 C 9.313550 7.569922 7.251205 1.377489 6.861097 25 C 10.645627 8.982815 8.577719 2.458129 5.386656 26 C 11.820881 10.043162 9.749494 3.742776 4.826613 27 C 13.056424 11.343070 10.980753 4.877947 3.505863 28 C 13.239021 11.693821 11.180682 5.071967 2.591308 29 C 12.209176 10.805583 10.182839 4.218836 3.507076 30 C 10.881576 9.433928 8.844785 2.834656 4.828398 31 C 14.598762 13.098544 12.548483 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203909 33 H 2.148074 3.227087 2.129524 7.349034 14.523692 34 H 5.898955 4.286034 4.496366 4.125127 11.235861 35 H 7.515000 7.021999 6.627649 5.553739 11.027612 36 H 6.057246 4.903720 4.051112 2.561358 9.696415 37 H 10.039071 8.014597 8.054805 3.345517 7.736194 38 H 11.859222 9.957865 9.806437 4.102643 5.627230 39 H 13.964178 12.180576 11.887445 5.843177 3.487070 40 H 12.529886 11.279824 10.551541 4.847626 3.489266 41 H 10.106938 8.806849 8.110558 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952371 12.116585 43 H 4.151385 2.776222 2.082902 5.064226 12.354626 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733862 4.148412 2.692118 1.562800 0.000000 16 C 5.135420 5.062739 3.899768 2.590203 1.481175 17 C 5.873281 5.756841 4.988720 3.820901 2.452508 18 C 6.446916 5.898190 5.303716 4.366319 2.817750 19 C 5.908795 4.980174 4.497921 3.874427 2.430282 20 C 4.962117 3.929153 3.172672 2.669600 1.471204 21 C 5.507346 4.805586 2.594816 1.469419 1.578237 22 C 6.626135 6.180048 3.870022 2.618385 2.688002 23 C 8.501442 8.398475 6.064268 4.790681 4.901801 24 C 8.810887 8.385423 6.021025 4.834206 4.745744 25 C 10.214050 9.657924 7.295287 6.185319 5.980042 26 C 11.294250 10.884061 8.492237 7.339921 7.191235 27 C 12.587410 12.074357 9.688753 8.585265 8.365416 28 C 12.907222 12.178741 9.850799 8.844017 8.517358 29 C 11.982253 11.103923 8.846894 7.919595 7.529586 30 C 10.617994 9.800995 7.521629 6.551890 6.203132 31 C 14.304296 13.514311 11.206625 10.236483 9.873618 32 H 1.080538 3.135850 4.464263 4.895188 5.516716 33 H 3.149724 1.079865 2.881252 4.052965 4.429365 34 H 5.197869 5.478169 4.174150 2.767360 2.220290 35 H 7.509674 6.948073 6.340770 5.367478 3.807619 36 H 5.982677 4.912565 2.752881 2.177942 2.208630 37 H 9.265396 9.315593 7.003098 5.730340 5.880440 38 H 11.218143 11.004182 8.611632 7.405231 7.360608 39 H 13.435033 13.015379 10.612756 9.482979 9.299256 40 H 12.413949 11.378528 9.215805 8.391887 7.930357 41 H 9.946792 8.985461 6.790985 5.916730 5.504233 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891547 3.182353 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737819 4.070471 3.646719 2.647994 22 C 3.122325 4.173998 4.696529 4.618991 3.883266 23 C 4.786223 5.660626 6.400006 6.679893 6.159915 24 C 4.871952 5.629637 6.067512 6.226513 5.782663 25 C 6.121229 6.705886 6.956766 7.135497 6.839551 26 C 7.173912 7.732713 8.093677 8.394721 8.132305 27 C 8.379971 8.837863 9.065739 9.362269 9.189596 28 C 8.676006 9.047796 9.053150 9.244824 9.144814 29 C 7.835488 8.194325 8.057984 8.123268 8.022566 30 C 6.531748 6.990793 6.951217 6.992619 6.791905 31 C 10.036794 10.337410 10.259332 10.453228 10.421482 32 H 5.687589 6.360042 7.060133 6.670657 5.822029 33 H 5.510837 6.108039 5.998481 4.906506 3.911564 34 H 1.081342 2.107538 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391353 4.388039 3.711108 2.720456 37 H 5.619654 6.443312 7.270289 7.651886 7.172028 38 H 7.210881 7.831775 8.375074 8.754569 8.441076 39 H 9.229903 9.681204 9.979954 10.342339 10.178116 40 H 8.337608 8.617675 8.304291 8.276548 8.242162 41 H 5.999826 6.446847 6.264062 6.158169 5.942512 42 H 4.300112 5.231668 5.249866 4.237857 2.939468 43 H 4.683445 5.875084 6.284205 5.526972 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346271 9.049094 9.481729 10.915902 33 H 5.014361 6.460994 8.788461 8.611998 9.788728 34 H 2.959983 3.087633 4.335752 4.719751 6.058499 35 H 4.902223 5.340567 6.806824 6.389199 7.097594 36 H 1.084787 2.123878 4.473734 3.903870 4.933684 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453726 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478415 6.206917 7.348784 43 H 3.054080 4.067474 6.032200 6.075725 7.344305 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252098 13.650152 12.783016 11.407890 33 H 11.075732 12.195938 12.177823 11.026697 9.779165 34 H 6.969139 8.247132 8.713363 8.012058 6.689562 35 H 8.171680 9.030423 8.948853 7.984150 7.003288 36 H 6.264242 7.322201 7.297138 6.197576 4.909177 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628209 9.735037 9.742243 8.635592 7.371079 43 H 8.468408 9.671497 9.894830 8.958967 7.647878 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464781 4.164852 0.000000 34 H 10.104909 5.615483 6.075241 0.000000 35 H 10.069694 8.092426 6.992949 4.187331 0.000000 36 H 8.611039 6.910828 4.891508 3.968930 5.151661 37 H 6.630389 9.733330 9.761091 5.043114 7.621788 38 H 4.579740 11.774682 11.296364 6.846433 8.506022 39 H 2.672691 14.056938 13.177972 9.017524 9.920866 40 H 2.673503 13.263415 11.200773 8.633035 8.174113 41 H 4.595034 10.788727 8.889308 6.303674 6.364964 42 H 11.044046 5.197641 2.576500 4.785608 6.232286 43 H 11.248723 4.794997 3.549551 4.771994 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628211 2.245094 0.000000 39 H 8.326085 4.696558 2.451927 0.000000 40 H 6.506364 6.336502 4.950084 4.296198 0.000000 41 H 4.090016 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481375 8.878838 10.711908 8.882086 43 H 3.188511 6.905882 8.532999 10.555669 9.373338 41 42 43 41 H 0.000000 42 H 6.532801 0.000000 43 H 6.992944 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193387 0.0637134 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027524187 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000017 -0.000016 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3257 359. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1768 1234. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001054 0.000000146 -0.000000416 2 9 0.000000482 0.000001891 -0.000000400 3 9 0.000001332 -0.000000341 0.000000564 4 8 -0.000000617 -0.000000104 -0.000000011 5 1 -0.000000534 -0.000000060 -0.000000187 6 7 0.000000750 -0.000000460 0.000000295 7 7 -0.000000101 -0.000000350 0.000000090 8 7 0.000000367 -0.000000682 0.000000143 9 7 -0.000000193 -0.000000141 -0.000000001 10 7 -0.000000371 -0.000000197 -0.000000101 11 6 0.000000129 -0.000000210 0.000000191 12 6 0.000000739 -0.000000759 0.000000624 13 6 0.000000087 -0.000000850 0.000000306 14 6 0.000000030 -0.000000355 0.000000070 15 6 0.000000464 0.000000316 0.000000065 16 6 0.000000377 0.000000761 -0.000000130 17 6 0.000000705 0.000001433 -0.000000151 18 6 0.000001360 0.000001234 0.000000042 19 6 0.000001549 0.000000677 0.000000345 20 6 0.000001082 0.000000240 0.000000337 21 6 0.000000060 -0.000000360 0.000000167 22 6 -0.000000357 -0.000000132 -0.000000102 23 6 -0.000001179 0.000000158 -0.000000473 24 6 -0.000000691 -0.000000035 -0.000000305 25 6 -0.000000624 -0.000000021 -0.000000229 26 6 -0.000001128 0.000000068 -0.000000304 27 6 -0.000000967 0.000000309 -0.000000321 28 6 -0.000000525 -0.000000091 -0.000000068 29 6 -0.000000167 -0.000000387 0.000000250 30 6 -0.000000116 -0.000000141 0.000000073 31 6 -0.000000334 -0.000000252 -0.000000363 32 1 -0.000000056 -0.000000004 -0.000000023 33 1 0.000001186 -0.000000969 0.000000671 34 1 -0.000000187 0.000000931 -0.000000362 35 1 0.000001541 0.000001599 0.000000083 36 1 0.000000404 -0.000000601 0.000000292 37 1 -0.000001608 0.000000317 -0.000000675 38 1 -0.000001488 0.000000218 -0.000000619 39 1 -0.000001354 0.000000179 -0.000000583 40 1 0.000000370 -0.000000437 0.000000217 41 1 0.000000254 -0.000000338 0.000000172 42 1 0.000000592 -0.000001004 0.000000512 43 1 -0.000000208 -0.000001198 0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000054 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 88 104 106 184 DE= -6.82D-12 DEPred=-1.47D-11 R= 4.63D-01 Trust test= 4.63D-01 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00206 0.00259 0.00335 0.00461 0.00762 Eigenvalues --- 0.01115 0.01327 0.01561 0.01651 0.01831 Eigenvalues --- 0.01889 0.01995 0.02016 0.02046 0.02091 Eigenvalues --- 0.02120 0.02167 0.02173 0.02201 0.02215 Eigenvalues --- 0.02234 0.02242 0.02268 0.02330 0.02412 Eigenvalues --- 0.02500 0.02534 0.02594 0.02608 0.02748 Eigenvalues --- 0.03224 0.03684 0.03922 0.04919 0.05596 Eigenvalues --- 0.05733 0.05941 0.06508 0.06744 0.07554 Eigenvalues --- 0.07961 0.08588 0.09163 0.10020 0.11857 Eigenvalues --- 0.13101 0.13794 0.15271 0.15729 0.15851 Eigenvalues --- 0.15913 0.15961 0.16000 0.16020 0.16096 Eigenvalues --- 0.16390 0.17560 0.19269 0.20562 0.21073 Eigenvalues --- 0.21990 0.22289 0.22438 0.22834 0.23489 Eigenvalues --- 0.23904 0.24071 0.24412 0.24806 0.24921 Eigenvalues --- 0.24994 0.25900 0.26069 0.27198 0.28395 Eigenvalues --- 0.28988 0.29711 0.31141 0.31757 0.32374 Eigenvalues --- 0.33153 0.34038 0.34480 0.34804 0.35055 Eigenvalues --- 0.35259 0.35313 0.35390 0.35467 0.35489 Eigenvalues --- 0.35562 0.35612 0.35672 0.35900 0.35980 Eigenvalues --- 0.36076 0.36264 0.36691 0.40190 0.42401 Eigenvalues --- 0.42740 0.43371 0.45375 0.46286 0.46422 Eigenvalues --- 0.47105 0.48415 0.48786 0.48947 0.49695 Eigenvalues --- 0.51043 0.51729 0.51787 0.53083 0.54141 Eigenvalues --- 0.55009 0.56040 0.59023 0.59818 0.64659 Eigenvalues --- 0.66672 0.71576 1.22688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-4.55694666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.06330787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 -0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 -0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28107 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 -0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 -0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 -0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 0.00000 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0.00000 0.00000 0.00000 2.45231 D42 -0.07057 -0.00000 0.00000 0.00000 0.00000 -0.07057 D43 0.09847 0.00000 0.00000 0.00000 0.00000 0.09847 D44 2.66864 0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35732 0.00000 0.00000 0.00000 0.00000 -2.35732 D46 0.21285 0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86659 -0.00000 0.00000 0.00000 0.00000 -2.86659 D48 0.28901 0.00000 0.00000 0.00000 0.00000 0.28902 D49 -0.27285 -0.00000 0.00000 0.00000 0.00000 -0.27284 D50 2.88276 -0.00000 0.00000 0.00000 0.00000 2.88276 D51 2.30173 0.00000 0.00000 0.00000 0.00000 2.30173 D52 -0.82586 0.00000 0.00000 0.00000 0.00000 -0.82585 D53 0.05896 0.00000 0.00000 -0.00001 -0.00001 0.05895 D54 3.05693 0.00000 0.00000 -0.00000 -0.00000 3.05692 D55 -2.49214 0.00000 0.00000 -0.00000 -0.00000 -2.49215 D56 0.50583 0.00000 0.00000 -0.00000 -0.00000 0.50582 D57 1.22438 0.00000 0.00000 -0.00000 -0.00000 1.22438 D58 -2.06083 0.00000 0.00000 -0.00000 -0.00000 -2.06084 D59 -0.20589 0.00000 0.00000 0.00000 0.00000 -0.20589 D60 -2.56108 0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13520 0.00000 0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 0.00000 0.00000 -0.00000 -0.00000 -0.20196 D65 -0.02055 0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 -0.00000 0.00000 -0.00000 -0.00000 -2.83982 D68 0.48938 0.00000 0.00000 -0.00000 -0.00000 0.48938 D69 0.49329 -0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46069 -0.00000 0.00000 -0.00000 -0.00000 -2.46069 D71 -0.26550 -0.00000 0.00000 0.00000 0.00000 -0.26550 D72 2.67514 -0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74838 0.00000 0.00000 0.00000 0.00000 2.74838 D74 -0.24435 0.00000 0.00000 0.00000 0.00000 -0.24435 D75 -0.10658 0.00000 0.00000 0.00001 0.00001 -0.10657 D76 3.00917 0.00000 0.00000 0.00001 0.00001 3.00918 D77 1.22915 0.00000 0.00000 0.00001 0.00001 1.22916 D78 -1.93829 0.00000 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3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00001 -0.00001 3.13993 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.615732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704794 5.287708 7.303586 2 9 0 -1.133228 7.891003 3.766129 3 9 0 3.822617 9.715657 3.919597 4 8 0 3.136748 5.682793 4.877083 5 1 0 3.383825 5.429997 3.961529 6 7 0 5.344247 7.383661 0.976044 7 7 0 4.519303 5.987257 2.532653 8 7 0 5.005882 7.108917 3.116844 9 7 0 2.010125 7.549705 8.469475 10 7 0 -0.422624 9.362523 15.450269 11 6 0 4.742431 6.202938 1.250425 12 6 0 5.487722 7.927049 2.170924 13 6 0 4.928923 7.269538 4.559363 14 6 0 3.522452 6.995621 5.054911 15 6 0 2.376021 8.048018 4.911736 16 6 0 1.037594 7.525841 4.551426 17 6 0 0.081582 8.356617 4.102347 18 6 0 0.274820 9.788507 4.207909 19 6 0 1.550917 10.216007 4.186960 20 6 0 2.585976 9.400621 4.372453 21 6 0 3.025141 7.624229 6.286464 22 6 0 2.275301 6.935003 7.356405 23 6 0 1.066975 5.490194 8.883087 24 6 0 1.322287 6.746500 9.352207 25 6 0 0.939912 7.292735 10.667431 26 6 0 0.257226 6.517355 11.611126 27 6 0 -0.095394 7.044518 12.840509 28 6 0 0.233000 8.368265 13.148860 29 6 0 0.915130 9.152653 12.215157 30 6 0 1.262769 8.615145 10.987724 31 6 0 -0.129880 8.918740 14.422284 32 1 0 4.461192 5.483688 0.494683 33 1 0 5.921507 8.890476 2.393966 34 1 0 0.833420 6.470148 4.665989 35 1 0 -0.580686 10.406762 4.473357 36 1 0 3.628629 8.430177 6.690211 37 1 0 0.550484 4.677662 9.371304 38 1 0 -0.004035 5.489078 11.389860 39 1 0 -0.624056 6.436005 13.564912 40 1 0 1.169400 10.178725 12.454564 41 1 0 1.790972 9.216256 10.258615 42 1 0 5.264846 8.271417 4.807244 43 1 0 5.590732 6.540290 5.033377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229255 0.000000 3 F 5.961819 5.283305 0.000000 4 O 2.845084 4.933873 4.201331 0.000000 5 H 3.742825 5.147669 4.308269 0.981424 0.000000 6 N 7.594499 7.071043 4.051922 4.794174 4.071017 7 N 5.583245 6.090715 4.038558 2.738705 1.908280 8 N 5.634074 6.222692 2.973150 2.936993 2.482606 9 N 2.563037 5.667329 5.355171 4.202371 5.167378 10 N 9.354062 11.797858 12.292402 11.747417 12.725760 11 C 6.834152 6.610726 4.506632 4.000177 3.129430 12 C 6.900788 6.810503 3.004921 4.229309 3.723965 13 C 4.674763 6.145332 2.759839 2.414662 2.475610 14 C 3.358182 4.913046 2.962707 1.379822 1.914649 15 C 3.713597 3.694848 2.420330 2.484793 2.961858 16 C 3.609539 2.337200 3.598730 2.812352 3.200834 17 C 4.722388 1.343727 3.984436 4.133230 4.414719 18 C 5.646701 2.403807 3.560238 5.049288 5.359405 19 C 5.833110 3.575944 2.341464 4.851923 5.129938 20 C 5.126800 4.059441 1.354107 3.792130 4.070784 21 C 2.870049 4.869834 3.257622 2.401663 3.216929 22 C 1.744089 5.042032 4.683788 2.908120 3.875443 23 C 1.715412 6.065314 7.077028 4.513217 5.439959 24 C 2.543862 6.208358 6.676885 4.944743 5.919673 25 C 3.990067 7.230754 7.727470 6.398917 7.376424 26 C 4.707695 8.084816 9.060947 7.371261 8.335125 27 C 6.081495 9.172677 10.102894 8.701563 9.672018 28 C 6.769286 9.493682 9.994003 9.168741 10.147323 29 C 6.299595 8.784851 8.808335 8.415631 9.384828 30 C 4.983984 7.643076 7.597524 7.032100 8.000717 31 C 8.199164 10.752516 11.250055 10.594956 11.573455 32 H 7.348285 6.913397 5.481548 4.582490 3.630788 33 H 7.407089 7.256105 2.722832 4.920364 4.568588 34 H 3.019002 2.587717 4.475012 2.443319 2.843017 35 H 6.279994 2.671052 4.491476 6.024798 6.383377 36 H 3.735302 5.613933 3.060456 3.328288 4.062846 37 H 2.445413 6.676707 8.112296 5.281768 6.153007 38 H 4.433766 8.072521 9.397450 7.233140 8.164631 39 H 6.778372 9.919295 11.115804 9.496807 10.454670 40 H 7.123290 9.274948 8.949840 9.027850 9.979265 41 H 4.916616 7.242900 6.675337 6.577033 7.518393 42 H 5.273349 6.493380 2.225707 3.351813 3.511003 43 H 4.671544 6.974380 3.801275 2.604183 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631973 6.149757 0.000000 10 N 15.705919 14.236567 13.662385 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835430 15.436850 12 C 1.320452 2.198062 1.340252 7.204708 14.605950 13 C 3.609113 2.433020 1.453472 4.887417 12.313873 14 C 4.484045 2.893491 2.443256 3.775367 11.367908 15 C 4.974074 3.807943 3.319596 3.611053 10.982759 16 C 5.599181 4.308710 4.240184 4.037015 11.148561 17 C 6.198069 5.269836 5.174621 4.841714 11.403569 18 C 6.475131 5.938991 5.545591 5.117075 11.272025 19 C 5.720273 5.424977 4.768222 5.065568 11.466710 20 C 4.817861 4.332860 3.561518 4.532447 11.479160 21 C 5.799715 4.359277 3.772980 2.408598 9.944046 22 C 7.094275 5.403920 5.045810 1.298885 8.870303 23 C 9.187034 7.245250 7.168320 2.302650 7.767993 24 C 9.313551 7.569919 7.251204 1.377489 6.861097 25 C 10.645629 8.982813 8.577719 2.458130 5.386656 26 C 11.820882 10.043156 9.749487 3.742776 4.826613 27 C 13.056425 11.343065 10.980748 4.877947 3.505863 28 C 13.239023 11.693820 11.180684 5.071967 2.591308 29 C 12.209180 10.805585 10.182849 4.218837 3.507076 30 C 10.881579 9.433930 8.844794 2.834657 4.828398 31 C 14.598764 13.098543 12.548486 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594967 16.203905 33 H 2.148074 3.227087 2.129524 7.349040 14.523701 34 H 5.898963 4.286028 4.496367 4.125117 11.235844 35 H 7.514997 7.021983 6.627643 5.553741 11.027602 36 H 6.057247 4.903717 4.051111 2.561360 9.696419 37 H 10.039073 8.014593 8.054802 3.345517 7.736193 38 H 11.859221 9.957855 9.806423 4.102643 5.627230 39 H 13.964178 12.180568 11.887436 5.843177 3.487070 40 H 12.529890 11.279830 10.551555 4.847627 3.489266 41 H 10.106943 8.806855 8.110574 2.454880 5.645766 42 H 3.933511 3.308623 2.067830 4.952374 12.116591 43 H 4.151383 2.776225 2.082903 5.064231 12.354638 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073181 3.612094 1.516165 0.000000 15 C 4.733858 4.148417 2.692119 1.562800 0.000000 16 C 5.135416 5.062746 3.899768 2.590203 1.481175 17 C 5.873271 5.756846 4.988719 3.820900 2.452508 18 C 6.446903 5.898193 5.303715 4.366319 2.817751 19 C 5.908783 4.980177 4.497921 3.874426 2.430283 20 C 4.962110 3.929157 3.172672 2.669600 1.471204 21 C 5.507344 4.805588 2.594816 1.469419 1.578237 22 C 6.626133 6.180050 3.870021 2.618385 2.688002 23 C 8.501442 8.398476 6.064264 4.790680 4.901805 24 C 8.810886 8.385426 6.021025 4.834206 4.745744 25 C 10.214050 9.657927 7.295289 6.185319 5.980041 26 C 11.294248 10.884059 8.492225 7.339918 7.191248 27 C 12.587408 12.074357 9.688745 8.585263 8.365426 28 C 12.907221 12.178746 9.850804 8.844018 8.517353 29 C 11.982253 11.103933 8.846911 7.919599 7.529567 30 C 10.617993 9.801004 7.521647 6.551893 6.203112 31 C 14.304295 13.514316 11.206631 10.236484 9.873613 32 H 1.080538 3.135850 4.464264 4.895186 5.516709 33 H 3.149724 1.079865 2.881251 4.052970 4.429376 34 H 5.197869 5.478178 4.174151 2.767360 2.220290 35 H 7.509661 6.948075 6.340770 5.367479 3.807620 36 H 5.982676 4.912567 2.752882 2.177942 2.208629 37 H 9.265396 9.315595 7.003094 5.730338 5.880445 38 H 11.218140 11.004176 8.611608 7.405226 7.360634 39 H 13.435032 13.015375 10.612740 9.482975 9.299274 40 H 12.413950 11.378541 9.215833 8.391893 7.930327 41 H 9.946792 8.985475 6.791017 5.916737 5.504196 42 H 4.147587 2.668042 1.085381 2.173690 2.899333 43 H 3.891548 3.182350 1.092924 2.117917 3.552803 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737820 4.070474 3.646721 2.647994 22 C 3.122325 4.174001 4.696535 4.618995 3.883267 23 C 4.786231 5.660641 6.400023 6.679905 6.159921 24 C 4.871952 5.629641 6.067520 6.226519 5.782665 25 C 6.121225 6.705886 6.956770 7.135500 6.839551 26 C 7.173937 7.732755 8.093724 8.394755 8.132323 27 C 8.379990 8.837896 9.065777 9.362297 9.189610 28 C 8.675996 9.047787 9.053145 9.244821 9.144811 29 C 7.835450 8.194276 8.057935 8.123232 8.022544 30 C 6.531709 6.990741 6.951166 6.992581 6.791882 31 C 10.036782 10.337398 10.259324 10.453222 10.421477 32 H 5.687581 6.360027 7.060115 6.670641 5.822018 33 H 5.510850 6.108052 5.998494 4.906518 3.911576 34 H 1.081342 2.107538 3.396083 3.843922 3.427141 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479322 4.391354 4.388042 3.711111 2.720457 37 H 5.619663 6.443328 7.270307 7.651899 7.172034 38 H 7.210934 7.831855 8.375158 8.754628 8.441109 39 H 9.229937 9.681261 9.980017 10.342384 10.178141 40 H 8.337550 8.617595 8.304207 8.276486 8.242126 41 H 5.999757 6.446753 6.263962 6.158094 5.942467 42 H 4.300114 5.231669 5.249869 4.237859 2.939470 43 H 4.683445 5.875083 6.284205 5.526973 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615093 2.219683 1.365124 0.000000 25 C 4.863223 3.588054 2.539524 1.474584 0.000000 26 C 6.102339 4.727548 3.025385 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445946 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511398 4.953721 3.761892 2.419786 30 C 5.117589 4.127297 3.772685 2.484007 1.398425 31 C 8.821649 7.723131 6.623451 5.703780 4.229335 32 H 6.339470 7.346269 9.049092 9.481727 10.915899 33 H 5.014366 6.460998 8.788464 8.612002 9.788733 34 H 2.959981 3.087629 4.335756 4.719746 6.058490 35 H 4.902228 5.340575 6.806846 6.389210 7.097601 36 H 1.084787 2.123878 4.473732 3.903870 4.933686 37 H 4.931776 3.482872 1.079503 2.208197 2.944521 38 H 6.307093 4.853332 2.725981 2.737201 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929262 6.142961 5.894765 4.629056 3.402270 41 H 4.453729 3.723105 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478411 6.206917 7.348786 43 H 3.054081 4.067473 6.032193 6.075725 7.344308 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929673 13.252097 13.650149 12.783011 11.407885 33 H 11.075731 12.195939 12.177831 11.026711 9.779179 34 H 6.969158 8.247144 8.713349 8.012019 6.689521 35 H 8.171739 9.030472 8.948849 7.984092 7.003228 36 H 6.264236 7.322197 7.297141 6.197587 4.909189 37 H 2.913293 4.249065 5.290678 5.314697 4.315546 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628198 9.735029 9.742248 8.635611 7.371099 43 H 8.468388 9.671483 9.894839 8.958999 7.647911 31 32 33 34 35 31 C 0.000000 32 H 15.061726 0.000000 33 H 13.464789 4.164852 0.000000 34 H 10.104893 5.615481 6.075254 0.000000 35 H 10.069687 8.092406 6.992961 4.187330 0.000000 36 H 8.611042 6.910826 4.891512 3.968928 5.151666 37 H 6.630388 9.733330 9.761093 5.043119 7.621811 38 H 4.579740 11.774683 11.296357 6.846479 8.506125 39 H 2.672690 14.056939 13.177969 9.017551 9.920946 40 H 2.673502 13.263408 11.200792 8.632979 8.174011 41 H 4.595033 10.788721 8.889328 6.303609 6.364847 42 H 11.044052 5.197641 2.576500 4.785610 6.232289 43 H 11.248734 4.794999 3.549546 4.771993 7.304083 36 37 38 39 40 36 H 0.000000 37 H 5.544782 0.000000 38 H 6.628199 2.245096 0.000000 39 H 8.326077 4.696558 2.451927 0.000000 40 H 6.506381 6.336500 4.950084 4.296197 0.000000 41 H 4.090038 4.788002 4.288778 4.949116 2.476871 42 H 2.499594 7.481371 8.878814 10.711892 8.882116 43 H 3.188514 6.905874 8.532956 10.555640 9.373387 41 42 43 41 H 0.000000 42 H 6.532837 0.000000 43 H 6.993002 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027607353 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000042 0.000036 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1682 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2012 765. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001122 -0.000000039 -0.000000474 2 9 0.000000318 0.000001776 -0.000000395 3 9 0.000001205 -0.000000527 0.000000594 4 8 -0.000000730 -0.000000117 0.000000113 5 1 -0.000000465 0.000000095 -0.000000074 6 7 0.000000775 -0.000000413 0.000000054 7 7 -0.000000014 -0.000000424 0.000000125 8 7 0.000000508 -0.000000661 -0.000000027 9 7 -0.000000212 -0.000000182 0.000000247 10 7 -0.000000302 -0.000000307 -0.000000343 11 6 0.000000046 -0.000000186 0.000000276 12 6 0.000000649 -0.000000764 0.000000868 13 6 -0.000000092 -0.000000837 0.000000224 14 6 0.000000243 -0.000000433 -0.000000106 15 6 0.000000310 0.000000522 0.000000002 16 6 0.000000468 0.000000677 -0.000000151 17 6 0.000000835 0.000001711 -0.000000168 18 6 0.000001285 0.000000983 0.000000066 19 6 0.000001589 0.000000867 0.000000281 20 6 0.000001247 0.000000209 0.000000420 21 6 0.000000027 -0.000000485 0.000000293 22 6 -0.000000508 -0.000000096 0.000000000 23 6 -0.000001142 0.000000336 -0.000000457 24 6 -0.000000635 0.000000025 -0.000000378 25 6 -0.000000618 0.000000010 -0.000000228 26 6 -0.000001027 0.000000096 -0.000000479 27 6 -0.000001079 0.000000050 -0.000000420 28 6 -0.000000500 -0.000000179 -0.000000209 29 6 0.000000025 -0.000000190 0.000000091 30 6 -0.000000147 -0.000000341 -0.000000065 31 6 -0.000000522 0.000000063 0.000000293 32 1 -0.000000005 -0.000000006 -0.000000038 33 1 0.000001186 -0.000000969 0.000000637 34 1 -0.000000169 0.000000878 -0.000000388 35 1 0.000001552 0.000001632 0.000000120 36 1 0.000000476 -0.000000573 0.000000228 37 1 -0.000001596 0.000000310 -0.000000734 38 1 -0.000001535 0.000000245 -0.000000610 39 1 -0.000001438 0.000000185 -0.000000563 40 1 0.000000429 -0.000000410 0.000000274 41 1 0.000000300 -0.000000339 0.000000242 42 1 0.000000584 -0.000000989 0.000000526 43 1 -0.000000197 -0.000001202 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001776 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000096 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 104 106 185 DE= 1.46D-11 DEPred=-2.62D-11 R=-5.56D-01 Trust test=-5.56D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00166 0.00256 0.00329 0.00460 0.00764 Eigenvalues --- 0.01114 0.01325 0.01561 0.01650 0.01832 Eigenvalues --- 0.01891 0.01997 0.02018 0.02048 0.02091 Eigenvalues --- 0.02120 0.02167 0.02174 0.02201 0.02217 Eigenvalues --- 0.02234 0.02245 0.02270 0.02330 0.02410 Eigenvalues --- 0.02495 0.02534 0.02595 0.02609 0.02751 Eigenvalues --- 0.03253 0.03663 0.03917 0.04907 0.05594 Eigenvalues --- 0.05738 0.05942 0.06510 0.06744 0.07553 Eigenvalues --- 0.07981 0.08589 0.09178 0.10035 0.11869 Eigenvalues --- 0.13101 0.13766 0.15271 0.15730 0.15854 Eigenvalues --- 0.15910 0.15964 0.16000 0.16020 0.16096 Eigenvalues --- 0.16393 0.17607 0.19336 0.20607 0.21100 Eigenvalues --- 0.21990 0.22292 0.22470 0.22870 0.23502 Eigenvalues --- 0.23932 0.24071 0.24412 0.24826 0.24923 Eigenvalues --- 0.24997 0.25901 0.26070 0.27207 0.28480 Eigenvalues --- 0.28950 0.29729 0.31128 0.31760 0.32381 Eigenvalues --- 0.33157 0.34002 0.34467 0.34803 0.35055 Eigenvalues --- 0.35256 0.35310 0.35388 0.35468 0.35491 Eigenvalues --- 0.35551 0.35611 0.35672 0.35901 0.35980 Eigenvalues --- 0.36075 0.36267 0.36654 0.40162 0.42395 Eigenvalues --- 0.42739 0.43344 0.45274 0.46284 0.46397 Eigenvalues --- 0.47085 0.48419 0.48779 0.48942 0.49702 Eigenvalues --- 0.51026 0.51730 0.51814 0.53282 0.54239 Eigenvalues --- 0.55040 0.56045 0.59025 0.59821 0.64579 Eigenvalues --- 0.66166 0.70073 1.22165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-7.97277354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52746 0.47254 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 -0.00000 0.00000 0.00000 2.74666 R13 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0.00000 -0.00000 0.00182 D91 0.00068 0.00000 -0.00000 0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D93 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D96 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D99 3.13993 0.00000 0.00000 -0.00000 0.00000 3.13993 D100 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 0.00000 0.00000 0.00026 D106 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 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 0.000022 0.000004 NO Predicted change in Energy=-1.989889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704797 5.287709 7.303585 2 9 0 -1.133234 7.890983 3.766142 3 9 0 3.822603 9.715658 3.919588 4 8 0 3.136758 5.682794 4.877085 5 1 0 3.383838 5.429996 3.961532 6 7 0 5.344244 7.383665 0.976041 7 7 0 4.519317 5.987256 2.532656 8 7 0 5.005885 7.108923 3.116843 9 7 0 2.010130 7.549706 8.469476 10 7 0 -0.422623 9.362525 15.450267 11 6 0 4.742441 6.202936 1.250427 12 6 0 5.487714 7.927057 2.170919 13 6 0 4.928924 7.269547 4.559361 14 6 0 3.522456 6.995624 5.054910 15 6 0 2.376019 8.048015 4.911735 16 6 0 1.037594 7.525831 4.551428 17 6 0 0.081575 8.356603 4.102355 18 6 0 0.274807 9.788494 4.207918 19 6 0 1.550902 10.216000 4.186962 20 6 0 2.585966 9.400619 4.372451 21 6 0 3.025142 7.624230 6.286463 22 6 0 2.275305 6.935003 7.356406 23 6 0 1.066977 5.490195 8.883086 24 6 0 1.322290 6.746501 9.352207 25 6 0 0.939914 7.292736 10.667430 26 6 0 0.257193 6.517369 11.611110 27 6 0 -0.095427 7.044532 12.840493 28 6 0 0.233002 8.368266 13.148859 29 6 0 0.915166 9.152642 12.215171 30 6 0 1.262804 8.615134 10.987738 31 6 0 -0.129879 8.918742 14.422283 32 1 0 4.461209 5.483681 0.494687 33 1 0 5.921490 8.890489 2.393958 34 1 0 0.833425 6.470136 4.665989 35 1 0 -0.580700 10.406745 4.473371 36 1 0 3.628627 8.430182 6.690208 37 1 0 0.550487 4.677663 9.371303 38 1 0 -0.004097 5.489101 11.389831 39 1 0 -0.624117 6.436028 13.564883 40 1 0 1.169464 10.178705 12.454589 41 1 0 1.791034 9.216236 10.258640 42 1 0 5.264840 8.271429 4.807239 43 1 0 5.590738 6.540306 5.033377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229241 0.000000 3 F 5.961818 5.283304 0.000000 4 O 2.845085 4.933875 4.201331 0.000000 5 H 3.742825 5.147677 4.308268 0.981423 0.000000 6 N 7.594499 7.071050 4.051919 4.794174 4.071016 7 N 5.583248 6.090730 4.038561 2.738707 1.908282 8 N 5.634076 6.222699 2.973151 2.936994 2.482606 9 N 2.563037 5.667324 5.355174 4.202371 5.167378 10 N 9.354062 11.797847 12.292405 11.747417 12.725760 11 C 6.834153 6.610740 4.506633 4.000177 3.129430 12 C 6.900788 6.810506 3.004918 4.229308 3.723964 13 C 4.674767 6.145334 2.759839 2.414663 2.475609 14 C 3.358183 4.913047 2.962707 1.379822 1.914649 15 C 3.713594 3.694848 2.420329 2.484793 2.961859 16 C 3.609531 2.337200 3.598728 2.812353 3.200838 17 C 4.722376 1.343727 3.984435 4.133231 4.414725 18 C 5.646688 2.403808 3.560238 5.049289 5.359411 19 C 5.833102 3.575945 2.341464 4.851924 5.129942 20 C 5.126796 4.059441 1.354107 3.792130 4.070786 21 C 2.870049 4.869832 3.257624 2.401663 3.216929 22 C 1.744090 5.042026 4.683790 2.908120 3.875443 23 C 1.715412 6.065297 7.077028 4.513217 5.439960 24 C 2.543862 6.208346 6.676886 4.944743 5.919673 25 C 3.990067 7.230742 7.727472 6.398917 7.376424 26 C 4.707695 8.084778 9.060945 7.371262 8.335126 27 C 6.081495 9.172643 10.102892 8.701564 9.672019 28 C 6.769286 9.493670 9.994005 9.168741 10.147323 29 C 6.299595 8.784863 8.808341 8.415630 9.384828 30 C 4.983984 7.643092 7.597531 7.032098 8.000716 31 C 8.199164 10.752505 11.250058 10.594956 11.573455 32 H 7.348286 6.913415 5.481550 4.582492 3.630789 33 H 7.407089 7.256102 2.722825 4.920362 4.568586 34 H 3.018996 2.587717 4.475010 2.443320 2.843019 35 H 6.279979 2.671053 4.491476 6.024798 6.383383 36 H 3.735304 5.613931 3.060459 3.328287 4.062845 37 H 2.445413 6.676689 8.112295 5.281768 6.153007 38 H 4.433766 8.072461 9.397444 7.233143 8.164633 39 H 6.778372 9.919245 11.115800 9.496809 10.454671 40 H 7.123290 9.274978 8.949850 9.027848 9.979264 41 H 4.916616 7.242940 6.675349 6.577030 7.518391 42 H 5.273352 6.493379 2.225707 3.351813 3.511002 43 H 4.671551 6.974383 3.801275 2.604184 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631976 6.149757 0.000000 10 N 15.705918 14.236569 13.662386 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436851 12 C 1.320452 2.198062 1.340252 7.204707 14.605949 13 C 3.609113 2.433019 1.453472 4.887417 12.313872 14 C 4.484045 2.893494 2.443257 3.775367 11.367908 15 C 4.974073 3.807948 3.319597 3.611053 10.982759 16 C 5.599182 4.308718 4.240187 4.037015 11.148559 17 C 6.198074 5.269849 5.174627 4.841709 11.403561 18 C 6.475139 5.939004 5.545597 5.117068 11.272013 19 C 5.720278 5.424988 4.768227 5.065564 11.466702 20 C 4.817863 4.332867 3.561521 4.532447 11.479158 21 C 5.799715 4.359279 3.772980 2.408598 9.944046 22 C 7.094275 5.403922 5.045811 1.298885 8.870303 23 C 9.187034 7.245253 7.168322 2.302650 7.767993 24 C 9.313551 7.569921 7.251206 1.377489 6.861097 25 C 10.645629 8.982815 8.577720 2.458129 5.386656 26 C 11.820882 10.043159 9.749492 3.742776 4.826613 27 C 13.056425 11.343068 10.980751 4.877947 3.505863 28 C 13.239023 11.693822 11.180684 5.071967 2.591308 29 C 12.209179 10.805585 10.182846 4.218837 3.507076 30 C 10.881578 9.433930 8.844791 2.834657 4.828398 31 C 14.598764 13.098545 12.548486 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203908 33 H 2.148074 3.227087 2.129524 7.349038 14.523698 34 H 5.898961 4.286033 4.496368 4.125120 11.235846 35 H 7.515005 7.021996 6.627649 5.553730 11.027585 36 H 6.057247 4.903719 4.051112 2.561360 9.696419 37 H 10.039072 8.014595 8.054804 3.345517 7.736193 38 H 11.859222 9.957861 9.806431 4.102643 5.627230 39 H 13.964179 12.180573 11.887441 5.843177 3.487070 40 H 12.529889 11.279828 10.551550 4.847627 3.489266 41 H 10.106941 8.806854 8.110567 2.454880 5.645766 42 H 3.933511 3.308623 2.067830 4.952373 12.116591 43 H 4.151384 2.776223 2.082903 5.064229 12.354636 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612092 1.516165 0.000000 15 C 4.733862 4.148415 2.692118 1.562800 0.000000 16 C 5.135422 5.062744 3.899768 2.590203 1.481175 17 C 5.873282 5.756847 4.988720 3.820901 2.452508 18 C 6.446916 5.898195 5.303716 4.366319 2.817750 19 C 5.908794 4.980178 4.497921 3.874426 2.430282 20 C 4.962116 3.929156 3.172672 2.669600 1.471204 21 C 5.507346 4.805587 2.594816 1.469419 1.578237 22 C 6.626135 6.180049 3.870022 2.618385 2.688002 23 C 8.501442 8.398476 6.064266 4.790681 4.901802 24 C 8.810887 8.385425 6.021026 4.834206 4.745743 25 C 10.214051 9.657927 7.295289 6.185320 5.980039 26 C 11.294250 10.884060 8.492232 7.339920 7.191240 27 C 12.587410 12.074358 9.688750 8.585265 8.365419 28 C 12.907222 12.178744 9.850804 8.844018 8.517352 29 C 11.982254 11.103929 8.846905 7.919598 7.529573 30 C 10.617994 9.801000 7.521640 6.551892 6.203119 31 C 14.304297 13.514315 11.206630 10.236484 9.873612 32 H 1.080538 3.135850 4.464264 4.895188 5.516715 33 H 3.149724 1.079865 2.881251 4.052968 4.429371 34 H 5.197871 5.478175 4.174151 2.767360 2.220290 35 H 7.509674 6.948078 6.340769 5.367478 3.807618 36 H 5.982677 4.912566 2.752881 2.177942 2.208629 37 H 9.265396 9.315594 7.003096 5.730339 5.880441 38 H 11.218142 11.004179 8.611621 7.405229 7.360620 39 H 13.435033 13.015378 10.612749 9.482977 9.299263 40 H 12.413950 11.378536 9.215822 8.391891 7.930338 41 H 9.946793 8.985469 6.791004 5.916734 5.504211 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891547 3.182351 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737818 4.070470 3.646719 2.647994 22 C 3.122323 4.173996 4.696528 4.618990 3.883266 23 C 4.786223 5.660628 6.400008 6.679895 6.159916 24 C 4.871948 5.629631 6.067507 6.226511 5.782662 25 C 6.121221 6.705876 6.956757 7.135492 6.839548 26 C 7.173920 7.732725 8.093690 8.394732 8.132312 27 C 8.379975 8.837868 9.065746 9.362276 9.189600 28 C 8.675994 9.047779 9.053133 9.244813 9.144808 29 C 7.835461 8.194287 8.057944 8.123240 8.022551 30 C 6.531722 6.990754 6.951178 6.992591 6.791890 31 C 10.036781 10.337390 10.259312 10.453214 10.421475 32 H 5.687589 6.360042 7.060131 6.670654 5.822026 33 H 5.510845 6.108048 5.998490 4.906514 3.911571 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479322 4.391352 4.388038 3.711108 2.720457 37 H 5.619655 6.443314 7.270291 7.651888 7.172029 38 H 7.210904 7.831808 8.375108 8.754594 8.441091 39 H 9.229914 9.681222 9.979974 10.342355 10.178126 40 H 8.337571 8.617620 8.304231 8.276505 8.242139 41 H 5.999784 6.446787 6.263997 6.158122 5.942486 42 H 4.300113 5.231668 5.249867 4.237857 2.939469 43 H 4.683445 5.875084 6.284205 5.526972 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346271 9.049094 9.481729 10.915902 33 H 5.014364 6.460997 8.788463 8.612000 9.788731 34 H 2.959982 3.087630 4.335751 4.719746 6.058490 35 H 4.902223 5.340566 6.806827 6.389193 7.097583 36 H 1.084787 2.123879 4.473733 3.903871 4.933686 37 H 4.931776 3.482871 1.079503 2.208197 2.944522 38 H 6.307093 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929261 6.142960 5.894766 4.629056 3.402270 41 H 4.453728 3.723104 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478414 6.206918 7.348787 43 H 3.054080 4.067474 6.032197 6.075726 7.344309 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929674 13.252098 13.650151 12.783014 11.407888 33 H 11.075733 12.195940 12.177828 11.026705 9.779173 34 H 6.969145 8.247133 8.713351 8.012033 6.689536 35 H 8.171696 9.030431 8.948832 7.984100 7.003239 36 H 6.264240 7.322200 7.297141 6.197583 4.909184 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628205 9.735035 9.742248 8.635604 7.371092 43 H 8.468400 9.671493 9.894838 8.958987 7.647898 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464786 4.164852 0.000000 34 H 10.104895 5.615485 6.075248 0.000000 35 H 10.069669 8.092425 6.992958 4.187331 0.000000 36 H 8.611042 6.910828 4.891510 3.968929 5.151660 37 H 6.630388 9.733330 9.761092 5.043113 7.621791 38 H 4.579740 11.774683 11.296361 6.846454 8.506063 39 H 2.672691 14.056939 13.177971 9.017533 9.920890 40 H 2.673502 13.263412 11.200784 8.633000 8.174039 41 H 4.595033 10.788725 8.889320 6.303636 6.364886 42 H 11.044052 5.197641 2.576500 4.785608 6.232286 43 H 11.248732 4.794998 3.549548 4.771994 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628205 2.245095 0.000000 39 H 8.326082 4.696558 2.451927 0.000000 40 H 6.506375 6.336501 4.950084 4.296197 0.000000 41 H 4.090029 4.788002 4.288778 4.949116 2.476871 42 H 2.499593 7.481374 8.878827 10.711902 8.882104 43 H 3.188511 6.905879 8.532979 10.555657 9.373367 41 42 43 41 H 0.000000 42 H 6.532822 0.000000 43 H 6.992977 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193391 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029208771 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000022 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2126. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 912 274. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2637 2477. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001065 0.000000102 -0.000000449 2 9 0.000000452 0.000001878 -0.000000404 3 9 0.000001239 -0.000000372 0.000000591 4 8 -0.000000649 -0.000000149 -0.000000005 5 1 -0.000000509 -0.000000044 -0.000000189 6 7 0.000000717 -0.000000476 0.000000409 7 7 -0.000000147 -0.000000499 0.000000084 8 7 0.000000413 -0.000000644 0.000000191 9 7 -0.000000216 -0.000000231 0.000000044 10 7 -0.000000355 -0.000000216 -0.000000148 11 6 0.000000197 -0.000000094 0.000000150 12 6 0.000000731 -0.000000735 0.000000426 13 6 0.000000082 -0.000000835 0.000000339 14 6 0.000000059 -0.000000340 0.000000026 15 6 0.000000400 0.000000346 0.000000058 16 6 0.000000300 0.000000805 -0.000000183 17 6 0.000000831 0.000001396 -0.000000109 18 6 0.000001248 0.000001152 0.000000036 19 6 0.000001616 0.000000762 0.000000345 20 6 0.000001243 0.000000207 0.000000323 21 6 0.000000033 -0.000000337 0.000000219 22 6 -0.000000376 -0.000000088 -0.000000037 23 6 -0.000001180 0.000000235 -0.000000428 24 6 -0.000000666 0.000000035 -0.000000308 25 6 -0.000000634 -0.000000031 -0.000000212 26 6 -0.000001070 0.000000124 -0.000000439 27 6 -0.000001036 0.000000088 -0.000000403 28 6 -0.000000508 -0.000000120 -0.000000129 29 6 -0.000000026 -0.000000269 0.000000089 30 6 -0.000000117 -0.000000282 0.000000004 31 6 -0.000000428 -0.000000116 -0.000000044 32 1 -0.000000052 -0.000000015 -0.000000006 33 1 0.000001175 -0.000000980 0.000000687 34 1 -0.000000180 0.000000931 -0.000000367 35 1 0.000001536 0.000001613 0.000000089 36 1 0.000000413 -0.000000599 0.000000292 37 1 -0.000001603 0.000000318 -0.000000688 38 1 -0.000001509 0.000000249 -0.000000605 39 1 -0.000001393 0.000000185 -0.000000548 40 1 0.000000387 -0.000000409 0.000000259 41 1 0.000000258 -0.000000345 0.000000213 42 1 0.000000592 -0.000000989 0.000000513 43 1 -0.000000203 -0.000001214 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001878 RMS 0.000000632 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 0.000000038 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 88 104 106 186 DE= -2.18D-11 DEPred=-1.99D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00185 0.00248 0.00323 0.00460 0.00768 Eigenvalues --- 0.01109 0.01323 0.01559 0.01653 0.01832 Eigenvalues --- 0.01892 0.01999 0.02021 0.02048 0.02092 Eigenvalues --- 0.02120 0.02167 0.02174 0.02202 0.02217 Eigenvalues --- 0.02234 0.02244 0.02272 0.02330 0.02416 Eigenvalues --- 0.02496 0.02533 0.02596 0.02609 0.02753 Eigenvalues --- 0.03350 0.03632 0.03926 0.04911 0.05577 Eigenvalues --- 0.05741 0.05943 0.06512 0.06744 0.07540 Eigenvalues --- 0.07986 0.08585 0.09172 0.10023 0.11890 Eigenvalues --- 0.13095 0.13651 0.15271 0.15731 0.15857 Eigenvalues --- 0.15910 0.15966 0.16000 0.16020 0.16097 Eigenvalues --- 0.16390 0.17656 0.19411 0.20633 0.21084 Eigenvalues --- 0.21992 0.22294 0.22489 0.22905 0.23525 Eigenvalues --- 0.23956 0.24071 0.24413 0.24846 0.24927 Eigenvalues --- 0.25005 0.25899 0.26077 0.27123 0.28539 Eigenvalues --- 0.28874 0.29744 0.31125 0.31758 0.32385 Eigenvalues --- 0.33160 0.33905 0.34448 0.34792 0.35047 Eigenvalues --- 0.35247 0.35305 0.35389 0.35466 0.35485 Eigenvalues --- 0.35529 0.35611 0.35673 0.35894 0.35966 Eigenvalues --- 0.36075 0.36253 0.36587 0.40179 0.42369 Eigenvalues --- 0.42740 0.43383 0.45134 0.46306 0.46403 Eigenvalues --- 0.47038 0.48397 0.48730 0.48958 0.49700 Eigenvalues --- 0.51014 0.51728 0.51864 0.53215 0.54310 Eigenvalues --- 0.55076 0.56063 0.59047 0.59815 0.63939 Eigenvalues --- 0.64955 0.68913 1.20614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-6.83208051D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85141409D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 -0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 -0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 -0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 -0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 -0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 -0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 -0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 -0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 -0.00000 0.00000 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0.00000 -0.20589 D60 -2.56108 -0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02055 0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 D67 -2.83982 -0.00000 0.00000 -0.00000 -0.00000 -2.83982 D68 0.48938 0.00000 0.00000 0.00000 0.00000 0.48938 D69 0.49329 -0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46069 0.00000 0.00000 -0.00000 -0.00000 -2.46069 D71 -0.26550 -0.00000 0.00000 0.00000 0.00000 -0.26550 D72 2.67514 -0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74838 -0.00000 0.00000 -0.00000 -0.00000 2.74838 D74 -0.24435 0.00000 0.00000 -0.00000 -0.00000 -0.24435 D75 -0.10657 -0.00000 0.00000 -0.00000 -0.00000 -0.10657 D76 3.00918 -0.00000 0.00000 -0.00000 -0.00000 3.00918 D77 1.22916 0.00000 0.00000 -0.00000 -0.00000 1.22916 D78 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0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.128270D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704793 5.287710 7.303584 2 9 0 -1.133234 7.890992 3.766142 3 9 0 3.822606 9.715657 3.919587 4 8 0 3.136754 5.682793 4.877084 5 1 0 3.383835 5.429995 3.961532 6 7 0 5.344246 7.383662 0.976042 7 7 0 4.519315 5.987254 2.532655 8 7 0 5.005885 7.108920 3.116843 9 7 0 2.010130 7.549706 8.469476 10 7 0 -0.422625 9.362524 15.450267 11 6 0 4.742441 6.202934 1.250426 12 6 0 5.487716 7.927054 2.170920 13 6 0 4.928923 7.269545 4.559361 14 6 0 3.522454 6.995623 5.054910 15 6 0 2.376020 8.048016 4.911735 16 6 0 1.037593 7.525835 4.551428 17 6 0 0.081577 8.356609 4.102355 18 6 0 0.274811 9.788499 4.207920 19 6 0 1.550907 10.216003 4.186964 20 6 0 2.585969 9.400620 4.372452 21 6 0 3.025141 7.624230 6.286463 22 6 0 2.275304 6.935003 7.356405 23 6 0 1.066974 5.490196 8.883085 24 6 0 1.322289 6.746501 9.352206 25 6 0 0.939914 7.292736 10.667430 26 6 0 0.257205 6.517364 11.611115 27 6 0 -0.095415 7.044527 12.840498 28 6 0 0.233001 8.368266 13.148858 29 6 0 0.915153 9.152646 12.215165 30 6 0 1.262792 8.615138 10.987733 31 6 0 -0.129880 8.918741 14.422283 32 1 0 4.461208 5.483680 0.494686 33 1 0 5.921493 8.890485 2.393959 34 1 0 0.833423 6.470140 4.665987 35 1 0 -0.580695 10.406752 4.473374 36 1 0 3.628628 8.430181 6.690208 37 1 0 0.550482 4.677665 9.371301 38 1 0 -0.004073 5.489093 11.389841 39 1 0 -0.624095 6.436019 13.564893 40 1 0 1.169441 10.178712 12.454580 41 1 0 1.791012 9.216243 10.258631 42 1 0 5.264841 8.271426 4.807240 43 1 0 5.590737 6.540302 5.033378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229241 0.000000 3 F 5.961818 5.283304 0.000000 4 O 2.845084 4.933876 4.201331 0.000000 5 H 3.742825 5.147678 4.308268 0.981423 0.000000 6 N 7.594499 7.071053 4.051920 4.794174 4.071016 7 N 5.583248 6.090732 4.038561 2.738707 1.908282 8 N 5.634076 6.222701 2.973151 2.936994 2.482606 9 N 2.563037 5.667324 5.355175 4.202371 5.167378 10 N 9.354062 11.797845 12.292407 11.747416 12.725760 11 C 6.834153 6.610742 4.506632 4.000178 3.129431 12 C 6.900788 6.810507 3.004918 4.229309 3.723964 13 C 4.674767 6.145335 2.759839 2.414663 2.475609 14 C 3.358183 4.913048 2.962707 1.379822 1.914649 15 C 3.713594 3.694848 2.420329 2.484793 2.961859 16 C 3.609532 2.337200 3.598728 2.812353 3.200839 17 C 4.722376 1.343727 3.984435 4.133232 4.414726 18 C 5.646688 2.403808 3.560238 5.049289 5.359412 19 C 5.833101 3.575945 2.341464 4.851924 5.129943 20 C 5.126796 4.059441 1.354107 3.792130 4.070786 21 C 2.870049 4.869832 3.257625 2.401663 3.216929 22 C 1.744089 5.042026 4.683791 2.908119 3.875443 23 C 1.715412 6.065298 7.077029 4.513217 5.439959 24 C 2.543862 6.208346 6.676887 4.944742 5.919673 25 C 3.990067 7.230742 7.727473 6.398916 7.376424 26 C 4.707694 8.084787 9.060947 7.371261 8.335125 27 C 6.081495 9.172650 10.102894 8.701563 9.672018 28 C 6.769286 9.493669 9.994007 9.168740 10.147323 29 C 6.299595 8.784854 8.808342 8.415630 9.384828 30 C 4.983984 7.643082 7.597531 7.032098 8.000716 31 C 8.199164 10.752503 11.250059 10.594955 11.573455 32 H 7.348286 6.913418 5.481550 4.582492 3.630789 33 H 7.407089 7.256104 2.722825 4.920363 4.568587 34 H 3.018997 2.587717 4.475009 2.443320 2.843020 35 H 6.279979 2.671053 4.491476 6.024798 6.383384 36 H 3.735304 5.613930 3.060460 3.328287 4.062845 37 H 2.445413 6.676689 8.112296 5.281768 6.153007 38 H 4.433766 8.072479 9.397447 7.233141 8.164631 39 H 6.778372 9.919258 11.115804 9.496807 10.454670 40 H 7.123290 9.274962 8.949849 9.027848 9.979264 41 H 4.916616 7.242922 6.675347 6.577031 7.518392 42 H 5.273352 6.493379 2.225706 3.351813 3.511002 43 H 4.671550 6.974383 3.801275 2.604185 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631976 6.149758 0.000000 10 N 15.705919 14.236570 13.662386 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204707 14.605950 13 C 3.609113 2.433020 1.453472 4.887417 12.313873 14 C 4.484045 2.893494 2.443257 3.775367 11.367908 15 C 4.974074 3.807949 3.319598 3.611054 10.982759 16 C 5.599183 4.308719 4.240187 4.037016 11.148559 17 C 6.198077 5.269851 5.174628 4.841709 11.403560 18 C 6.475141 5.939006 5.545598 5.117068 11.272011 19 C 5.720280 5.424989 4.768228 5.065563 11.466701 20 C 4.817864 4.332868 3.561521 4.532447 11.479159 21 C 5.799715 4.359280 3.772981 2.408598 9.944046 22 C 7.094275 5.403923 5.045811 1.298885 8.870303 23 C 9.187034 7.245252 7.168322 2.302650 7.767993 24 C 9.313552 7.569921 7.251205 1.377489 6.861097 25 C 10.645629 8.982815 8.577720 2.458129 5.386656 26 C 11.820882 10.043159 9.749490 3.742776 4.826613 27 C 13.056426 11.343068 10.980750 4.877946 3.505863 28 C 13.239023 11.693822 11.180685 5.071967 2.591308 29 C 12.209180 10.805586 10.182847 4.218837 3.507076 30 C 10.881579 9.433931 8.844792 2.834657 4.828398 31 C 14.598765 13.098545 12.548486 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203908 33 H 2.148074 3.227087 2.129524 7.349038 14.523699 34 H 5.898961 4.286034 4.496368 4.125121 11.235846 35 H 7.515007 7.021998 6.627650 5.553730 11.027583 36 H 6.057248 4.903719 4.051112 2.561360 9.696419 37 H 10.039072 8.014595 8.054804 3.345516 7.736193 38 H 11.859222 9.957859 9.806428 4.102643 5.627230 39 H 13.964179 12.180571 11.887439 5.843177 3.487070 40 H 12.529890 11.279830 10.551552 4.847627 3.489266 41 H 10.106943 8.806856 8.110571 2.454880 5.645766 42 H 3.933511 3.308623 2.067830 4.952373 12.116592 43 H 4.151384 2.776224 2.082903 5.064228 12.354636 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612093 1.516165 0.000000 15 C 4.733862 4.148416 2.692118 1.562800 0.000000 16 C 5.135423 5.062745 3.899769 2.590203 1.481175 17 C 5.873284 5.756849 4.988721 3.820901 2.452508 18 C 6.446919 5.898197 5.303716 4.366319 2.817750 19 C 5.908796 4.980180 4.497921 3.874426 2.430282 20 C 4.962117 3.929157 3.172672 2.669600 1.471204 21 C 5.507347 4.805588 2.594816 1.469419 1.578237 22 C 6.626135 6.180050 3.870022 2.618385 2.688002 23 C 8.501443 8.398476 6.064266 4.790681 4.901803 24 C 8.810887 8.385425 6.021025 4.834206 4.745743 25 C 10.214051 9.657927 7.295289 6.185320 5.980040 26 C 11.294250 10.884060 8.492229 7.339919 7.191243 27 C 12.587410 12.074357 9.688748 8.585264 8.365421 28 C 12.907222 12.178745 9.850804 8.844018 8.517353 29 C 11.982255 11.103931 8.846907 7.919598 7.529571 30 C 10.617995 9.801002 7.521643 6.551893 6.203117 31 C 14.304297 13.514316 11.206631 10.236484 9.873612 32 H 1.080538 3.135850 4.464264 4.895188 5.516715 33 H 3.149724 1.079865 2.881251 4.052968 4.429371 34 H 5.197872 5.478175 4.174151 2.767360 2.220290 35 H 7.509677 6.948080 6.340770 5.367478 3.807618 36 H 5.982678 4.912567 2.752881 2.177942 2.208629 37 H 9.265396 9.315594 7.003096 5.730339 5.880441 38 H 11.218142 11.004177 8.611616 7.405227 7.360625 39 H 13.435033 13.015377 10.612746 9.482976 9.299267 40 H 12.413951 11.378538 9.215826 8.391892 7.930335 41 H 9.946794 8.985472 6.791009 5.916736 5.504206 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891548 3.182351 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737818 4.070470 3.646718 2.647994 22 C 3.122324 4.173996 4.696527 4.618990 3.883266 23 C 4.786224 5.660628 6.400008 6.679895 6.159917 24 C 4.871949 5.629631 6.067508 6.226511 5.782663 25 C 6.121222 6.705876 6.956757 7.135492 6.839549 26 C 7.173925 7.732732 8.093698 8.394737 8.132316 27 C 8.379979 8.837875 9.065752 9.362280 9.189603 28 C 8.675994 9.047778 9.053132 9.244813 9.144809 29 C 7.835457 8.194279 8.057936 8.123234 8.022548 30 C 6.531717 6.990746 6.951169 6.992584 6.791887 31 C 10.036781 10.337389 10.259311 10.453214 10.421476 32 H 5.687590 6.360045 7.060134 6.670656 5.822027 33 H 5.510846 6.108050 5.998492 4.906515 3.911572 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479322 4.391351 4.388037 3.711107 2.720457 37 H 5.619655 6.443314 7.270291 7.651888 7.172029 38 H 7.210915 7.831822 8.375122 8.754604 8.441097 39 H 9.229922 9.681232 9.979985 10.342362 10.178131 40 H 8.337563 8.617608 8.304218 8.276495 8.242134 41 H 5.999774 6.446772 6.263980 6.158109 5.942479 42 H 4.300113 5.231668 5.249866 4.237857 2.939468 43 H 4.683446 5.875084 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346271 9.049094 9.481729 10.915902 33 H 5.014364 6.460997 8.788463 8.612001 9.788732 34 H 2.959982 3.087631 4.335752 4.719747 6.058491 35 H 4.902222 5.340565 6.806827 6.389193 7.097583 36 H 1.084787 2.123879 4.473733 3.903871 4.933686 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307093 4.853331 2.725981 2.737201 2.160120 39 H 8.228262 6.870285 5.066914 4.650972 3.402260 40 H 6.929261 6.142960 5.894765 4.629056 3.402270 41 H 4.453728 3.723105 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478414 6.206918 7.348787 43 H 3.054079 4.067473 6.032196 6.075725 7.344308 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929674 13.252099 13.650152 12.783014 11.407889 33 H 11.075732 12.195939 12.177829 11.026707 9.779175 34 H 6.969150 8.247138 8.713351 8.012029 6.689532 35 H 8.171705 9.030439 8.948830 7.984089 7.003228 36 H 6.264238 7.322199 7.297142 6.197585 4.909186 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628202 9.735033 9.742248 8.635607 7.371095 43 H 8.468395 9.671488 9.894837 8.958990 7.647901 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464787 4.164852 0.000000 34 H 10.104895 5.615486 6.075248 0.000000 35 H 10.069667 8.092427 6.992960 4.187331 0.000000 36 H 8.611042 6.910828 4.891510 3.968929 5.151659 37 H 6.630388 9.733331 9.761092 5.043114 7.621791 38 H 4.579740 11.774683 11.296359 6.846464 8.506080 39 H 2.672691 14.056940 13.177970 9.017541 9.920903 40 H 2.673503 13.263412 11.200787 8.632994 8.174022 41 H 4.595033 10.788725 8.889323 6.303627 6.364865 42 H 11.044052 5.197641 2.576500 4.785609 6.232285 43 H 11.248732 4.794998 3.549548 4.771995 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628203 2.245095 0.000000 39 H 8.326080 4.696558 2.451927 0.000000 40 H 6.506377 6.336501 4.950084 4.296197 0.000000 41 H 4.090032 4.788002 4.288778 4.949116 2.476871 42 H 2.499594 7.481374 8.878822 10.711899 8.882109 43 H 3.188511 6.905879 8.532970 10.555650 9.373373 41 42 43 41 H 0.000000 42 H 6.532827 0.000000 43 H 6.992985 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028730065 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000010 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2768 148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2834 106. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001078 0.000000066 -0.000000420 2 9 0.000000491 0.000001875 -0.000000395 3 9 0.000001314 -0.000000346 0.000000567 4 8 -0.000000600 -0.000000103 -0.000000113 5 1 -0.000000532 -0.000000025 -0.000000113 6 7 0.000000730 -0.000000433 0.000000209 7 7 -0.000000041 -0.000000316 0.000000100 8 7 0.000000375 -0.000000668 0.000000206 9 7 -0.000000232 -0.000000164 0.000000064 10 7 -0.000000338 -0.000000229 -0.000000179 11 6 0.000000084 -0.000000301 0.000000198 12 6 0.000000713 -0.000000750 0.000000711 13 6 0.000000083 -0.000000844 0.000000250 14 6 0.000000076 -0.000000343 0.000000034 15 6 0.000000441 0.000000275 0.000000082 16 6 0.000000338 0.000000803 -0.000000157 17 6 0.000000739 0.000001506 -0.000000176 18 6 0.000001337 0.000001148 0.000000100 19 6 0.000001458 0.000000755 0.000000286 20 6 0.000001170 0.000000200 0.000000376 21 6 0.000000088 -0.000000348 0.000000150 22 6 -0.000000396 -0.000000106 -0.000000072 23 6 -0.000001167 0.000000218 -0.000000477 24 6 -0.000000684 0.000000001 -0.000000278 25 6 -0.000000630 -0.000000025 -0.000000209 26 6 -0.000001093 0.000000116 -0.000000463 27 6 -0.000001093 0.000000022 -0.000000415 28 6 -0.000000480 -0.000000156 -0.000000209 29 6 0.000000050 -0.000000212 0.000000056 30 6 -0.000000093 -0.000000291 0.000000010 31 6 -0.000000491 -0.000000042 0.000000132 32 1 -0.000000042 -0.000000019 -0.000000034 33 1 0.000001180 -0.000000942 0.000000684 34 1 -0.000000181 0.000000905 -0.000000359 35 1 0.000001578 0.000001579 0.000000075 36 1 0.000000421 -0.000000592 0.000000297 37 1 -0.000001597 0.000000323 -0.000000687 38 1 -0.000001561 0.000000271 -0.000000621 39 1 -0.000001448 0.000000210 -0.000000561 40 1 0.000000435 -0.000000427 0.000000293 41 1 0.000000311 -0.000000356 0.000000231 42 1 0.000000579 -0.000001031 0.000000523 43 1 -0.000000214 -0.000001203 0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001875 RMS 0.000000636 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 0.000000063 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 104 106 187 DE= 1.50D-11 DEPred=-1.13D-12 R=-1.33D+01 Trust test=-1.33D+01 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00135 0.00254 0.00321 0.00457 0.00771 Eigenvalues --- 0.01109 0.01322 0.01559 0.01650 0.01832 Eigenvalues --- 0.01892 0.01999 0.02021 0.02050 0.02092 Eigenvalues --- 0.02120 0.02168 0.02174 0.02203 0.02218 Eigenvalues --- 0.02234 0.02246 0.02274 0.02330 0.02422 Eigenvalues --- 0.02492 0.02533 0.02596 0.02609 0.02758 Eigenvalues --- 0.03358 0.03682 0.03925 0.04896 0.05609 Eigenvalues --- 0.05744 0.05944 0.06520 0.06746 0.07548 Eigenvalues --- 0.08023 0.08586 0.09203 0.10039 0.11894 Eigenvalues --- 0.13095 0.13646 0.15272 0.15736 0.15859 Eigenvalues --- 0.15910 0.15967 0.16000 0.16021 0.16097 Eigenvalues --- 0.16391 0.17681 0.19450 0.20652 0.21214 Eigenvalues --- 0.21991 0.22296 0.22518 0.22959 0.23537 Eigenvalues --- 0.23987 0.24072 0.24412 0.24856 0.24930 Eigenvalues --- 0.25009 0.25899 0.26075 0.27114 0.28622 Eigenvalues --- 0.28907 0.29781 0.31130 0.31765 0.32396 Eigenvalues --- 0.33163 0.33973 0.34459 0.34804 0.35049 Eigenvalues --- 0.35252 0.35306 0.35390 0.35467 0.35490 Eigenvalues --- 0.35530 0.35611 0.35673 0.35894 0.35977 Eigenvalues --- 0.36076 0.36257 0.36617 0.40199 0.42367 Eigenvalues --- 0.42740 0.43471 0.45280 0.46307 0.46413 Eigenvalues --- 0.47078 0.48418 0.48779 0.48974 0.49712 Eigenvalues --- 0.51044 0.51732 0.51871 0.53445 0.54422 Eigenvalues --- 0.55180 0.56073 0.59051 0.59819 0.64482 Eigenvalues --- 0.65263 0.69162 1.21277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.06279930D-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: 0.07569 0.92431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 0.00000 3.29585 R2 3.24166 0.00000 -0.00000 0.00000 -0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 -0.00000 0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 -0.00000 2.53271 R12 2.74666 0.00000 -0.00000 0.00000 -0.00000 2.74666 R13 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-0.00000 0.00000 -0.00000 0.00182 D91 0.00068 0.00000 -0.00000 0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D93 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D96 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 -0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D99 3.13993 0.00000 0.00000 -0.00000 0.00000 3.13993 D100 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.280200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704794 5.287710 7.303584 2 9 0 -1.133235 7.890984 3.766143 3 9 0 3.822602 9.715658 3.919586 4 8 0 3.136757 5.682794 4.877085 5 1 0 3.383839 5.429995 3.961533 6 7 0 5.344244 7.383664 0.976041 7 7 0 4.519319 5.987254 2.532656 8 7 0 5.005886 7.108922 3.116843 9 7 0 2.010130 7.549706 8.469476 10 7 0 -0.422623 9.362525 15.450267 11 6 0 4.742443 6.202935 1.250427 12 6 0 5.487714 7.927057 2.170919 13 6 0 4.928924 7.269548 4.559361 14 6 0 3.522455 6.995624 5.054910 15 6 0 2.376019 8.048015 4.911734 16 6 0 1.037593 7.525831 4.551428 17 6 0 0.081575 8.356604 4.102355 18 6 0 0.274807 9.788494 4.207919 19 6 0 1.550902 10.216001 4.186963 20 6 0 2.585966 9.400619 4.372451 21 6 0 3.025141 7.624231 6.286463 22 6 0 2.275305 6.935004 7.356405 23 6 0 1.066975 5.490196 8.883085 24 6 0 1.322290 6.746501 9.352206 25 6 0 0.939914 7.292736 10.667430 26 6 0 0.257194 6.517368 11.611110 27 6 0 -0.095426 7.044531 12.840493 28 6 0 0.233002 8.368266 13.148859 29 6 0 0.915166 9.152642 12.215171 30 6 0 1.262804 8.615135 10.987738 31 6 0 -0.129879 8.918742 14.422283 32 1 0 4.461212 5.483679 0.494688 33 1 0 5.921488 8.890490 2.393957 34 1 0 0.833425 6.470137 4.665988 35 1 0 -0.580700 10.406746 4.473373 36 1 0 3.628627 8.430183 6.690207 37 1 0 0.550484 4.677664 9.371301 38 1 0 -0.004095 5.489101 11.389832 39 1 0 -0.624115 6.436027 13.564884 40 1 0 1.169463 10.178705 12.454589 41 1 0 1.791033 9.216236 10.258640 42 1 0 5.264840 8.271430 4.807239 43 1 0 5.590738 6.540307 5.033378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229239 0.000000 3 F 5.961818 5.283304 0.000000 4 O 2.845084 4.933876 4.201331 0.000000 5 H 3.742825 5.147679 4.308268 0.981423 0.000000 6 N 7.594499 7.071052 4.051919 4.794174 4.071016 7 N 5.583248 6.090734 4.038562 2.738708 1.908282 8 N 5.634077 6.222701 2.973151 2.936994 2.482606 9 N 2.563037 5.667324 5.355175 4.202371 5.167378 10 N 9.354062 11.797846 12.292406 11.747416 12.725760 11 C 6.834153 6.610743 4.506633 4.000178 3.129431 12 C 6.900788 6.810506 3.004917 4.229308 3.723964 13 C 4.674767 6.145335 2.759839 2.414663 2.475609 14 C 3.358183 4.913048 2.962707 1.379822 1.914649 15 C 3.713593 3.694848 2.420329 2.484793 2.961860 16 C 3.609530 2.337200 3.598728 2.812353 3.200839 17 C 4.722374 1.343727 3.984434 4.133232 4.414727 18 C 5.646686 2.403808 3.560238 5.049289 5.359412 19 C 5.833100 3.575945 2.341464 4.851924 5.129944 20 C 5.126795 4.059441 1.354107 3.792130 4.070787 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744090 5.042026 4.683790 2.908120 3.875443 23 C 1.715412 6.065295 7.077028 4.513217 5.439959 24 C 2.543862 6.208345 6.676886 4.944742 5.919673 25 C 3.990067 7.230741 7.727473 6.398916 7.376424 26 C 4.707695 8.084778 9.060945 7.371261 8.335126 27 C 6.081495 9.172642 10.102893 8.701563 9.672018 28 C 6.769286 9.493670 9.994007 9.168740 10.147323 29 C 6.299595 8.784862 8.808343 8.415630 9.384827 30 C 4.983984 7.643091 7.597532 7.032098 8.000716 31 C 8.199164 10.752504 11.250059 10.594955 11.573455 32 H 7.348286 6.913420 5.481551 4.582492 3.630789 33 H 7.407089 7.256102 2.722823 4.920362 4.568586 34 H 3.018995 2.587717 4.475009 2.443320 2.843020 35 H 6.279976 2.671053 4.491476 6.024798 6.383384 36 H 3.735304 5.613930 3.060460 3.328287 4.062845 37 H 2.445413 6.676686 8.112295 5.281768 6.153007 38 H 4.433766 8.072462 9.397445 7.233142 8.164632 39 H 6.778372 9.919245 11.115801 9.496808 10.454671 40 H 7.123290 9.274976 8.949851 9.027848 9.979264 41 H 4.916616 7.242938 6.675350 6.577030 7.518391 42 H 5.273353 6.493379 2.225706 3.351813 3.511002 43 H 4.671552 6.974384 3.801275 2.604185 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631976 6.149758 0.000000 10 N 15.705919 14.236570 13.662386 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204706 14.605949 13 C 3.609113 2.433020 1.453472 4.887417 12.313872 14 C 4.484045 2.893494 2.443257 3.775367 11.367908 15 C 4.974073 3.807950 3.319598 3.611054 10.982760 16 C 5.599182 4.308720 4.240188 4.037016 11.148560 17 C 6.198076 5.269853 5.174628 4.841709 11.403561 18 C 6.475140 5.939008 5.545598 5.117068 11.272012 19 C 5.720280 5.424991 4.768229 5.065563 11.466702 20 C 4.817863 4.332869 3.561522 4.532447 11.479159 21 C 5.799715 4.359280 3.772981 2.408598 9.944046 22 C 7.094275 5.403923 5.045811 1.298885 8.870303 23 C 9.187034 7.245253 7.168322 2.302650 7.767993 24 C 9.313551 7.569922 7.251206 1.377489 6.861097 25 C 10.645629 8.982815 8.577720 2.458129 5.386656 26 C 11.820882 10.043160 9.749492 3.742776 4.826613 27 C 13.056425 11.343069 10.980751 4.877946 3.505863 28 C 13.239023 11.693823 11.180685 5.071967 2.591308 29 C 12.209179 10.805586 10.182846 4.218837 3.507076 30 C 10.881579 9.433931 8.844791 2.834657 4.828398 31 C 14.598764 13.098545 12.548486 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203909 33 H 2.148074 3.227087 2.129524 7.349037 14.523698 34 H 5.898960 4.286035 4.496368 4.125122 11.235847 35 H 7.515007 7.022000 6.627651 5.553730 11.027583 36 H 6.057247 4.903720 4.051112 2.561360 9.696419 37 H 10.039072 8.014596 8.054804 3.345516 7.736193 38 H 11.859222 9.957861 9.806430 4.102643 5.627230 39 H 13.964179 12.180573 11.887441 5.843177 3.487070 40 H 12.529889 11.279829 10.551550 4.847627 3.489266 41 H 10.106942 8.806855 8.110568 2.454880 5.645766 42 H 3.933511 3.308623 2.067830 4.952373 12.116591 43 H 4.151385 2.776223 2.082903 5.064228 12.354635 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612092 1.516165 0.000000 15 C 4.733863 4.148415 2.692118 1.562800 0.000000 16 C 5.135423 5.062744 3.899768 2.590203 1.481175 17 C 5.873285 5.756847 4.988721 3.820901 2.452508 18 C 6.446920 5.898196 5.303716 4.366319 2.817750 19 C 5.908797 4.980179 4.497921 3.874426 2.430282 20 C 4.962117 3.929156 3.172672 2.669600 1.471204 21 C 5.507347 4.805587 2.594816 1.469419 1.578237 22 C 6.626135 6.180049 3.870022 2.618385 2.688002 23 C 8.501443 8.398476 6.064267 4.790681 4.901802 24 C 8.810887 8.385425 6.021026 4.834206 4.745743 25 C 10.214051 9.657926 7.295289 6.185320 5.980040 26 C 11.294250 10.884060 8.492232 7.339920 7.191240 27 C 12.587410 12.074358 9.688750 8.585264 8.365419 28 C 12.907222 12.178745 9.850804 8.844018 8.517353 29 C 11.982255 11.103929 8.846905 7.919598 7.529573 30 C 10.617995 9.801000 7.521640 6.551892 6.203120 31 C 14.304297 13.514315 11.206630 10.236484 9.873613 32 H 1.080538 3.135850 4.464264 4.895188 5.516716 33 H 3.149724 1.079865 2.881252 4.052967 4.429370 34 H 5.197872 5.478174 4.174151 2.767360 2.220290 35 H 7.509678 6.948079 6.340769 5.367478 3.807618 36 H 5.982678 4.912566 2.752881 2.177942 2.208630 37 H 9.265396 9.315594 7.003097 5.730339 5.880440 38 H 11.218142 11.004179 8.611620 7.405228 7.360620 39 H 13.435033 13.015377 10.612749 9.482977 9.299264 40 H 12.413951 11.378536 9.215822 8.391891 7.930339 41 H 9.946794 8.985469 6.791004 5.916735 5.504212 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891547 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737818 4.070469 3.646718 2.647994 22 C 3.122324 4.173995 4.696527 4.618989 3.883266 23 C 4.786223 5.660626 6.400006 6.679893 6.159916 24 C 4.871948 5.629630 6.067506 6.226510 5.782662 25 C 6.121222 6.705875 6.956756 7.135491 6.839548 26 C 7.173921 7.732724 8.093689 8.394732 8.132312 27 C 8.379975 8.837868 9.065745 9.362275 9.189600 28 C 8.675995 9.047778 9.053132 9.244812 9.144809 29 C 7.835462 8.194286 8.057943 8.123239 8.022551 30 C 6.531722 6.990753 6.951176 6.992590 6.791890 31 C 10.036781 10.337389 10.259311 10.453214 10.421475 32 H 5.687591 6.360046 7.060136 6.670658 5.822028 33 H 5.510844 6.108047 5.998489 4.906513 3.911569 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479322 4.391351 4.388037 3.711107 2.720456 37 H 5.619654 6.443311 7.270288 7.651886 7.172028 38 H 7.210905 7.831809 8.375108 8.754594 8.441092 39 H 9.229915 9.681222 9.979974 10.342354 10.178126 40 H 8.337571 8.617619 8.304230 8.276504 8.242139 41 H 5.999784 6.446786 6.263995 6.158120 5.942486 42 H 4.300113 5.231668 5.249866 4.237856 2.939468 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049094 9.481729 10.915902 33 H 5.014363 6.460996 8.788463 8.612000 9.788731 34 H 2.959982 3.087631 4.335751 4.719747 6.058492 35 H 4.902222 5.340564 6.806824 6.389192 7.097581 36 H 1.084787 2.123879 4.473734 3.903871 4.933686 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307093 4.853332 2.725981 2.737201 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929261 6.142960 5.894765 4.629056 3.402270 41 H 4.453728 3.723104 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478414 6.206918 7.348787 43 H 3.054079 4.067474 6.032198 6.075726 7.344308 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929674 13.252099 13.650152 12.783015 11.407889 33 H 11.075732 12.195939 12.177828 11.026705 9.779173 34 H 6.969146 8.247135 8.713352 8.012034 6.689537 35 H 8.171696 9.030430 8.948830 7.984098 7.003237 36 H 6.264240 7.322200 7.297141 6.197583 4.909184 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628204 9.735035 9.742248 8.635604 7.371092 43 H 8.468399 9.671492 9.894837 8.958986 7.647897 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464786 4.164851 0.000000 34 H 10.104896 5.615486 6.075246 0.000000 35 H 10.069667 8.092429 6.992957 4.187331 0.000000 36 H 8.611042 6.910829 4.891509 3.968929 5.151658 37 H 6.630388 9.733331 9.761092 5.043113 7.621788 38 H 4.579740 11.774683 11.296360 6.846455 8.506063 39 H 2.672691 14.056939 13.177971 9.017535 9.920890 40 H 2.673503 13.263413 11.200784 8.633001 8.174037 41 H 4.595033 10.788726 8.889320 6.303637 6.364883 42 H 11.044052 5.197641 2.576500 4.785608 6.232285 43 H 11.248731 4.794998 3.549549 4.771994 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628205 2.245095 0.000000 39 H 8.326082 4.696558 2.451927 0.000000 40 H 6.506375 6.336501 4.950084 4.296197 0.000000 41 H 4.090029 4.788002 4.288778 4.949116 2.476871 42 H 2.499593 7.481375 8.878827 10.711902 8.882104 43 H 3.188510 6.905880 8.532977 10.555656 9.373366 41 42 43 41 H 0.000000 42 H 6.532822 0.000000 43 H 6.992976 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029051716 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000008 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2615 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3279 2680. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 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 -0.000001071 0.000000109 -0.000000415 2 9 0.000000510 0.000001893 -0.000000398 3 9 0.000001339 -0.000000314 0.000000556 4 8 -0.000000586 -0.000000100 -0.000000122 5 1 -0.000000545 -0.000000058 -0.000000140 6 7 0.000000731 -0.000000471 0.000000245 7 7 -0.000000081 -0.000000303 0.000000092 8 7 0.000000348 -0.000000676 0.000000252 9 7 -0.000000214 -0.000000156 0.000000040 10 7 -0.000000352 -0.000000213 -0.000000144 11 6 0.000000107 -0.000000280 0.000000164 12 6 0.000000741 -0.000000750 0.000000665 13 6 0.000000103 -0.000000839 0.000000283 14 6 0.000000037 -0.000000317 0.000000050 15 6 0.000000478 0.000000211 0.000000093 16 6 0.000000316 0.000000818 -0.000000157 17 6 0.000000739 0.000001481 -0.000000170 18 6 0.000001346 0.000001199 0.000000090 19 6 0.000001412 0.000000716 0.000000318 20 6 0.000001163 0.000000203 0.000000360 21 6 0.000000092 -0.000000319 0.000000125 22 6 -0.000000373 -0.000000124 -0.000000100 23 6 -0.000001179 0.000000182 -0.000000481 24 6 -0.000000689 -0.000000008 -0.000000264 25 6 -0.000000629 -0.000000030 -0.000000212 26 6 -0.000001075 0.000000092 -0.000000403 27 6 -0.000001019 0.000000082 -0.000000371 28 6 -0.000000496 -0.000000128 -0.000000156 29 6 -0.000000049 -0.000000250 0.000000086 30 6 -0.000000126 -0.000000232 0.000000019 31 6 -0.000000442 -0.000000114 -0.000000026 32 1 -0.000000052 -0.000000014 -0.000000026 33 1 0.000001186 -0.000000941 0.000000690 34 1 -0.000000184 0.000000913 -0.000000358 35 1 0.000001588 0.000001565 0.000000067 36 1 0.000000410 -0.000000596 0.000000313 37 1 -0.000001603 0.000000323 -0.000000676 38 1 -0.000001506 0.000000247 -0.000000606 39 1 -0.000001384 0.000000191 -0.000000550 40 1 0.000000379 -0.000000418 0.000000257 41 1 0.000000259 -0.000000340 0.000000196 42 1 0.000000582 -0.000001034 0.000000516 43 1 -0.000000211 -0.000001203 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000027 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 104 106 188 DE= -2.36D-11 DEPred=-1.28D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00170 0.00249 0.00328 0.00459 0.00768 Eigenvalues --- 0.01111 0.01324 0.01560 0.01653 0.01832 Eigenvalues --- 0.01892 0.01999 0.02021 0.02050 0.02093 Eigenvalues --- 0.02120 0.02168 0.02174 0.02202 0.02218 Eigenvalues --- 0.02234 0.02248 0.02273 0.02330 0.02408 Eigenvalues --- 0.02494 0.02534 0.02596 0.02610 0.02749 Eigenvalues --- 0.03383 0.03554 0.03919 0.04915 0.05546 Eigenvalues --- 0.05749 0.05943 0.06506 0.06740 0.07533 Eigenvalues --- 0.07976 0.08588 0.09173 0.10048 0.11904 Eigenvalues --- 0.13098 0.13596 0.15271 0.15727 0.15863 Eigenvalues --- 0.15908 0.15968 0.16000 0.16021 0.16097 Eigenvalues --- 0.16389 0.17688 0.19465 0.20637 0.21025 Eigenvalues --- 0.21995 0.22290 0.22486 0.22922 0.23532 Eigenvalues --- 0.23990 0.24079 0.24413 0.24884 0.24942 Eigenvalues --- 0.25016 0.25898 0.26080 0.27121 0.28549 Eigenvalues --- 0.28817 0.29742 0.31097 0.31761 0.32400 Eigenvalues --- 0.33164 0.33753 0.34428 0.34788 0.35048 Eigenvalues --- 0.35235 0.35305 0.35387 0.35468 0.35482 Eigenvalues --- 0.35521 0.35610 0.35674 0.35893 0.35969 Eigenvalues --- 0.36073 0.36265 0.36520 0.40132 0.42371 Eigenvalues --- 0.42737 0.43162 0.44905 0.46304 0.46361 Eigenvalues --- 0.46991 0.48363 0.48681 0.48997 0.49727 Eigenvalues --- 0.50989 0.51721 0.51881 0.53276 0.54509 Eigenvalues --- 0.55102 0.56095 0.59091 0.59815 0.62027 Eigenvalues --- 0.64816 0.68505 1.20254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.46106157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72241 0.27759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 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D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.439828D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704795 5.287709 7.303584 2 9 0 -1.133234 7.890987 3.766146 3 9 0 3.822604 9.715657 3.919587 4 8 0 3.136757 5.682793 4.877084 5 1 0 3.383838 5.429995 3.961532 6 7 0 5.344243 7.383664 0.976040 7 7 0 4.519318 5.987254 2.532655 8 7 0 5.005885 7.108922 3.116842 9 7 0 2.010132 7.549705 8.469476 10 7 0 -0.422627 9.362527 15.450265 11 6 0 4.742442 6.202935 1.250426 12 6 0 5.487713 7.927057 2.170918 13 6 0 4.928924 7.269547 4.559360 14 6 0 3.522456 6.995623 5.054909 15 6 0 2.376020 8.048015 4.911735 16 6 0 1.037594 7.525832 4.551429 17 6 0 0.081576 8.356606 4.102358 18 6 0 0.274808 9.788496 4.207924 19 6 0 1.550904 10.216001 4.186967 20 6 0 2.585967 9.400619 4.372452 21 6 0 3.025143 7.624229 6.286463 22 6 0 2.275306 6.935003 7.356405 23 6 0 1.066976 5.490195 8.883085 24 6 0 1.322291 6.746501 9.352206 25 6 0 0.939914 7.292736 10.667430 26 6 0 0.257197 6.517367 11.611111 27 6 0 -0.095424 7.044531 12.840494 28 6 0 0.233001 8.368267 13.148857 29 6 0 0.915162 9.152644 12.215168 30 6 0 1.262801 8.615135 10.987736 31 6 0 -0.129882 8.918743 14.422281 32 1 0 4.461211 5.483680 0.494686 33 1 0 5.921488 8.890489 2.393956 34 1 0 0.833425 6.470137 4.665987 35 1 0 -0.580698 10.406747 4.473380 36 1 0 3.628628 8.430181 6.690208 37 1 0 0.550484 4.677664 9.371301 38 1 0 -0.004089 5.489098 11.389834 39 1 0 -0.624111 6.436026 13.564885 40 1 0 1.169456 10.178707 12.454585 41 1 0 1.791028 9.216238 10.258637 42 1 0 5.264840 8.271429 4.807238 43 1 0 5.590739 6.540305 5.033376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229239 0.000000 3 F 5.961818 5.283304 0.000000 4 O 2.845085 4.933876 4.201331 0.000000 5 H 3.742825 5.147680 4.308269 0.981423 0.000000 6 N 7.594500 7.071053 4.051919 4.794174 4.071016 7 N 5.583249 6.090735 4.038562 2.738708 1.908283 8 N 5.634077 6.222702 2.973151 2.936995 2.482606 9 N 2.563037 5.667322 5.355175 4.202371 5.167378 10 N 9.354062 11.797840 12.292405 11.747417 12.725760 11 C 6.834154 6.610744 4.506633 4.000178 3.129431 12 C 6.900789 6.810507 3.004917 4.229308 3.723964 13 C 4.674768 6.145335 2.759839 2.414663 2.475609 14 C 3.358184 4.913048 2.962707 1.379822 1.914649 15 C 3.713593 3.694848 2.420329 2.484793 2.961860 16 C 3.609530 2.337200 3.598727 2.812353 3.200839 17 C 4.722374 1.343727 3.984434 4.133232 4.414728 18 C 5.646685 2.403808 3.560238 5.049289 5.359413 19 C 5.833100 3.575945 2.341465 4.851924 5.129944 20 C 5.126795 4.059441 1.354107 3.792130 4.070787 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744090 5.042025 4.683790 2.908120 3.875443 23 C 1.715412 6.065294 7.077028 4.513217 5.439959 24 C 2.543862 6.208343 6.676886 4.944742 5.919673 25 C 3.990067 7.230738 7.727472 6.398917 7.376424 26 C 4.707695 8.084777 9.060945 7.371262 8.335126 27 C 6.081495 9.172640 10.102892 8.701564 9.672019 28 C 6.769286 9.493665 9.994005 9.168740 10.147323 29 C 6.299595 8.784855 8.808341 8.415630 9.384827 30 C 4.983984 7.643084 7.597530 7.032098 8.000716 31 C 8.199164 10.752498 11.250058 10.594956 11.573455 32 H 7.348287 6.913421 5.481551 4.582493 3.630790 33 H 7.407089 7.256102 2.722823 4.920362 4.568586 34 H 3.018996 2.587717 4.475009 2.443320 2.843020 35 H 6.279975 2.671053 4.491476 6.024798 6.383385 36 H 3.735304 5.613930 3.060460 3.328287 4.062845 37 H 2.445413 6.676685 8.112295 5.281768 6.153007 38 H 4.433766 8.072463 9.397445 7.233142 8.164632 39 H 6.778372 9.919244 11.115801 9.496809 10.454671 40 H 7.123290 9.274968 8.949849 9.027848 9.979264 41 H 4.916616 7.242930 6.675348 6.577030 7.518391 42 H 5.273353 6.493379 2.225706 3.351813 3.511002 43 H 4.671552 6.974384 3.801275 2.604185 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631977 6.149758 0.000000 10 N 15.705919 14.236570 13.662387 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204707 14.605949 13 C 3.609113 2.433019 1.453472 4.887417 12.313873 14 C 4.484045 2.893494 2.443257 3.775367 11.367908 15 C 4.974074 3.807950 3.319598 3.611054 10.982758 16 C 5.599183 4.308721 4.240188 4.037015 11.148557 17 C 6.198077 5.269853 5.174629 4.841708 11.403556 18 C 6.475142 5.939009 5.545599 5.117065 11.272005 19 C 5.720281 5.424992 4.768229 5.065561 11.466696 20 C 4.817864 4.332870 3.561522 4.532446 11.479156 21 C 5.799715 4.359281 3.772981 2.408598 9.944046 22 C 7.094275 5.403923 5.045811 1.298885 8.870303 23 C 9.187035 7.245254 7.168322 2.302650 7.767993 24 C 9.313552 7.569922 7.251206 1.377489 6.861097 25 C 10.645629 8.982816 8.577720 2.458129 5.386656 26 C 11.820882 10.043160 9.749492 3.742776 4.826613 27 C 13.056426 11.343069 10.980752 4.877946 3.505863 28 C 13.239023 11.693823 11.180685 5.071967 2.591308 29 C 12.209179 10.805587 10.182847 4.218837 3.507076 30 C 10.881579 9.433931 8.844792 2.834657 4.828398 31 C 14.598764 13.098546 12.548487 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203909 33 H 2.148074 3.227087 2.129524 7.349037 14.523698 34 H 5.898960 4.286035 4.496368 4.125122 11.235846 35 H 7.515008 7.022001 6.627651 5.553726 11.027574 36 H 6.057247 4.903720 4.051112 2.561360 9.696419 37 H 10.039072 8.014596 8.054805 3.345516 7.736193 38 H 11.859222 9.957861 9.806431 4.102643 5.627230 39 H 13.964179 12.180573 11.887441 5.843177 3.487070 40 H 12.529889 11.279830 10.551551 4.847627 3.489266 41 H 10.106942 8.806855 8.110569 2.454880 5.645766 42 H 3.933511 3.308623 2.067830 4.952373 12.116592 43 H 4.151385 2.776223 2.082903 5.064229 12.354637 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612092 1.516165 0.000000 15 C 4.733863 4.148415 2.692118 1.562800 0.000000 16 C 5.135423 5.062744 3.899768 2.590203 1.481175 17 C 5.873286 5.756848 4.988721 3.820901 2.452508 18 C 6.446921 5.898197 5.303716 4.366318 2.817750 19 C 5.908798 4.980180 4.497921 3.874426 2.430282 20 C 4.962118 3.929156 3.172672 2.669600 1.471204 21 C 5.507347 4.805587 2.594816 1.469419 1.578237 22 C 6.626135 6.180049 3.870022 2.618385 2.688002 23 C 8.501443 8.398476 6.064267 4.790681 4.901802 24 C 8.810888 8.385425 6.021026 4.834206 4.745742 25 C 10.214051 9.657927 7.295290 6.185320 5.980039 26 C 11.294250 10.884060 8.492232 7.339920 7.191240 27 C 12.587410 12.074358 9.688750 8.585265 8.365419 28 C 12.907223 12.178745 9.850805 8.844018 8.517352 29 C 11.982255 11.103930 8.846906 7.919598 7.529572 30 C 10.617995 9.801001 7.521641 6.551892 6.203118 31 C 14.304297 13.514315 11.206631 10.236485 9.873611 32 H 1.080538 3.135850 4.464264 4.895188 5.516716 33 H 3.149724 1.079865 2.881252 4.052967 4.429370 34 H 5.197872 5.478173 4.174151 2.767360 2.220290 35 H 7.509680 6.948080 6.340769 5.367478 3.807618 36 H 5.982678 4.912566 2.752881 2.177942 2.208629 37 H 9.265397 9.315595 7.003097 5.730339 5.880440 38 H 11.218143 11.004179 8.611620 7.405229 7.360621 39 H 13.435034 13.015378 10.612749 9.482977 9.299264 40 H 12.413951 11.378536 9.215823 8.391891 7.930336 41 H 9.946794 8.985469 6.791005 5.916735 5.504209 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182351 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737817 4.070469 3.646718 2.647994 22 C 3.122323 4.173995 4.696525 4.618988 3.883265 23 C 4.786223 5.660625 6.400004 6.679892 6.159915 24 C 4.871948 5.629629 6.067503 6.226508 5.782661 25 C 6.121221 6.705873 6.956752 7.135488 6.839547 26 C 7.173921 7.732723 8.093687 8.394730 8.132312 27 C 8.379975 8.837866 9.065742 9.362273 9.189599 28 C 8.675993 9.047774 9.053126 9.244808 9.144807 29 C 7.835458 8.194280 8.057935 8.123233 8.022548 30 C 6.531719 6.990748 6.951169 6.992584 6.791887 31 C 10.036779 10.337385 10.259305 10.453209 10.421473 32 H 5.687592 6.360048 7.060137 6.670659 5.822029 33 H 5.510844 6.108047 5.998490 4.906514 3.911570 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391351 4.388036 3.711106 2.720456 37 H 5.619653 6.443310 7.270286 7.651885 7.172028 38 H 7.210907 7.831810 8.375108 8.754594 8.441092 39 H 9.229915 9.681221 9.979972 10.342353 10.178125 40 H 8.337567 8.617612 8.304221 8.276497 8.242135 41 H 5.999780 6.446779 6.263987 6.158114 5.942482 42 H 4.300112 5.231668 5.249866 4.237856 2.939468 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049094 9.481730 10.915902 33 H 5.014363 6.460996 8.788463 8.612000 9.788731 34 H 2.959983 3.087632 4.335752 4.719747 6.058492 35 H 4.902221 5.340562 6.806821 6.389188 7.097576 36 H 1.084787 2.123879 4.473734 3.903871 4.933686 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307093 4.853332 2.725981 2.737201 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929261 6.142960 5.894766 4.629056 3.402270 41 H 4.453728 3.723104 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478415 6.206919 7.348787 43 H 3.054079 4.067474 6.032198 6.075727 7.344309 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252099 13.650152 12.783015 11.407889 33 H 11.075732 12.195939 12.177828 11.026705 9.779173 34 H 6.969147 8.247135 8.713351 8.012032 6.689536 35 H 8.171692 9.030426 8.948822 7.984088 7.003228 36 H 6.264240 7.322200 7.297142 6.197584 4.909185 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628205 9.735035 9.742248 8.635605 7.371093 43 H 8.468399 9.671492 9.894839 8.958988 7.647899 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464786 4.164852 0.000000 34 H 10.104895 5.615486 6.075246 0.000000 35 H 10.069659 8.092431 6.992958 4.187331 0.000000 36 H 8.611042 6.910829 4.891509 3.968930 5.151657 37 H 6.630389 9.733331 9.761092 5.043113 7.621785 38 H 4.579740 11.774684 11.296360 6.846458 8.506062 39 H 2.672691 14.056940 13.177971 9.017536 9.920886 40 H 2.673503 13.263413 11.200784 8.632999 8.174025 41 H 4.595033 10.788726 8.889320 6.303634 6.364872 42 H 11.044053 5.197641 2.576500 4.785608 6.232284 43 H 11.248733 4.794998 3.549549 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628205 2.245096 0.000000 39 H 8.326082 4.696558 2.451927 0.000000 40 H 6.506375 6.336501 4.950084 4.296198 0.000000 41 H 4.090030 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481375 8.878826 10.711902 8.882106 43 H 3.188510 6.905881 8.532977 10.555656 9.373369 41 42 43 41 H 0.000000 42 H 6.532824 0.000000 43 H 6.992979 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193391 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029401809 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 740 593. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2479 1729. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 1 cycles NFock= 1 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 -0.000001062 0.000000126 -0.000000439 2 9 0.000000550 0.000001884 -0.000000418 3 9 0.000001342 -0.000000269 0.000000597 4 8 -0.000000560 -0.000000104 -0.000000126 5 1 -0.000000533 -0.000000064 -0.000000162 6 7 0.000000752 -0.000000500 0.000000367 7 7 -0.000000113 -0.000000368 0.000000088 8 7 0.000000289 -0.000000660 0.000000273 9 7 -0.000000254 -0.000000172 -0.000000004 10 7 -0.000000254 -0.000000274 -0.000000078 11 6 0.000000198 -0.000000265 0.000000161 12 6 0.000000731 -0.000000699 0.000000503 13 6 0.000000134 -0.000000825 0.000000307 14 6 0.000000013 -0.000000357 0.000000104 15 6 0.000000431 0.000000265 0.000000134 16 6 0.000000292 0.000000841 -0.000000089 17 6 0.000000738 0.000001361 -0.000000169 18 6 0.000001323 0.000001212 -0.000000014 19 6 0.000001524 0.000000700 0.000000264 20 6 0.000001125 0.000000189 0.000000368 21 6 0.000000059 -0.000000272 0.000000108 22 6 -0.000000358 -0.000000117 -0.000000063 23 6 -0.000001171 0.000000194 -0.000000465 24 6 -0.000000698 0.000000016 -0.000000260 25 6 -0.000000665 -0.000000030 -0.000000219 26 6 -0.000001212 0.000000174 -0.000000524 27 6 -0.000001141 0.000000014 -0.000000453 28 6 -0.000000456 -0.000000148 -0.000000202 29 6 0.000000147 -0.000000264 0.000000070 30 6 -0.000000012 -0.000000300 0.000000054 31 6 -0.000000536 -0.000000023 0.000000067 32 1 -0.000000044 -0.000000025 -0.000000013 33 1 0.000001170 -0.000000947 0.000000694 34 1 -0.000000187 0.000000930 -0.000000328 35 1 0.000001544 0.000001585 0.000000029 36 1 0.000000394 -0.000000598 0.000000319 37 1 -0.000001592 0.000000321 -0.000000666 38 1 -0.000001594 0.000000288 -0.000000642 39 1 -0.000001458 0.000000213 -0.000000555 40 1 0.000000460 -0.000000432 0.000000315 41 1 0.000000313 -0.000000369 0.000000236 42 1 0.000000575 -0.000001026 0.000000522 43 1 -0.000000206 -0.000001207 0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000701 RMS 0.000000129 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 104 106 189 DE= 5.55D-11 DEPred=-1.44D-12 R=-3.85D+01 Trust test=-3.85D+01 RLast= 7.68D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00058 0.00267 0.00302 0.00468 0.00757 Eigenvalues --- 0.01115 0.01321 0.01562 0.01648 0.01831 Eigenvalues --- 0.01893 0.01998 0.02022 0.02045 0.02092 Eigenvalues --- 0.02119 0.02168 0.02174 0.02205 0.02218 Eigenvalues --- 0.02234 0.02251 0.02260 0.02329 0.02421 Eigenvalues --- 0.02489 0.02533 0.02596 0.02610 0.02753 Eigenvalues --- 0.03367 0.03816 0.04040 0.04926 0.05652 Eigenvalues --- 0.05760 0.05943 0.06529 0.06775 0.07559 Eigenvalues --- 0.08143 0.08587 0.09294 0.10102 0.11906 Eigenvalues --- 0.13098 0.13681 0.15275 0.15746 0.15866 Eigenvalues --- 0.15914 0.15970 0.16000 0.16022 0.16097 Eigenvalues --- 0.16393 0.17705 0.19482 0.20655 0.21431 Eigenvalues --- 0.21995 0.22305 0.22537 0.23008 0.23545 Eigenvalues --- 0.24034 0.24107 0.24425 0.24887 0.24944 Eigenvalues --- 0.25022 0.25899 0.26090 0.27126 0.28717 Eigenvalues --- 0.29014 0.29868 0.31209 0.31761 0.32416 Eigenvalues --- 0.33174 0.34103 0.34499 0.34825 0.35052 Eigenvalues --- 0.35264 0.35308 0.35393 0.35468 0.35499 Eigenvalues --- 0.35536 0.35611 0.35677 0.35893 0.35987 Eigenvalues --- 0.36077 0.36264 0.36692 0.40317 0.42369 Eigenvalues --- 0.42739 0.43657 0.45707 0.46307 0.46517 Eigenvalues --- 0.47201 0.48455 0.48859 0.49195 0.49734 Eigenvalues --- 0.51131 0.51762 0.51890 0.53695 0.54645 Eigenvalues --- 0.55518 0.56121 0.59104 0.59824 0.64749 Eigenvalues --- 0.66906 0.71664 1.23304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-5.73975437D-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: 0.13664 0.86336 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 -0.00000 0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 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-3.14086 D90 0.00183 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D91 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 0.00000 0.00000 -3.13982 D93 3.14123 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D96 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 -0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D100 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D103 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.539728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704785 5.287714 7.303581 2 9 0 -1.133233 7.890982 3.766128 3 9 0 3.822602 9.715659 3.919588 4 8 0 3.136756 5.682795 4.877087 5 1 0 3.383839 5.429995 3.961536 6 7 0 5.344249 7.383662 0.976045 7 7 0 4.519323 5.987254 2.532660 8 7 0 5.005887 7.108922 3.116846 9 7 0 2.010127 7.549708 8.469476 10 7 0 -0.422609 9.362519 15.450276 11 6 0 4.742449 6.202933 1.250431 12 6 0 5.487716 7.927057 2.170923 13 6 0 4.928922 7.269549 4.559364 14 6 0 3.522453 6.995625 5.054911 15 6 0 2.376016 8.048016 4.911732 16 6 0 1.037592 7.525831 4.551421 17 6 0 0.081575 8.356603 4.102345 18 6 0 0.274806 9.788493 4.207908 19 6 0 1.550901 10.216001 4.186956 20 6 0 2.585964 9.400619 4.372448 21 6 0 3.025136 7.624233 6.286462 22 6 0 2.275298 6.935006 7.356404 23 6 0 1.066967 5.490199 8.883083 24 6 0 1.322285 6.746503 9.352206 25 6 0 0.939913 7.292737 10.667431 26 6 0 0.257196 6.517368 11.611112 27 6 0 -0.095420 7.044529 12.840497 28 6 0 0.233008 8.368264 13.148863 29 6 0 0.915168 9.152641 12.215174 30 6 0 1.262803 8.615135 10.987739 31 6 0 -0.129868 8.918738 14.422290 32 1 0 4.461220 5.483676 0.494692 33 1 0 5.921490 8.890490 2.393961 34 1 0 0.833424 6.470136 4.665981 35 1 0 -0.580703 10.406744 4.473358 36 1 0 3.628619 8.430186 6.690207 37 1 0 0.550474 4.677668 9.371298 38 1 0 -0.004093 5.489100 11.389834 39 1 0 -0.624107 6.436024 13.564889 40 1 0 1.169466 10.178704 12.454592 41 1 0 1.791030 9.216238 10.258640 42 1 0 5.264837 8.271432 4.807242 43 1 0 5.590736 6.540309 5.033384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229237 0.000000 3 F 5.961816 5.283304 0.000000 4 O 2.845084 4.933875 4.201331 0.000000 5 H 3.742825 5.147678 4.308269 0.981423 0.000000 6 N 7.594499 7.071048 4.051921 4.794174 4.071017 7 N 5.583249 6.090732 4.038563 2.738708 1.908283 8 N 5.634077 6.222700 2.973152 2.936995 2.482606 9 N 2.563037 5.667332 5.355174 4.202370 5.167377 10 N 9.354062 11.797869 12.292408 11.747415 12.725759 11 C 6.834153 6.610740 4.506635 4.000178 3.129431 12 C 6.900788 6.810503 3.004918 4.229308 3.723964 13 C 4.674768 6.145334 2.759838 2.414663 2.475609 14 C 3.358184 4.913048 2.962706 1.379822 1.914649 15 C 3.713592 3.694848 2.420329 2.484793 2.961860 16 C 3.609529 2.337200 3.598728 2.812353 3.200839 17 C 4.722373 1.343727 3.984434 4.133232 4.414726 18 C 5.646685 2.403808 3.560238 5.049289 5.359412 19 C 5.833099 3.575945 2.341465 4.851924 5.129944 20 C 5.126793 4.059441 1.354107 3.792130 4.070787 21 C 2.870049 4.869833 3.257623 2.401662 3.216929 22 C 1.744089 5.042029 4.683789 2.908119 3.875442 23 C 1.715412 6.065300 7.077027 4.513216 5.439959 24 C 2.543862 6.208354 6.676886 4.944741 5.919672 25 C 3.990067 7.230754 7.727473 6.398915 7.376423 26 C 4.707695 8.084793 9.060946 7.371260 8.335125 27 C 6.081495 9.172661 10.102893 8.701562 9.672018 28 C 6.769286 9.493689 9.994007 9.168739 10.147322 29 C 6.299595 8.784879 8.808343 8.415629 9.384827 30 C 4.983984 7.643105 7.597532 7.032097 8.000715 31 C 8.199164 10.752525 11.250060 10.594954 11.573454 32 H 7.348286 6.913416 5.481553 4.582493 3.630790 33 H 7.407089 7.256099 2.722824 4.920362 4.568586 34 H 3.018994 2.587717 4.475009 2.443320 2.843019 35 H 6.279975 2.671053 4.491476 6.024798 6.383384 36 H 3.735304 5.613931 3.060458 3.328287 4.062845 37 H 2.445413 6.676690 8.112294 5.281768 6.153006 38 H 4.433766 8.072477 9.397445 7.233141 8.164631 39 H 6.778372 9.919265 11.115802 9.496807 10.454670 40 H 7.123290 9.274993 8.949852 9.027847 9.979263 41 H 4.916616 7.242950 6.675350 6.577029 7.518391 42 H 5.273354 6.493379 2.225705 3.351813 3.511002 43 H 4.671553 6.974383 3.801274 2.604185 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631976 6.149757 0.000000 10 N 15.705919 14.236569 13.662384 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204706 14.605947 13 C 3.609113 2.433019 1.453472 4.887415 12.313868 14 C 4.484045 2.893495 2.443257 3.775367 11.367907 15 C 4.974073 3.807950 3.319598 3.611056 10.982765 16 C 5.599181 4.308720 4.240187 4.037022 11.148571 17 C 6.198073 5.269851 5.174627 4.841717 11.403578 18 C 6.475138 5.939007 5.545598 5.117075 11.272030 19 C 5.720279 5.424991 4.768229 5.065568 11.466714 20 C 4.817863 4.332870 3.561522 4.532450 11.479165 21 C 5.799715 4.359281 3.772981 2.408598 9.944046 22 C 7.094275 5.403923 5.045811 1.298885 8.870303 23 C 9.187034 7.245253 7.168322 2.302650 7.767993 24 C 9.313551 7.569921 7.251205 1.377489 6.861097 25 C 10.645629 8.982815 8.577719 2.458129 5.386656 26 C 11.820881 10.043159 9.749490 3.742776 4.826613 27 C 13.056425 11.343068 10.980750 4.877946 3.505863 28 C 13.239023 11.693822 11.180683 5.071967 2.591308 29 C 12.209179 10.805586 10.182845 4.218837 3.507076 30 C 10.881579 9.433931 8.844790 2.834657 4.828398 31 C 14.598764 13.098544 12.548485 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203910 33 H 2.148074 3.227087 2.129524 7.349037 14.523696 34 H 5.898958 4.286034 4.496367 4.125127 11.235858 35 H 7.515004 7.021999 6.627650 5.553739 11.027607 36 H 6.057247 4.903720 4.051112 2.561359 9.696417 37 H 10.039072 8.014596 8.054804 3.345517 7.736193 38 H 11.859221 9.957860 9.806429 4.102643 5.627230 39 H 13.964178 12.180572 11.887439 5.843177 3.487070 40 H 12.529889 11.279829 10.551549 4.847627 3.489266 41 H 10.106942 8.806855 8.110568 2.454880 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116587 43 H 4.151385 2.776223 2.082903 5.064225 12.354627 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612092 1.516165 0.000000 15 C 4.733863 4.148414 2.692118 1.562800 0.000000 16 C 5.135422 5.062742 3.899768 2.590203 1.481175 17 C 5.873283 5.756845 4.988720 3.820901 2.452508 18 C 6.446918 5.898194 5.303716 4.366319 2.817750 19 C 5.908796 4.980178 4.497921 3.874426 2.430282 20 C 4.962118 3.929156 3.172672 2.669600 1.471204 21 C 5.507347 4.805587 2.594816 1.469419 1.578237 22 C 6.626135 6.180049 3.870022 2.618385 2.688002 23 C 8.501443 8.398475 6.064266 4.790681 4.901802 24 C 8.810887 8.385424 6.021024 4.834206 4.745745 25 C 10.214051 9.657926 7.295287 6.185319 5.980043 26 C 11.294250 10.884059 8.492229 7.339919 7.191244 27 C 12.587410 12.074356 9.688747 8.585264 8.365423 28 C 12.907222 12.178743 9.850800 8.844018 8.517357 29 C 11.982255 11.103928 8.846902 7.919597 7.529578 30 C 10.617995 9.801000 7.521638 6.551892 6.203123 31 C 14.304297 13.514314 11.206627 10.236484 9.873618 32 H 1.080538 3.135850 4.464264 4.895188 5.516716 33 H 3.149723 1.079865 2.881252 4.052967 4.429370 34 H 5.197870 5.478172 4.174151 2.767360 2.220290 35 H 7.509676 6.948077 6.340769 5.367478 3.807619 36 H 5.982678 4.912566 2.752881 2.177942 2.208629 37 H 9.265396 9.315594 7.003097 5.730339 5.880441 38 H 11.218142 11.004178 8.611617 7.405228 7.360624 39 H 13.435033 13.015376 10.612745 9.482976 9.299268 40 H 12.413951 11.378535 9.215819 8.391891 7.930343 41 H 9.946794 8.985469 6.791002 5.916734 5.504215 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891548 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737818 4.070470 3.646718 2.647994 22 C 3.122326 4.173998 4.696529 4.618991 3.883266 23 C 4.786225 5.660630 6.400009 6.679895 6.159916 24 C 4.871954 5.629638 6.067513 6.226514 5.782664 25 C 6.121229 6.705886 6.956767 7.135498 6.839551 26 C 7.173929 7.732737 8.093702 8.394739 8.132316 27 C 8.379985 8.837883 9.065760 9.362285 9.189605 28 C 8.676005 9.047793 9.053147 9.244823 9.144814 29 C 7.835471 8.194300 8.057957 8.123248 8.022556 30 C 6.531730 6.990765 6.951188 6.992598 6.791894 31 C 10.036792 10.337406 10.259329 10.453225 10.421481 32 H 5.687590 6.360044 7.060134 6.670657 5.822029 33 H 5.510842 6.108045 5.998488 4.906512 3.911569 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391352 4.388038 3.711107 2.720455 37 H 5.619656 6.443314 7.270291 7.651888 7.172029 38 H 7.210913 7.831820 8.375120 8.754601 8.441095 39 H 9.229925 9.681237 9.979989 10.342364 10.178131 40 H 8.337580 8.617633 8.304245 8.276514 8.242144 41 H 5.999791 6.446796 6.264006 6.158127 5.942489 42 H 4.300112 5.231667 5.249866 4.237856 2.939468 43 H 4.683445 5.875084 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511398 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049094 9.481729 10.915902 33 H 5.014363 6.460996 8.788462 8.611999 9.788730 34 H 2.959983 3.087634 4.335755 4.719753 6.058499 35 H 4.902223 5.340567 6.806828 6.389200 7.097595 36 H 1.084787 2.123878 4.473733 3.903870 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307093 4.853332 2.725981 2.737201 2.160120 39 H 8.228262 6.870285 5.066914 4.650972 3.402260 40 H 6.929261 6.142961 5.894766 4.629056 3.402270 41 H 4.453728 3.723105 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478414 6.206917 7.348785 43 H 3.054079 4.067473 6.032197 6.075723 7.344303 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252099 13.650153 12.783015 11.407890 33 H 11.075731 12.195938 12.177827 11.026704 9.779172 34 H 6.969155 8.247144 8.713362 8.012042 6.689545 35 H 8.171711 9.030449 8.948850 7.984116 7.003252 36 H 6.264238 7.322198 7.297140 6.197581 4.909183 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628202 9.735032 9.742244 8.635601 7.371089 43 H 8.468394 9.671485 9.894830 8.958980 7.647892 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464785 4.164851 0.000000 34 H 10.104906 5.615484 6.075245 0.000000 35 H 10.069690 8.092427 6.992956 4.187331 0.000000 36 H 8.611040 6.910829 4.891510 3.968930 5.151659 37 H 6.630389 9.733330 9.761092 5.043115 7.621791 38 H 4.579740 11.774683 11.296359 6.846464 8.506077 39 H 2.672691 14.056940 13.177969 9.017545 9.920909 40 H 2.673503 13.263414 11.200783 8.633010 8.174056 41 H 4.595033 10.788726 8.889319 6.303643 6.364897 42 H 11.044048 5.197641 2.576500 4.785608 6.232285 43 H 11.248724 4.794998 3.549549 4.771994 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628203 2.245095 0.000000 39 H 8.326080 4.696558 2.451927 0.000000 40 H 6.506373 6.336501 4.950084 4.296198 0.000000 41 H 4.090028 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481375 8.878824 10.711898 8.882101 43 H 3.188511 6.905879 8.532972 10.555649 9.373360 41 42 43 41 H 0.000000 42 H 6.532820 0.000000 43 H 6.992973 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193387 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8026733402 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000007 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2762 1321. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3327 2648. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001060 0.000000102 -0.000000409 2 9 0.000000532 0.000001920 -0.000000386 3 9 0.000001337 -0.000000267 0.000000526 4 8 -0.000000558 -0.000000118 -0.000000179 5 1 -0.000000551 -0.000000061 -0.000000151 6 7 0.000000686 -0.000000450 0.000000365 7 7 -0.000000079 -0.000000349 0.000000045 8 7 0.000000294 -0.000000632 0.000000289 9 7 -0.000000241 -0.000000179 -0.000000043 10 7 -0.000000399 -0.000000166 -0.000000097 11 6 0.000000097 -0.000000311 0.000000159 12 6 0.000000807 -0.000000727 0.000000566 13 6 0.000000191 -0.000000868 0.000000308 14 6 -0.000000017 -0.000000299 0.000000071 15 6 0.000000458 0.000000206 0.000000077 16 6 0.000000330 0.000000853 -0.000000168 17 6 0.000000690 0.000001341 -0.000000160 18 6 0.000001310 0.000001223 0.000000136 19 6 0.000001578 0.000000707 0.000000302 20 6 0.000001083 0.000000216 0.000000329 21 6 0.000000114 -0.000000301 0.000000139 22 6 -0.000000355 -0.000000083 -0.000000061 23 6 -0.000001164 0.000000194 -0.000000479 24 6 -0.000000696 -0.000000014 -0.000000234 25 6 -0.000000619 -0.000000043 -0.000000200 26 6 -0.000001077 0.000000110 -0.000000432 27 6 -0.000001044 0.000000080 -0.000000384 28 6 -0.000000501 -0.000000118 -0.000000153 29 6 -0.000000024 -0.000000259 0.000000076 30 6 -0.000000099 -0.000000254 0.000000036 31 6 -0.000000412 -0.000000160 -0.000000081 32 1 -0.000000061 -0.000000014 -0.000000025 33 1 0.000001171 -0.000000943 0.000000701 34 1 -0.000000187 0.000000931 -0.000000354 35 1 0.000001554 0.000001582 0.000000094 36 1 0.000000414 -0.000000608 0.000000316 37 1 -0.000001608 0.000000327 -0.000000667 38 1 -0.000001526 0.000000261 -0.000000615 39 1 -0.000001418 0.000000203 -0.000000561 40 1 0.000000396 -0.000000423 0.000000268 41 1 0.000000280 -0.000000355 0.000000208 42 1 0.000000574 -0.000001041 0.000000531 43 1 -0.000000198 -0.000001213 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000039 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 104 106 190 DE= -2.55D-11 DEPred=-1.54D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00184 0.00258 0.00338 0.00473 0.00774 Eigenvalues --- 0.01113 0.01323 0.01559 0.01652 0.01832 Eigenvalues --- 0.01894 0.01999 0.02021 0.02050 0.02090 Eigenvalues --- 0.02120 0.02168 0.02174 0.02204 0.02218 Eigenvalues --- 0.02234 0.02252 0.02274 0.02331 0.02419 Eigenvalues --- 0.02496 0.02534 0.02596 0.02610 0.02757 Eigenvalues --- 0.03331 0.03739 0.03969 0.04899 0.05605 Eigenvalues --- 0.05755 0.05945 0.06519 0.06756 0.07547 Eigenvalues --- 0.08085 0.08581 0.09242 0.10069 0.11904 Eigenvalues --- 0.13095 0.13615 0.15273 0.15738 0.15860 Eigenvalues --- 0.15910 0.15968 0.16000 0.16021 0.16097 Eigenvalues --- 0.16391 0.17706 0.19479 0.20660 0.21282 Eigenvalues --- 0.21992 0.22300 0.22531 0.22998 0.23546 Eigenvalues --- 0.24026 0.24104 0.24419 0.24883 0.24947 Eigenvalues --- 0.25022 0.25898 0.26079 0.27053 0.28718 Eigenvalues --- 0.28919 0.29831 0.31150 0.31742 0.32416 Eigenvalues --- 0.33175 0.33965 0.34456 0.34799 0.35048 Eigenvalues --- 0.35242 0.35303 0.35390 0.35467 0.35489 Eigenvalues --- 0.35524 0.35610 0.35673 0.35891 0.35976 Eigenvalues --- 0.36075 0.36249 0.36596 0.40235 0.42363 Eigenvalues --- 0.42738 0.43493 0.45271 0.46305 0.46426 Eigenvalues --- 0.47064 0.48424 0.48761 0.48984 0.49717 Eigenvalues --- 0.51071 0.51730 0.51882 0.53542 0.54545 Eigenvalues --- 0.55355 0.56089 0.59091 0.59816 0.64141 Eigenvalues --- 0.64947 0.68876 1.21374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-4.01821672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84478501D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 -0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 -0.00000 0.00000 0.00000 0.00000 2.28106 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 -0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 -0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 -0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 0.00000 0.00000 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2.10098 A63 2.07323 -0.00000 0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A65 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A66 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A68 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 -0.00000 0.00000 -0.00000 -0.00000 2.09607 A70 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A71 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A73 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A74 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A75 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A76 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A77 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.01023 0.00000 0.00000 0.00000 0.00000 0.01023 D2 3.12739 0.00000 0.00000 0.00000 0.00000 3.12739 D3 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D4 3.13821 -0.00000 0.00000 0.00000 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0.00000 0.00000 2.45232 D42 -0.07057 0.00000 0.00000 0.00000 0.00000 -0.07057 D43 0.09847 -0.00000 0.00000 -0.00001 -0.00001 0.09846 D44 2.66864 0.00000 0.00000 -0.00000 -0.00000 2.66864 D45 -2.35732 -0.00000 0.00000 -0.00001 -0.00001 -2.35732 D46 0.21285 -0.00000 0.00000 -0.00000 -0.00000 0.21285 D47 -2.86659 -0.00000 0.00000 -0.00001 -0.00001 -2.86660 D48 0.28901 -0.00000 0.00000 -0.00001 -0.00001 0.28900 D49 -0.27285 -0.00000 0.00000 -0.00000 -0.00000 -0.27285 D50 2.88276 0.00000 0.00000 -0.00000 -0.00000 2.88275 D51 2.30173 -0.00000 0.00000 -0.00001 -0.00001 2.30172 D52 -0.82586 -0.00000 0.00000 -0.00001 -0.00001 -0.82586 D53 0.05896 0.00000 0.00000 0.00001 0.00001 0.05897 D54 3.05693 0.00000 0.00000 0.00001 0.00001 3.05693 D55 -2.49214 0.00000 0.00000 0.00000 0.00000 -2.49214 D56 0.50583 0.00000 0.00000 0.00000 0.00000 0.50583 D57 1.22438 0.00000 0.00000 0.00001 0.00001 1.22439 D58 -2.06083 0.00000 0.00000 0.00001 0.00001 -2.06082 D59 -0.20589 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D99 3.13993 0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.106481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704820 5.287701 7.303591 2 9 0 -1.133241 7.890976 3.766185 3 9 0 3.822593 9.715657 3.919577 4 8 0 3.136768 5.682791 4.877083 5 1 0 3.383847 5.429994 3.961530 6 7 0 5.344230 7.383670 0.976029 7 7 0 4.519320 5.987256 2.532648 8 7 0 5.005883 7.108927 3.116832 9 7 0 2.010143 7.549702 8.469477 10 7 0 -0.422657 9.362541 15.450246 11 6 0 4.742436 6.202938 1.250418 12 6 0 5.487703 7.927064 2.170906 13 6 0 4.928928 7.269551 4.559350 14 6 0 3.522463 6.995622 5.054907 15 6 0 2.376024 8.048011 4.911740 16 6 0 1.037596 7.525824 4.551444 17 6 0 0.081571 8.356597 4.102386 18 6 0 0.274801 9.788487 4.207955 19 6 0 1.550895 10.215996 4.186984 20 6 0 2.585963 9.400616 4.372457 21 6 0 3.025156 7.624226 6.286464 22 6 0 2.275322 6.934998 7.356408 23 6 0 1.066996 5.490189 8.883090 24 6 0 1.322303 6.746497 9.352207 25 6 0 0.939919 7.292736 10.667427 26 6 0 0.257166 6.517380 11.611093 27 6 0 -0.095463 7.044547 12.840472 28 6 0 0.232988 8.368273 13.148847 29 6 0 0.915184 9.152638 12.215173 30 6 0 1.262832 8.615126 10.987744 31 6 0 -0.129904 8.918754 14.422266 32 1 0 4.461206 5.483681 0.494679 33 1 0 5.921473 8.890499 2.393942 34 1 0 0.833432 6.470129 4.666001 35 1 0 -0.580703 10.406736 4.473424 36 1 0 3.628642 8.430179 6.690206 37 1 0 0.550509 4.677656 9.371307 38 1 0 -0.004144 5.489119 11.389807 39 1 0 -0.624179 6.436052 13.564851 40 1 0 1.169500 10.178694 12.454599 41 1 0 1.791085 9.216219 10.258657 42 1 0 5.264841 8.271435 4.807227 43 1 0 5.590748 6.540313 5.033364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229233 0.000000 3 F 5.961821 5.283303 0.000000 4 O 2.845086 4.933879 4.201331 0.000000 5 H 3.742826 5.147687 4.308267 0.981423 0.000000 6 N 7.594500 7.071066 4.051915 4.794174 4.071016 7 N 5.583250 6.090748 4.038560 2.738709 1.908283 8 N 5.634078 6.222709 2.973149 2.936995 2.482606 9 N 2.563037 5.667300 5.355177 4.202372 5.167379 10 N 9.354062 11.797785 12.292403 11.747419 12.725761 11 C 6.834155 6.610760 4.506630 4.000178 3.129431 12 C 6.900789 6.810515 3.004913 4.229308 3.723963 13 C 4.674768 6.145338 2.759840 2.414663 2.475608 14 C 3.358184 4.913049 2.962708 1.379822 1.914649 15 C 3.713593 3.694848 2.420329 2.484793 2.961860 16 C 3.609529 2.337200 3.598726 2.812354 3.200843 17 C 4.722369 1.343727 3.984434 4.133234 4.414734 18 C 5.646680 2.403808 3.560238 5.049290 5.359418 19 C 5.833097 3.575945 2.341465 4.851925 5.129947 20 C 5.126795 4.059441 1.354107 3.792131 4.070788 21 C 2.870049 4.869829 3.257629 2.401663 3.216929 22 C 1.744090 5.042014 4.683794 2.908121 3.875444 23 C 1.715412 6.065273 7.077030 4.513219 5.439961 24 C 2.543862 6.208315 6.676888 4.944744 5.919675 25 C 3.990067 7.230701 7.727473 6.398918 7.376425 26 C 4.707695 8.084713 9.060942 7.371265 8.335128 27 C 6.081495 9.172574 10.102889 8.701567 9.672021 28 C 6.769286 9.493616 9.994005 9.168742 10.147324 29 C 6.299595 8.784830 8.808344 8.415631 9.384828 30 C 4.983984 7.643068 7.597535 7.032099 8.000716 31 C 8.199165 10.752446 11.250057 10.594958 11.573457 32 H 7.348289 6.913441 5.481548 4.582493 3.630790 33 H 7.407089 7.256107 2.722819 4.920362 4.568585 34 H 3.018996 2.587717 4.475007 2.443320 2.843023 35 H 6.279967 2.671055 4.491476 6.024798 6.383389 36 H 3.735304 5.613926 3.060467 3.328287 4.062845 37 H 2.445412 6.676664 8.112296 5.281769 6.153008 38 H 4.433767 8.072384 9.397440 7.233146 8.164636 39 H 6.778372 9.919164 11.115795 9.496812 10.454674 40 H 7.123290 9.274956 8.949855 9.027848 9.979264 41 H 4.916616 7.242938 6.675357 6.577029 7.518390 42 H 5.273353 6.493380 2.225709 3.351813 3.511001 43 H 4.671553 6.974387 3.801276 2.604186 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631979 6.149760 0.000000 10 N 15.705919 14.236574 13.662391 7.611573 0.000000 11 C 1.353357 1.319247 2.091345 7.835433 15.436852 12 C 1.320452 2.198062 1.340251 7.204707 14.605951 13 C 3.609113 2.433019 1.453472 4.887420 12.313881 14 C 4.484045 2.893495 2.443257 3.775368 11.367909 15 C 4.974074 3.807952 3.319598 3.611049 10.982747 16 C 5.599187 4.308727 4.240190 4.037004 11.148532 17 C 6.198087 5.269864 5.174635 4.841689 11.403513 18 C 6.475153 5.939019 5.545605 5.117044 11.271956 19 C 5.720288 5.424998 4.768233 5.065548 11.466664 20 C 4.817866 4.332873 3.561523 4.532441 11.479141 21 C 5.799716 4.359282 3.772981 2.408598 9.944046 22 C 7.094276 5.403925 5.045812 1.298885 8.870303 23 C 9.187035 7.245255 7.168324 2.302650 7.767993 24 C 9.313552 7.569924 7.251208 1.377489 6.861097 25 C 10.645630 8.982818 8.577723 2.458129 5.386656 26 C 11.820883 10.043165 9.749498 3.742776 4.826613 27 C 13.056427 11.343074 10.980758 4.877946 3.505863 28 C 13.239024 11.693826 11.180689 5.071967 2.591308 29 C 12.209179 10.805588 10.182847 4.218836 3.507075 30 C 10.881578 9.433932 8.844791 2.834656 4.828398 31 C 14.598765 13.098549 12.548491 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594972 16.203909 33 H 2.148074 3.227087 2.129524 7.349038 14.523701 34 H 5.898962 4.286039 4.496369 4.125113 11.235825 35 H 7.515021 7.022012 6.627657 5.553699 11.027509 36 H 6.057248 4.903720 4.051111 2.561363 9.696423 37 H 10.039073 8.014598 8.054806 3.345516 7.736194 38 H 11.859224 9.957868 9.806440 4.102643 5.627230 39 H 13.964181 12.180579 11.887450 5.843177 3.487070 40 H 12.529888 11.279830 10.551549 4.847626 3.489266 41 H 10.106941 8.806854 8.110565 2.454879 5.645765 42 H 3.933511 3.308623 2.067830 4.952376 12.116600 43 H 4.151384 2.776222 2.082903 5.064234 12.354653 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612092 1.516165 0.000000 15 C 4.733865 4.148414 2.692117 1.562799 0.000000 16 C 5.135430 5.062746 3.899769 2.590203 1.481175 17 C 5.873299 5.756855 4.988723 3.820902 2.452508 18 C 6.446934 5.898203 5.303717 4.366318 2.817749 19 C 5.908806 4.980184 4.497921 3.874426 2.430281 20 C 4.962121 3.929156 3.172672 2.669600 1.471204 21 C 5.507348 4.805587 2.594815 1.469419 1.578237 22 C 6.626136 6.180050 3.870023 2.618386 2.688000 23 C 8.501444 8.398477 6.064270 4.790682 4.901798 24 C 8.810889 8.385426 6.021030 4.834207 4.745737 25 C 10.214052 9.657928 7.295295 6.185321 5.980032 26 C 11.294252 10.884064 8.492243 7.339923 7.191226 27 C 12.587412 12.074362 9.688762 8.585267 8.365404 28 C 12.907224 12.178747 9.850812 8.844020 8.517342 29 C 11.982255 11.103929 8.846907 7.919598 7.529568 30 C 10.617996 9.801000 7.521641 6.551892 6.203116 31 C 14.304298 13.514317 11.206639 10.236486 9.873601 32 H 1.080538 3.135850 4.464264 4.895189 5.516719 33 H 3.149724 1.079865 2.881252 4.052967 4.429368 34 H 5.197876 5.478174 4.174151 2.767360 2.220290 35 H 7.509694 6.948087 6.340769 5.367476 3.807617 36 H 5.982678 4.912566 2.752880 2.177942 2.208630 37 H 9.265397 9.315595 7.003100 5.730340 5.880437 38 H 11.218145 11.004184 8.611635 7.405232 7.360603 39 H 13.435035 13.015383 10.612764 9.482980 9.299246 40 H 12.413951 11.378534 9.215821 8.391890 7.930336 41 H 9.946794 8.985466 6.790999 5.916733 5.504215 42 H 4.147587 2.668042 1.085381 2.173689 2.899328 43 H 3.891547 3.182351 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640146 3.737814 4.070464 3.646715 2.647995 22 C 3.122318 4.173985 4.696514 4.618982 3.883264 23 C 4.786213 5.660608 6.399986 6.679881 6.159911 24 C 4.871934 5.629606 6.067479 6.226492 5.782655 25 C 6.121203 6.705843 6.956719 7.135467 6.839537 26 C 7.173889 7.732673 8.093634 8.394695 8.132294 27 C 8.379943 8.837814 9.065686 9.362235 9.189581 28 C 8.675970 9.047736 9.053083 9.244780 9.144794 29 C 7.835449 8.194260 8.057911 8.123218 8.022543 30 C 6.531713 6.990735 6.951153 6.992575 6.791885 31 C 10.036755 10.337343 10.259258 10.453178 10.421459 32 H 5.687600 6.360063 7.060153 6.670669 5.822033 33 H 5.510844 6.108051 5.998493 4.906515 3.911568 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324191 36 H 3.479321 4.391348 4.388031 3.711104 2.720457 37 H 5.619644 6.443294 7.270270 7.651875 7.172024 38 H 7.210867 7.831748 8.375045 8.754551 8.441070 39 H 9.229876 9.681158 9.979905 10.342307 10.178102 40 H 8.337564 8.617603 8.304208 8.276491 8.242135 41 H 5.999788 6.446786 6.263992 6.158121 5.942490 42 H 4.300111 5.231668 5.249864 4.237855 2.939466 43 H 4.683447 5.875087 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346273 9.049096 9.481731 10.915903 33 H 5.014363 6.460996 8.788463 8.612001 9.788732 34 H 2.959982 3.087628 4.335744 4.719736 6.058477 35 H 4.902214 5.340548 6.806798 6.389156 7.097533 36 H 1.084787 2.123879 4.473735 3.903874 4.933690 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402270 41 H 4.453727 3.723104 4.037300 2.672252 2.142747 42 H 2.761017 4.149893 6.478417 6.206922 7.348792 43 H 3.054078 4.067476 6.032204 6.075734 7.344319 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252099 13.650152 12.783016 11.407890 33 H 11.075737 12.195944 12.177831 11.026705 9.779172 34 H 6.969120 8.247108 8.713333 8.012025 6.689532 35 H 8.171624 9.030353 8.948765 7.984054 7.003204 36 H 6.264246 7.322206 7.297146 6.197585 4.909185 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628216 9.735047 9.742256 8.635606 7.371092 43 H 8.468421 9.671514 9.894852 8.958991 7.647899 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464789 4.164852 0.000000 34 H 10.104875 5.615491 6.075245 0.000000 35 H 10.069597 8.092449 6.992961 4.187331 0.000000 36 H 8.611047 6.910830 4.891508 3.968929 5.151649 37 H 6.630389 9.733332 9.761093 5.043106 7.621762 38 H 4.579740 11.774684 11.296367 6.846421 8.505982 39 H 2.672691 14.056939 13.177977 9.017502 9.920800 40 H 2.673502 13.263414 11.200782 8.632998 8.174006 41 H 4.595033 10.788727 8.889316 6.303643 6.364875 42 H 11.044061 5.197641 2.576500 4.785607 6.232281 43 H 11.248748 4.794997 3.549550 4.771995 7.304079 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628213 2.245095 0.000000 39 H 8.326090 4.696558 2.451927 0.000000 40 H 6.506374 6.336502 4.950084 4.296198 0.000000 41 H 4.090026 4.788003 4.288778 4.949116 2.476871 42 H 2.499592 7.481377 8.878842 10.711917 8.882103 43 H 3.188508 6.905886 8.533006 10.555684 9.373366 41 42 43 41 H 0.000000 42 H 6.532816 0.000000 43 H 6.992968 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193398 0.0637136 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8035168539 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000043 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2161 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3117 2934. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 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 -0.000001012 0.000000301 -0.000000455 2 9 0.000000472 0.000001939 -0.000000433 3 9 0.000001355 -0.000000211 0.000000547 4 8 -0.000000561 -0.000000108 -0.000000084 5 1 -0.000000552 -0.000000129 -0.000000263 6 7 0.000000651 -0.000000577 0.000000677 7 7 -0.000000275 -0.000000601 0.000000087 8 7 0.000000375 -0.000000658 0.000000451 9 7 -0.000000187 -0.000000179 -0.000000079 10 7 -0.000000323 -0.000000228 -0.000000119 11 6 0.000000357 0.000000056 -0.000000048 12 6 0.000000779 -0.000000683 0.000000027 13 6 0.000000182 -0.000000808 0.000000450 14 6 -0.000000101 -0.000000324 0.000000149 15 6 0.000000356 0.000000164 0.000000097 16 6 0.000000269 0.000000856 -0.000000159 17 6 0.000000959 0.000001195 -0.000000056 18 6 0.000001269 0.000001339 -0.000000032 19 6 0.000001497 0.000000751 0.000000383 20 6 0.000001196 0.000000050 0.000000394 21 6 0.000000038 -0.000000202 0.000000083 22 6 -0.000000287 -0.000000211 -0.000000134 23 6 -0.000001229 0.000000101 -0.000000433 24 6 -0.000000705 0.000000039 -0.000000220 25 6 -0.000000662 -0.000000060 -0.000000213 26 6 -0.000001108 0.000000123 -0.000000410 27 6 -0.000001035 -0.000000111 -0.000000464 28 6 -0.000000451 -0.000000128 -0.000000230 29 6 0.000000025 -0.000000235 -0.000000077 30 6 -0.000000089 -0.000000196 0.000000034 31 6 -0.000000513 -0.000000022 0.000000184 32 1 -0.000000074 -0.000000021 0.000000049 33 1 0.000001170 -0.000000995 0.000000724 34 1 -0.000000192 0.000001018 -0.000000352 35 1 0.000001534 0.000001575 0.000000024 36 1 0.000000358 -0.000000620 0.000000360 37 1 -0.000001598 0.000000321 -0.000000640 38 1 -0.000001494 0.000000259 -0.000000600 39 1 -0.000001367 0.000000184 -0.000000492 40 1 0.000000368 -0.000000381 0.000000286 41 1 0.000000222 -0.000000355 0.000000198 42 1 0.000000602 -0.000001006 0.000000495 43 1 -0.000000216 -0.000001221 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 RMS 0.000000636 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 0.000000074 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 104 106 191 DE= -3.73D-11 DEPred=-1.11D-11 R= 3.37D+00 Trust test= 3.37D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00186 0.00254 0.00346 0.00453 0.00774 Eigenvalues --- 0.01123 0.01325 0.01559 0.01653 0.01832 Eigenvalues --- 0.01894 0.01999 0.02022 0.02049 0.02090 Eigenvalues --- 0.02120 0.02167 0.02173 0.02202 0.02218 Eigenvalues --- 0.02234 0.02250 0.02270 0.02331 0.02407 Eigenvalues --- 0.02491 0.02535 0.02596 0.02609 0.02762 Eigenvalues --- 0.03375 0.03578 0.03914 0.04911 0.05540 Eigenvalues --- 0.05754 0.05950 0.06516 0.06742 0.07532 Eigenvalues --- 0.08003 0.08583 0.09197 0.10104 0.11922 Eigenvalues --- 0.13097 0.13559 0.15273 0.15726 0.15866 Eigenvalues --- 0.15912 0.15964 0.16000 0.16021 0.16097 Eigenvalues --- 0.16390 0.17699 0.19483 0.20662 0.21041 Eigenvalues --- 0.21995 0.22276 0.22499 0.22931 0.23534 Eigenvalues --- 0.24003 0.24101 0.24416 0.24895 0.24965 Eigenvalues --- 0.25025 0.25898 0.26081 0.27070 0.28651 Eigenvalues --- 0.28796 0.29738 0.31127 0.31733 0.32431 Eigenvalues --- 0.33176 0.33708 0.34419 0.34787 0.35048 Eigenvalues --- 0.35222 0.35301 0.35389 0.35465 0.35474 Eigenvalues --- 0.35524 0.35610 0.35674 0.35888 0.35939 Eigenvalues --- 0.36070 0.36251 0.36486 0.40000 0.42360 Eigenvalues --- 0.42729 0.43099 0.45005 0.46308 0.46338 Eigenvalues --- 0.47004 0.48333 0.48713 0.49026 0.49723 Eigenvalues --- 0.51034 0.51722 0.51835 0.53083 0.54523 Eigenvalues --- 0.55062 0.56063 0.59131 0.59829 0.61647 Eigenvalues --- 0.64781 0.68470 1.19922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-9.95481652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86008903D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74667 R13 2.45454 -0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A26 2.03505 -0.00000 0.00000 -0.00000 -0.00000 2.03505 A27 2.15078 0.00000 0.00000 -0.00000 -0.00000 2.15078 A28 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A29 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A30 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A31 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A32 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A33 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A34 2.10896 0.00000 0.00000 -0.00000 -0.00000 2.10896 A35 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A36 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A37 2.02556 -0.00000 0.00000 0.00000 0.00000 2.02556 A38 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 A39 2.17560 0.00000 0.00000 0.00000 0.00000 2.17560 A40 2.14205 -0.00000 0.00000 -0.00000 -0.00000 2.14205 A41 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 A42 2.11906 -0.00000 0.00000 -0.00000 -0.00000 2.11906 A43 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A44 2.18862 -0.00000 0.00000 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D60 -2.56108 0.00000 0.00000 -0.00000 -0.00000 -2.56108 D61 2.31623 0.00000 0.00000 0.00001 0.00001 2.31623 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 -0.00000 -0.00000 -0.20196 D65 -0.02055 0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 -0.00000 0.00000 -0.00000 -0.00000 -2.83982 D68 0.48939 0.00000 0.00000 -0.00000 -0.00000 0.48938 D69 0.49329 -0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46068 -0.00000 0.00000 -0.00000 -0.00000 -2.46069 D71 -0.26551 0.00000 0.00000 0.00001 0.00001 -0.26550 D72 2.67513 0.00000 0.00000 0.00001 0.00001 2.67514 D73 2.74838 -0.00000 0.00000 -0.00000 -0.00000 2.74838 D74 -0.24435 -0.00000 0.00000 -0.00000 -0.00000 -0.24435 D75 -0.10657 -0.00000 0.00000 -0.00001 -0.00001 -0.10657 D76 3.00919 -0.00000 0.00000 -0.00001 -0.00001 3.00917 D77 1.22916 0.00000 0.00000 -0.00001 -0.00001 1.22916 D78 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-0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00001 -0.00001 3.13993 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.405813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704784 5.287712 7.303581 2 9 0 -1.133230 7.891012 3.766130 3 9 0 3.822618 9.715654 3.919593 4 8 0 3.136744 5.682793 4.877084 5 1 0 3.383822 5.429994 3.961531 6 7 0 5.344253 7.383655 0.976045 7 7 0 4.519308 5.987252 2.532654 8 7 0 5.005885 7.108913 3.116845 9 7 0 2.010127 7.549705 8.469476 10 7 0 -0.422622 9.362520 15.450271 11 6 0 4.742438 6.202933 1.250427 12 6 0 5.487725 7.927044 2.170925 13 6 0 4.928921 7.269537 4.559364 14 6 0 3.522450 6.995621 5.054910 15 6 0 2.376020 8.048019 4.911734 16 6 0 1.037592 7.525844 4.551423 17 6 0 0.081581 8.356624 4.102347 18 6 0 0.274822 9.788513 4.207912 19 6 0 1.550920 10.216011 4.186963 20 6 0 2.585978 9.400622 4.372453 21 6 0 3.025138 7.624230 6.286463 22 6 0 2.275298 6.935004 7.356404 23 6 0 1.066967 5.490197 8.883084 24 6 0 1.322286 6.746501 9.352206 25 6 0 0.939912 7.292735 10.667431 26 6 0 0.257240 6.517350 11.611132 27 6 0 -0.095379 7.044512 12.840515 28 6 0 0.233002 8.368263 13.148861 29 6 0 0.915118 9.152656 12.215153 30 6 0 1.262757 8.615149 10.987719 31 6 0 -0.129878 8.918738 14.422287 32 1 0 4.461202 5.483682 0.494685 33 1 0 5.921509 8.890472 2.393966 34 1 0 0.833416 6.470151 4.665982 35 1 0 -0.580683 10.406770 4.473362 36 1 0 3.628626 8.430178 6.690210 37 1 0 0.550472 4.677667 9.371298 38 1 0 -0.004009 5.489068 11.389870 39 1 0 -0.624031 6.435994 13.564922 40 1 0 1.169380 10.178731 12.454556 41 1 0 1.790950 9.216263 10.258606 42 1 0 5.264843 8.271417 4.807243 43 1 0 5.590730 6.540291 5.033381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229250 0.000000 3 F 5.961817 5.283304 0.000000 4 O 2.845081 4.933876 4.201331 0.000000 5 H 3.742822 5.147675 4.308269 0.981424 0.000000 6 N 7.594500 7.071052 4.051922 4.794177 4.071020 7 N 5.583246 6.090727 4.038560 2.738709 1.908285 8 N 5.634075 6.222699 2.973151 2.936996 2.482609 9 N 2.563037 5.667331 5.355174 4.202369 5.167376 10 N 9.354062 11.797858 12.292408 11.747415 12.725758 11 C 6.834153 6.610738 4.506632 4.000180 3.129434 12 C 6.900788 6.810508 3.004921 4.229311 3.723968 13 C 4.674764 6.145334 2.759838 2.414663 2.475611 14 C 3.358182 4.913048 2.962706 1.379822 1.914649 15 C 3.713595 3.694848 2.420329 2.484793 2.961858 16 C 3.609536 2.337200 3.598728 2.812353 3.200837 17 C 4.722383 1.343727 3.984434 4.133232 4.414724 18 C 5.646695 2.403808 3.560238 5.049290 5.359410 19 C 5.833105 3.575945 2.341464 4.851924 5.129942 20 C 5.126797 4.059441 1.354107 3.792130 4.070786 21 C 2.870048 4.869833 3.257623 2.401662 3.216929 22 C 1.744089 5.042032 4.683789 2.908118 3.875441 23 C 1.715412 6.065311 7.077029 4.513214 5.439956 24 C 2.543862 6.208358 6.676887 4.944740 5.919671 25 C 3.990067 7.230755 7.727473 6.398914 7.376422 26 C 4.707694 8.084826 9.060951 7.371257 8.335121 27 C 6.081494 9.172686 10.102898 8.701559 9.672015 28 C 6.769286 9.493682 9.994008 9.168738 10.147321 29 C 6.299595 8.784843 8.808338 8.415629 9.384827 30 C 4.983984 7.643068 7.597527 7.032098 8.000716 31 C 8.199165 10.752516 11.250061 10.594954 11.573454 32 H 7.348286 6.913412 5.481549 4.582495 3.630792 33 H 7.407089 7.256108 2.722831 4.920365 4.568590 34 H 3.019002 2.587717 4.475010 2.443321 2.843018 35 H 6.279988 2.671052 4.491476 6.024799 6.383382 36 H 3.735303 5.613931 3.060457 3.328287 4.062846 37 H 2.445413 6.676702 8.112296 5.281765 6.153003 38 H 4.433765 8.072539 9.397454 7.233135 8.164626 39 H 6.778372 9.919309 11.115810 9.496803 10.454666 40 H 7.123290 9.274934 8.949843 9.027849 9.979265 41 H 4.916616 7.242884 6.675339 6.577032 7.518393 42 H 5.273350 6.493379 2.225704 3.351814 3.511004 43 H 4.671546 6.974383 3.801273 2.604184 2.692965 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203382 6.631975 6.149758 0.000000 10 N 15.705922 14.236570 13.662387 7.611575 0.000000 11 C 1.353356 1.319248 2.091345 7.835432 15.436853 12 C 1.320452 2.198062 1.340252 7.204708 14.605952 13 C 3.609113 2.433020 1.453473 4.887416 12.313873 14 C 4.484047 2.893494 2.443258 3.775366 11.367908 15 C 4.974076 3.807947 3.319599 3.611055 10.982763 16 C 5.599185 4.308716 4.240188 4.037020 11.148565 17 C 6.198076 5.269846 5.174627 4.841716 11.403571 18 C 6.475140 5.939001 5.545597 5.117076 11.272025 19 C 5.720281 5.424986 4.768228 5.065568 11.466710 20 C 4.817865 4.332865 3.561521 4.532449 11.479163 21 C 5.799717 4.359280 3.772981 2.408598 9.944047 22 C 7.094276 5.403922 5.045811 1.298885 8.870304 23 C 9.187035 7.245251 7.168320 2.302650 7.767993 24 C 9.313553 7.569920 7.251205 1.377489 6.861097 25 C 10.645630 8.982814 8.577719 2.458129 5.386657 26 C 11.820882 10.043156 9.749486 3.742776 4.826613 27 C 13.056426 11.343065 10.980747 4.877947 3.505863 28 C 13.239025 11.693822 11.180685 5.071968 2.591308 29 C 12.209182 10.805588 10.182851 4.218837 3.507076 30 C 10.881581 9.433933 8.844796 2.834658 4.828399 31 C 14.598767 13.098546 12.548487 6.472235 1.157322 32 H 2.149741 2.100067 3.132695 8.594970 16.203910 33 H 2.148073 3.227087 2.129525 7.349040 14.523703 34 H 5.898964 4.286033 4.496369 4.125124 11.235850 35 H 7.515006 7.021993 6.627649 5.553741 11.027601 36 H 6.057249 4.903720 4.051113 2.561359 9.696419 37 H 10.039073 8.014594 8.054802 3.345517 7.736193 38 H 11.859221 9.957854 9.806420 4.102642 5.627230 39 H 13.964179 12.180568 11.887434 5.843177 3.487070 40 H 12.529893 11.279834 10.551559 4.847628 3.489267 41 H 10.106946 8.806860 8.110578 2.454881 5.645766 42 H 3.933510 3.308623 2.067830 4.952373 12.116593 43 H 4.151384 2.776226 2.082903 5.064226 12.354634 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612094 1.516165 0.000000 15 C 4.733862 4.148418 2.692118 1.562799 0.000000 16 C 5.135422 5.062748 3.899769 2.590203 1.481175 17 C 5.873281 5.756850 4.988720 3.820900 2.452507 18 C 6.446914 5.898198 5.303716 4.366319 2.817751 19 C 5.908793 4.980182 4.497920 3.874426 2.430282 20 C 4.962115 3.929159 3.172671 2.669599 1.471204 21 C 5.507347 4.805589 2.594816 1.469419 1.578237 22 C 6.626135 6.180051 3.870021 2.618385 2.688003 23 C 8.501443 8.398476 6.064263 4.790680 4.901805 24 C 8.810888 8.385426 6.021023 4.834205 4.745745 25 C 10.214051 9.657928 7.295287 6.185319 5.980043 26 C 11.294250 10.884058 8.492221 7.339917 7.191252 27 C 12.587410 12.074356 9.688741 8.585262 8.365430 28 C 12.907223 12.178747 9.850803 8.844018 8.517356 29 C 11.982256 11.103935 8.846912 7.919599 7.529567 30 C 10.617996 9.801006 7.521648 6.551894 6.203112 31 C 14.304299 13.514318 11.206630 10.236485 9.873616 32 H 1.080538 3.135849 4.464264 4.895188 5.516714 33 H 3.149723 1.079865 2.881251 4.052970 4.429376 34 H 5.197873 5.478179 4.174152 2.767361 2.220290 35 H 7.509672 6.948081 6.340770 5.367479 3.807620 36 H 5.982678 4.912568 2.752882 2.177942 2.208629 37 H 9.265397 9.315594 7.003094 5.730338 5.880443 38 H 11.218141 11.004173 8.611602 7.405224 7.360640 39 H 13.435033 13.015374 10.612735 9.482974 9.299280 40 H 12.413953 11.378544 9.215835 8.391894 7.930326 41 H 9.946796 8.985478 6.791021 5.916739 5.504193 42 H 4.147587 2.668041 1.085381 2.173690 2.899332 43 H 3.891549 3.182350 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412362 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737818 4.070471 3.646718 2.647993 22 C 3.122327 4.174000 4.696533 4.618992 3.883267 23 C 4.786231 5.660638 6.400020 6.679901 6.159920 24 C 4.871955 5.629641 6.067519 6.226517 5.782666 25 C 6.121228 6.705887 6.956770 7.135499 6.839552 26 C 7.173946 7.732763 8.093731 8.394760 8.132328 27 C 8.379997 8.837903 9.065784 9.362301 9.189615 28 C 8.676000 9.047788 9.053145 9.244820 9.144813 29 C 7.835449 8.194270 8.057928 8.123226 8.022543 30 C 6.531707 6.990734 6.951158 6.992574 6.791880 31 C 10.036787 10.337400 10.259325 10.453222 10.421480 32 H 5.687588 6.360039 7.060128 6.670652 5.822024 33 H 5.510851 6.108054 5.998496 4.906521 3.911577 34 H 1.081341 2.107538 3.396083 3.843922 3.427141 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479322 4.391351 4.388038 3.711106 2.720455 37 H 5.619661 6.443324 7.270302 7.651894 7.172032 38 H 7.210946 7.831870 8.375172 8.754637 8.441116 39 H 9.229947 9.681272 9.980028 10.342392 10.178147 40 H 8.337547 8.617584 8.304194 8.276476 8.242123 41 H 5.999750 6.446739 6.263946 6.158081 5.942463 42 H 4.300113 5.231667 5.249866 4.237856 2.939467 43 H 4.683445 5.875084 6.284205 5.526971 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863223 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445946 6.306961 5.213024 4.269806 2.795349 29 C 6.475927 5.511398 4.953721 3.761892 2.419786 30 C 5.117589 4.127297 3.772685 2.484007 1.398425 31 C 8.821650 7.723132 6.623451 5.703780 4.229335 32 H 6.339473 7.346271 9.049094 9.481729 10.915902 33 H 5.014366 6.460998 8.788464 8.612002 9.788733 34 H 2.959983 3.087634 4.335758 4.719752 6.058496 35 H 4.902225 5.340573 6.806841 6.389208 7.097599 36 H 1.084787 2.123878 4.473733 3.903870 4.933685 37 H 4.931776 3.482872 1.079503 2.208198 2.944521 38 H 6.307092 4.853331 2.725981 2.737201 2.160120 39 H 8.228262 6.870285 5.066914 4.650972 3.402261 40 H 6.929263 6.142961 5.894765 4.629056 3.402271 41 H 4.453730 3.723106 4.037299 2.672253 2.142747 42 H 2.761019 4.149892 6.478412 6.206917 7.348786 43 H 3.054079 4.067471 6.032191 6.075721 7.344304 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717408 2.452736 1.433987 2.453197 3.718582 32 H 11.929675 13.252100 13.650152 12.783014 11.407888 33 H 11.075730 12.195938 12.177832 11.026713 9.779181 34 H 6.969168 8.247153 8.713355 8.012021 6.689522 35 H 8.171748 9.030479 8.948848 7.984081 7.003216 36 H 6.264234 7.322195 7.297142 6.197588 4.909190 37 H 2.913292 4.249064 5.290678 5.314697 4.315546 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401634 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628195 9.735027 9.742248 8.635613 7.371102 43 H 8.468379 9.671474 9.894834 8.958997 7.647910 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464791 4.164851 0.000000 34 H 10.104899 5.615485 6.075253 0.000000 35 H 10.069686 8.092420 6.992964 4.187331 0.000000 36 H 8.611043 6.910829 4.891512 3.968929 5.151661 37 H 6.630388 9.733331 9.761093 5.043120 7.621805 38 H 4.579741 11.774685 11.296354 6.846494 8.506141 39 H 2.672691 14.056941 13.177967 9.017563 9.920958 40 H 2.673503 13.263412 11.200795 8.632978 8.173994 41 H 4.595034 10.788724 8.889332 6.303606 6.364825 42 H 11.044053 5.197640 2.576499 4.785610 6.232286 43 H 11.248729 4.795000 3.549546 4.771995 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544782 0.000000 38 H 6.628196 2.245096 0.000000 39 H 8.326076 4.696558 2.451927 0.000000 40 H 6.506383 6.336500 4.950084 4.296198 0.000000 41 H 4.090041 4.788002 4.288778 4.949117 2.476871 42 H 2.499595 7.481373 8.878809 10.711889 8.882121 43 H 3.188512 6.905874 8.532944 10.555630 9.373389 41 42 43 41 H 0.000000 42 H 6.532842 0.000000 43 H 6.993006 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193388 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8025547973 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000071 0.000052 -0.000036 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3254 1795. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1185 248. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 5 cycles NFock= 5 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 -0.000001164 -0.000000142 -0.000000375 2 9 0.000000589 0.000001871 -0.000000366 3 9 0.000001348 -0.000000334 0.000000523 4 8 -0.000000501 -0.000000116 -0.000000433 5 1 -0.000000550 0.000000117 0.000000116 6 7 0.000000748 -0.000000343 0.000000146 7 7 0.000000012 -0.000000218 0.000000022 8 7 0.000000341 -0.000000529 0.000000283 9 7 -0.000000274 -0.000000127 0.000000056 10 7 -0.000000468 -0.000000009 0.000000300 11 6 -0.000000091 -0.000000629 0.000000293 12 6 0.000000758 -0.000000738 0.000000864 13 6 0.000000119 -0.000000919 0.000000133 14 6 0.000000147 -0.000000349 0.000000061 15 6 0.000000435 0.000000372 0.000000084 16 6 0.000000439 0.000000862 -0.000000132 17 6 0.000000447 0.000001537 -0.000000336 18 6 0.000001420 0.000001074 0.000000264 19 6 0.000001633 0.000000740 0.000000157 20 6 0.000000894 0.000000250 0.000000428 21 6 0.000000219 -0.000000375 0.000000149 22 6 -0.000000507 -0.000000003 0.000000019 23 6 -0.000001142 0.000000315 -0.000000597 24 6 -0.000000631 -0.000000081 -0.000000249 25 6 -0.000000598 -0.000000001 -0.000000209 26 6 -0.000001067 0.000000101 -0.000000462 27 6 -0.000001031 0.000000349 -0.000000204 28 6 -0.000000523 -0.000000107 -0.000000041 29 6 -0.000000118 -0.000000276 0.000000324 30 6 -0.000000152 -0.000000301 0.000000038 31 6 -0.000000241 -0.000000483 -0.000000863 32 1 -0.000000029 -0.000000040 -0.000000075 33 1 0.000001177 -0.000000906 0.000000724 34 1 -0.000000188 0.000000794 -0.000000342 35 1 0.000001568 0.000001578 0.000000089 36 1 0.000000467 -0.000000604 0.000000260 37 1 -0.000001598 0.000000337 -0.000000704 38 1 -0.000001544 0.000000255 -0.000000620 39 1 -0.000001402 0.000000220 -0.000000633 40 1 0.000000415 -0.000000491 0.000000242 41 1 0.000000308 -0.000000342 0.000000197 42 1 0.000000540 -0.000001089 0.000000576 43 1 -0.000000205 -0.000001215 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001871 RMS 0.000000647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000090 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 104 106 192 DE= 6.37D-11 DEPred=-3.41D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00140 0.00252 0.00345 0.00450 0.00780 Eigenvalues --- 0.01120 0.01324 0.01559 0.01652 0.01832 Eigenvalues --- 0.01895 0.01999 0.02022 0.02050 0.02091 Eigenvalues --- 0.02121 0.02168 0.02174 0.02203 0.02219 Eigenvalues --- 0.02234 0.02253 0.02275 0.02331 0.02411 Eigenvalues --- 0.02490 0.02535 0.02596 0.02610 0.02762 Eigenvalues --- 0.03398 0.03594 0.03909 0.04898 0.05561 Eigenvalues --- 0.05759 0.05951 0.06521 0.06741 0.07537 Eigenvalues --- 0.08020 0.08585 0.09216 0.10120 0.11926 Eigenvalues --- 0.13096 0.13561 0.15273 0.15732 0.15867 Eigenvalues --- 0.15911 0.15968 0.16000 0.16022 0.16097 Eigenvalues --- 0.16392 0.17726 0.19516 0.20669 0.21151 Eigenvalues --- 0.21995 0.22284 0.22515 0.22981 0.23541 Eigenvalues --- 0.24028 0.24117 0.24414 0.24900 0.24973 Eigenvalues --- 0.25060 0.25898 0.26081 0.27077 0.28720 Eigenvalues --- 0.28808 0.29797 0.31113 0.31752 0.32436 Eigenvalues --- 0.33179 0.33760 0.34421 0.34786 0.35049 Eigenvalues --- 0.35224 0.35305 0.35389 0.35469 0.35484 Eigenvalues --- 0.35520 0.35609 0.35675 0.35890 0.35970 Eigenvalues --- 0.36073 0.36267 0.36493 0.40115 0.42373 Eigenvalues --- 0.42732 0.43098 0.44963 0.46307 0.46356 Eigenvalues --- 0.46996 0.48359 0.48702 0.49029 0.49747 Eigenvalues --- 0.51028 0.51724 0.51865 0.53398 0.54734 Eigenvalues --- 0.55350 0.56114 0.59161 0.59832 0.61392 Eigenvalues --- 0.64797 0.68411 1.20541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-8.44445886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51404 0.48596 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 -0.00000 2.53271 R12 2.74667 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 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-0.00000 0.00183 D91 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D93 3.14123 -0.00000 -0.00000 0.00000 0.00000 3.14123 D94 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D95 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D96 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D99 3.13993 0.00000 0.00000 -0.00000 0.00000 3.13993 D100 -0.00105 0.00000 0.00000 -0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 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 0.000024 0.000004 NO Predicted change in Energy=-2.247240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704789 5.287711 7.303582 2 9 0 -1.133232 7.890989 3.766136 3 9 0 3.822606 9.715658 3.919590 4 8 0 3.136755 5.682794 4.877085 5 1 0 3.383838 5.429994 3.961534 6 7 0 5.344243 7.383664 0.976042 7 7 0 4.519321 5.987252 2.532657 8 7 0 5.005886 7.108920 3.116844 9 7 0 2.010130 7.549705 8.469476 10 7 0 -0.422621 9.362524 15.450269 11 6 0 4.742443 6.202934 1.250428 12 6 0 5.487712 7.927057 2.170920 13 6 0 4.928923 7.269546 4.559362 14 6 0 3.522454 6.995623 5.054910 15 6 0 2.376019 8.048016 4.911734 16 6 0 1.037594 7.525833 4.551425 17 6 0 0.081577 8.356607 4.102351 18 6 0 0.274810 9.788497 4.207916 19 6 0 1.550906 10.216003 4.186963 20 6 0 2.585968 9.400619 4.372452 21 6 0 3.025140 7.624230 6.286463 22 6 0 2.275302 6.935004 7.356405 23 6 0 1.066971 5.490197 8.883084 24 6 0 1.322289 6.746501 9.352206 25 6 0 0.939914 7.292736 10.667431 26 6 0 0.257203 6.517365 11.611115 27 6 0 -0.095416 7.044528 12.840498 28 6 0 0.233004 8.368265 13.148860 29 6 0 0.915158 9.152645 12.215168 30 6 0 1.262796 8.615137 10.987735 31 6 0 -0.129877 8.918741 14.422285 32 1 0 4.461213 5.483678 0.494688 33 1 0 5.921485 8.890490 2.393959 34 1 0 0.833424 6.470139 4.665984 35 1 0 -0.580697 10.406749 4.473368 36 1 0 3.628625 8.430182 6.690208 37 1 0 0.550477 4.677666 9.371299 38 1 0 -0.004079 5.489095 11.389840 39 1 0 -0.624099 6.436021 13.564892 40 1 0 1.169449 10.178709 12.454583 41 1 0 1.791019 9.216241 10.258634 42 1 0 5.264841 8.271427 4.807241 43 1 0 5.590737 6.540304 5.033380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229239 0.000000 3 F 5.961817 5.283304 0.000000 4 O 2.845085 4.933876 4.201331 0.000000 5 H 3.742825 5.147679 4.308269 0.981423 0.000000 6 N 7.594498 7.071046 4.051919 4.794173 4.071016 7 N 5.583250 6.090734 4.038564 2.738709 1.908284 8 N 5.634077 6.222700 2.973152 2.936995 2.482606 9 N 2.563037 5.667328 5.355173 4.202370 5.167378 10 N 9.354062 11.797853 12.292404 11.747416 12.725759 11 C 6.834154 6.610740 4.506635 4.000178 3.129431 12 C 6.900788 6.810501 3.004916 4.229308 3.723963 13 C 4.674768 6.145334 2.759839 2.414663 2.475608 14 C 3.358184 4.913048 2.962706 1.379822 1.914649 15 C 3.713592 3.694847 2.420329 2.484793 2.961860 16 C 3.609530 2.337200 3.598728 2.812353 3.200839 17 C 4.722374 1.343727 3.984434 4.133232 4.414727 18 C 5.646686 2.403808 3.560238 5.049289 5.359413 19 C 5.833100 3.575945 2.341464 4.851924 5.129945 20 C 5.126794 4.059441 1.354107 3.792130 4.070788 21 C 2.870049 4.869833 3.257623 2.401662 3.216929 22 C 1.744089 5.042028 4.683789 2.908119 3.875442 23 C 1.715412 6.065299 7.077027 4.513217 5.439959 24 C 2.543862 6.208350 6.676885 4.944742 5.919673 25 C 3.990067 7.230747 7.727471 6.398916 7.376424 26 C 4.707695 8.084791 9.060945 7.371261 8.335125 27 C 6.081495 9.172655 10.102892 8.701563 9.672018 28 C 6.769286 9.493677 9.994004 9.168740 10.147323 29 C 6.299595 8.784863 8.808339 8.415629 9.384827 30 C 4.983984 7.643091 7.597529 7.032098 8.000716 31 C 8.199165 10.752511 11.250057 10.594955 11.573455 32 H 7.348287 6.913417 5.481553 4.582493 3.630790 33 H 7.407088 7.256095 2.722820 4.920361 4.568586 34 H 3.018996 2.587717 4.475009 2.443320 2.843020 35 H 6.279977 2.671053 4.491476 6.024798 6.383385 36 H 3.735304 5.613930 3.060457 3.328287 4.062845 37 H 2.445413 6.676689 8.112294 5.281768 6.153007 38 H 4.433766 8.072480 9.397445 7.233141 8.164631 39 H 6.778372 9.919262 11.115801 9.496808 10.454670 40 H 7.123290 9.274973 8.949847 9.027848 9.979264 41 H 4.916616 7.242932 6.675345 6.577030 7.518391 42 H 5.273353 6.493379 2.225705 3.351813 3.511002 43 H 4.671552 6.974383 3.801274 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631977 6.149758 0.000000 10 N 15.705917 14.236570 13.662386 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436851 12 C 1.320452 2.198062 1.340252 7.204705 14.605947 13 C 3.609113 2.433020 1.453472 4.887416 12.313872 14 C 4.484044 2.893495 2.443257 3.775367 11.367908 15 C 4.974071 3.807951 3.319598 3.611055 10.982761 16 C 5.599179 4.308721 4.240187 4.037019 11.148563 17 C 6.198071 5.269853 5.174627 4.841713 11.403566 18 C 6.475135 5.939009 5.545597 5.117072 11.272017 19 C 5.720276 5.424992 4.768229 5.065565 11.466704 20 C 4.817861 4.332871 3.561522 4.532448 11.479159 21 C 5.799714 4.359281 3.772981 2.408598 9.944046 22 C 7.094274 5.403924 5.045811 1.298885 8.870303 23 C 9.187033 7.245254 7.168322 2.302650 7.767993 24 C 9.313550 7.569922 7.251206 1.377489 6.861097 25 C 10.645628 8.982816 8.577720 2.458129 5.386656 26 C 11.820880 10.043160 9.749491 3.742776 4.826613 27 C 13.056424 11.343069 10.980750 4.877946 3.505863 28 C 13.239022 11.693823 11.180684 5.071967 2.591308 29 C 12.209178 10.805587 10.182846 4.218837 3.507076 30 C 10.881577 9.433932 8.844791 2.834657 4.828398 31 C 14.598763 13.098546 12.548486 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203909 33 H 2.148074 3.227087 2.129524 7.349035 14.523696 34 H 5.898956 4.286035 4.496367 4.125125 11.235851 35 H 7.515001 7.022001 6.627650 5.553734 11.027590 36 H 6.057246 4.903720 4.051112 2.561359 9.696418 37 H 10.039071 8.014597 8.054805 3.345517 7.736193 38 H 11.859221 9.957861 9.806429 4.102643 5.627230 39 H 13.964178 12.180573 11.887440 5.843177 3.487070 40 H 12.529888 11.279830 10.551551 4.847627 3.489266 41 H 10.106941 8.806856 8.110569 2.454880 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116590 43 H 4.151385 2.776222 2.082903 5.064227 12.354634 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733862 4.148412 2.692118 1.562800 0.000000 16 C 5.135422 5.062740 3.899768 2.590203 1.481175 17 C 5.873283 5.756843 4.988720 3.820901 2.452507 18 C 6.446918 5.898191 5.303716 4.366318 2.817750 19 C 5.908796 4.980175 4.497921 3.874426 2.430282 20 C 4.962117 3.929153 3.172672 2.669600 1.471204 21 C 5.507347 4.805586 2.594816 1.469419 1.578237 22 C 6.626135 6.180048 3.870022 2.618385 2.688002 23 C 8.501443 8.398475 6.064267 4.790681 4.901802 24 C 8.810887 8.385424 6.021025 4.834206 4.745744 25 C 10.214051 9.657925 7.295288 6.185320 5.980041 26 C 11.294250 10.884058 8.492229 7.339919 7.191243 27 C 12.587410 12.074356 9.688748 8.585264 8.365422 28 C 12.907222 12.178743 9.850803 8.844018 8.517354 29 C 11.982255 11.103928 8.846905 7.919598 7.529573 30 C 10.617995 9.800999 7.521641 6.551892 6.203119 31 C 14.304297 13.514314 11.206630 10.236484 9.873614 32 H 1.080538 3.135850 4.464264 4.895188 5.516716 33 H 3.149723 1.079865 2.881252 4.052966 4.429366 34 H 5.197870 5.478171 4.174151 2.767360 2.220290 35 H 7.509676 6.948074 6.340769 5.367478 3.807619 36 H 5.982678 4.912566 2.752881 2.177942 2.208629 37 H 9.265397 9.315594 7.003097 5.730339 5.880441 38 H 11.218142 11.004177 8.611617 7.405228 7.360625 39 H 13.435033 13.015376 10.612746 9.482977 9.299267 40 H 12.413951 11.378535 9.215823 8.391891 7.930337 41 H 9.946793 8.985469 6.791006 5.916735 5.504209 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891547 3.182353 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349249 1.330643 0.000000 21 C 2.640148 3.737818 4.070470 3.646718 2.647994 22 C 3.122325 4.173997 4.696528 4.618990 3.883265 23 C 4.786225 5.660628 6.400008 6.679894 6.159916 24 C 4.871951 5.629634 6.067510 6.226512 5.782662 25 C 6.121225 6.705880 6.956761 7.135493 6.839549 26 C 7.173927 7.732735 8.093699 8.394738 8.132315 27 C 8.379982 8.837878 9.065755 9.362281 9.189603 28 C 8.675998 9.047783 9.053137 9.244815 9.144809 29 C 7.835462 8.194286 8.057943 8.123237 8.022549 30 C 6.531721 6.990753 6.951175 6.992588 6.791888 31 C 10.036785 10.337395 10.259317 10.453216 10.421476 32 H 5.687590 6.360044 7.060134 6.670658 5.822029 33 H 5.510839 6.108041 5.998483 4.906507 3.911565 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479322 4.391351 4.388037 3.711107 2.720455 37 H 5.619655 6.443313 7.270290 7.651887 7.172028 38 H 7.210915 7.831823 8.375122 8.754603 8.441096 39 H 9.229924 9.681234 9.979986 10.342362 10.178130 40 H 8.337569 8.617616 8.304226 8.276500 8.242136 41 H 5.999780 6.446780 6.263989 6.158114 5.942481 42 H 4.300113 5.231667 5.249866 4.237857 2.939468 43 H 4.683445 5.875084 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049094 9.481730 10.915902 33 H 5.014362 6.460995 8.788461 8.611998 9.788729 34 H 2.959983 3.087633 4.335754 4.719750 6.058496 35 H 4.902223 5.340567 6.806827 6.389197 7.097587 36 H 1.084787 2.123878 4.473733 3.903870 4.933685 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307093 4.853332 2.725981 2.737201 2.160120 39 H 8.228262 6.870285 5.066915 4.650972 3.402260 40 H 6.929261 6.142960 5.894766 4.629056 3.402271 41 H 4.453728 3.723104 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478414 6.206918 7.348786 43 H 3.054080 4.067474 6.032198 6.075725 7.344307 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252099 13.650152 12.783015 11.407889 33 H 11.075730 12.195936 12.177826 11.026703 9.779172 34 H 6.969154 8.247142 8.713356 8.012035 6.689538 35 H 8.171708 9.030443 8.948837 7.984098 7.003236 36 H 6.264238 7.322198 7.297141 6.197583 4.909185 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628202 9.735033 9.742247 8.635604 7.371093 43 H 8.468395 9.671488 9.894835 8.958987 7.647898 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464784 4.164851 0.000000 34 H 10.104900 5.615485 6.075242 0.000000 35 H 10.069675 8.092427 6.992951 4.187331 0.000000 36 H 8.611042 6.910829 4.891508 3.968930 5.151659 37 H 6.630389 9.733331 9.761091 5.043115 7.621790 38 H 4.579741 11.774684 11.296357 6.846466 8.506080 39 H 2.672691 14.056940 13.177968 9.017544 9.920905 40 H 2.673503 13.263413 11.200783 8.633000 8.174033 41 H 4.595034 10.788725 8.889319 6.303634 6.364876 42 H 11.044051 5.197641 2.576500 4.785609 6.232285 43 H 11.248730 4.794997 3.549551 4.771994 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628203 2.245096 0.000000 39 H 8.326080 4.696558 2.451927 0.000000 40 H 6.506375 6.336501 4.950084 4.296198 0.000000 41 H 4.090030 4.788002 4.288778 4.949116 2.476871 42 H 2.499594 7.481375 8.878823 10.711899 8.882106 43 H 3.188511 6.905880 8.532971 10.555650 9.373369 41 42 43 41 H 0.000000 42 H 6.532825 0.000000 43 H 6.992981 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028423996 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3333 3226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3384 2631. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001084 0.000000064 -0.000000423 2 9 0.000000634 0.000001938 -0.000000364 3 9 0.000001253 -0.000000309 0.000000572 4 8 -0.000000557 -0.000000138 -0.000000180 5 1 -0.000000555 -0.000000044 -0.000000137 6 7 0.000000758 -0.000000432 0.000000346 7 7 -0.000000103 -0.000000295 0.000000091 8 7 0.000000291 -0.000000620 0.000000211 9 7 -0.000000259 -0.000000197 0.000000011 10 7 -0.000000348 -0.000000215 -0.000000146 11 6 0.000000102 -0.000000329 0.000000180 12 6 0.000000763 -0.000000775 0.000000622 13 6 0.000000184 -0.000000858 0.000000269 14 6 0.000000024 -0.000000358 0.000000081 15 6 0.000000531 0.000000306 0.000000117 16 6 0.000000256 0.000000847 -0.000000166 17 6 0.000000547 0.000001355 -0.000000224 18 6 0.000001322 0.000001199 0.000000094 19 6 0.000001585 0.000000667 0.000000322 20 6 0.000001178 0.000000302 0.000000282 21 6 0.000000120 -0.000000312 0.000000152 22 6 -0.000000378 -0.000000074 -0.000000039 23 6 -0.000001168 0.000000251 -0.000000461 24 6 -0.000000678 -0.000000020 -0.000000254 25 6 -0.000000634 -0.000000040 -0.000000197 26 6 -0.000001047 0.000000127 -0.000000505 27 6 -0.000001064 -0.000000101 -0.000000422 28 6 -0.000000475 -0.000000158 -0.000000215 29 6 0.000000056 -0.000000146 -0.000000056 30 6 -0.000000118 -0.000000316 -0.000000013 31 6 -0.000000513 -0.000000016 0.000000200 32 1 -0.000000061 -0.000000022 -0.000000037 33 1 0.000001175 -0.000000959 0.000000696 34 1 -0.000000186 0.000000872 -0.000000345 35 1 0.000001550 0.000001590 0.000000081 36 1 0.000000416 -0.000000598 0.000000312 37 1 -0.000001598 0.000000336 -0.000000685 38 1 -0.000001492 0.000000268 -0.000000585 39 1 -0.000001383 0.000000190 -0.000000512 40 1 0.000000360 -0.000000394 0.000000278 41 1 0.000000232 -0.000000340 0.000000209 42 1 0.000000570 -0.000001033 0.000000532 43 1 -0.000000205 -0.000001208 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 RMS 0.000000632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000041 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 104 106 193 DE= -3.55D-11 DEPred=-2.25D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00117 0.00255 0.00352 0.00449 0.00775 Eigenvalues --- 0.01122 0.01325 0.01560 0.01652 0.01832 Eigenvalues --- 0.01895 0.01999 0.02022 0.02050 0.02092 Eigenvalues --- 0.02121 0.02168 0.02173 0.02202 0.02218 Eigenvalues --- 0.02234 0.02254 0.02272 0.02332 0.02393 Eigenvalues --- 0.02492 0.02535 0.02596 0.02611 0.02749 Eigenvalues --- 0.03391 0.03506 0.03909 0.04916 0.05505 Eigenvalues --- 0.05766 0.05951 0.06510 0.06738 0.07524 Eigenvalues --- 0.07983 0.08588 0.09192 0.10130 0.11937 Eigenvalues --- 0.13096 0.13515 0.15272 0.15719 0.15870 Eigenvalues --- 0.15911 0.15963 0.16000 0.16022 0.16097 Eigenvalues --- 0.16391 0.17728 0.19530 0.20649 0.20967 Eigenvalues --- 0.22000 0.22274 0.22473 0.22951 0.23533 Eigenvalues --- 0.24022 0.24121 0.24415 0.24903 0.24983 Eigenvalues --- 0.25114 0.25899 0.26088 0.27092 0.28542 Eigenvalues --- 0.28794 0.29741 0.31076 0.31750 0.32429 Eigenvalues --- 0.33183 0.33447 0.34397 0.34775 0.35049 Eigenvalues --- 0.35191 0.35306 0.35389 0.35464 0.35470 Eigenvalues --- 0.35520 0.35609 0.35676 0.35881 0.35953 Eigenvalues --- 0.36067 0.36262 0.36414 0.39680 0.42293 Eigenvalues --- 0.42642 0.42795 0.44795 0.46283 0.46310 Eigenvalues --- 0.46972 0.48262 0.48699 0.49088 0.49775 Eigenvalues --- 0.50961 0.51709 0.51871 0.53226 0.54721 Eigenvalues --- 0.55126 0.56148 0.59197 0.59839 0.60479 Eigenvalues --- 0.64809 0.68342 1.19837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.96011527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52970 0.47030 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 0.00000 2.60748 R7 2.55747 0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 -0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 -0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 0.00000 2.05107 R20 2.06533 0.00000 -0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 -0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 -0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 -0.00000 0.00000 -0.00000 2.98244 R26 2.53943 0.00000 -0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 -0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 -0.00000 0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 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 0.000013 0.000004 NO Predicted change in Energy=-9.858180D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704793 5.287708 7.303583 2 9 0 -1.133232 7.891002 3.766148 3 9 0 3.822612 9.715655 3.919590 4 8 0 3.136752 5.682792 4.877082 5 1 0 3.383832 5.429995 3.961529 6 7 0 5.344243 7.383661 0.976040 7 7 0 4.519312 5.987253 2.532653 8 7 0 5.005884 7.108917 3.116841 9 7 0 2.010132 7.549704 8.469476 10 7 0 -0.422633 9.362527 15.450263 11 6 0 4.742436 6.202935 1.250424 12 6 0 5.487715 7.927052 2.170919 13 6 0 4.928924 7.269540 4.559360 14 6 0 3.522455 6.995621 5.054909 15 6 0 2.376023 8.048017 4.911736 16 6 0 1.037595 7.525839 4.551430 17 6 0 0.081579 8.356616 4.102360 18 6 0 0.274817 9.788506 4.207927 19 6 0 1.550914 10.216007 4.186970 20 6 0 2.585975 9.400620 4.372455 21 6 0 3.025145 7.624227 6.286464 22 6 0 2.275305 6.935001 7.356405 23 6 0 1.066974 5.490195 8.883084 24 6 0 1.322290 6.746499 9.352206 25 6 0 0.939914 7.292735 10.667430 26 6 0 0.257220 6.517358 11.611121 27 6 0 -0.095403 7.044522 12.840503 28 6 0 0.232997 8.368267 13.148856 29 6 0 0.915136 9.152652 12.215157 30 6 0 1.262777 8.615143 10.987725 31 6 0 -0.129887 8.918744 14.422279 32 1 0 4.461202 5.483682 0.494683 33 1 0 5.921494 8.890482 2.393958 34 1 0 0.833422 6.470145 4.665988 35 1 0 -0.580687 10.406760 4.473383 36 1 0 3.628633 8.430176 6.690209 37 1 0 0.550479 4.677665 9.371299 38 1 0 -0.004045 5.489082 11.389853 39 1 0 -0.624072 6.436011 13.564902 40 1 0 1.169411 10.178722 12.454566 41 1 0 1.790986 9.216251 10.258619 42 1 0 5.264844 8.271420 4.807239 43 1 0 5.590736 6.540295 5.033375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229242 0.000000 3 F 5.961819 5.283304 0.000000 4 O 2.845084 4.933876 4.201331 0.000000 5 H 3.742825 5.147679 4.308268 0.981423 0.000000 6 N 7.594499 7.071052 4.051918 4.794174 4.071016 7 N 5.583248 6.090733 4.038561 2.738708 1.908282 8 N 5.634076 6.222701 2.973150 2.936994 2.482606 9 N 2.563037 5.667320 5.355175 4.202371 5.167378 10 N 9.354062 11.797834 12.292405 11.747417 12.725760 11 C 6.834154 6.610743 4.506632 4.000178 3.129431 12 C 6.900788 6.810507 3.004916 4.229308 3.723964 13 C 4.674766 6.145335 2.759839 2.414663 2.475609 14 C 3.358183 4.913048 2.962707 1.379822 1.914649 15 C 3.713594 3.694848 2.420329 2.484793 2.961859 16 C 3.609533 2.337200 3.598728 2.812353 3.200839 17 C 4.722377 1.343727 3.984435 4.133232 4.414727 18 C 5.646689 2.403808 3.560238 5.049289 5.359412 19 C 5.833102 3.575945 2.341464 4.851924 5.129943 20 C 5.126796 4.059441 1.354107 3.792130 4.070786 21 C 2.870049 4.869832 3.257625 2.401663 3.216929 22 C 1.744090 5.042025 4.683791 2.908120 3.875443 23 C 1.715412 6.065297 7.077029 4.513217 5.439959 24 C 2.543862 6.208343 6.676887 4.944742 5.919673 25 C 3.990067 7.230736 7.727473 6.398917 7.376424 26 C 4.707694 8.084792 9.060948 7.371261 8.335125 27 C 6.081495 9.172652 10.102895 8.701563 9.672018 28 C 6.769286 9.493660 9.994006 9.168741 10.147323 29 C 6.299595 8.784835 8.808338 8.415631 9.384828 30 C 4.983984 7.643064 7.597528 7.032099 8.000717 31 C 8.199165 10.752493 11.250058 10.594956 11.573456 32 H 7.348287 6.913419 5.481549 4.582492 3.630790 33 H 7.407089 7.256103 2.722823 4.920362 4.568586 34 H 3.018998 2.587717 4.475009 2.443320 2.843020 35 H 6.279979 2.671053 4.491476 6.024798 6.383384 36 H 3.735304 5.613930 3.060460 3.328287 4.062845 37 H 2.445413 6.676687 8.112296 5.281768 6.153007 38 H 4.433766 8.072495 9.397450 7.233140 8.164631 39 H 6.778372 9.919266 11.115805 9.496807 10.454670 40 H 7.123290 9.274936 8.949845 9.027850 9.979265 41 H 4.916616 7.242894 6.675342 6.577032 7.518393 42 H 5.273351 6.493379 2.225707 3.351813 3.511002 43 H 4.671550 6.974384 3.801275 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631976 6.149758 0.000000 10 N 15.705919 14.236571 13.662388 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436852 12 C 1.320452 2.198062 1.340252 7.204707 14.605950 13 C 3.609113 2.433019 1.453472 4.887417 12.313875 14 C 4.484045 2.893494 2.443257 3.775367 11.367908 15 C 4.974073 3.807949 3.319598 3.611053 10.982757 16 C 5.599183 4.308720 4.240188 4.037014 11.148553 17 C 6.198076 5.269852 5.174629 4.841707 11.403551 18 C 6.475140 5.939007 5.545598 5.117065 11.272001 19 C 5.720279 5.424990 4.768228 5.065561 11.466694 20 C 4.817863 4.332868 3.561521 4.532446 11.479155 21 C 5.799715 4.359280 3.772981 2.408598 9.944047 22 C 7.094275 5.403923 5.045811 1.298885 8.870303 23 C 9.187034 7.245253 7.168322 2.302650 7.767993 24 C 9.313551 7.569922 7.251206 1.377489 6.861097 25 C 10.645629 8.982815 8.577721 2.458129 5.386656 26 C 11.820881 10.043159 9.749490 3.742776 4.826613 27 C 13.056425 11.343068 10.980750 4.877946 3.505863 28 C 13.239023 11.693823 11.180686 5.071967 2.591308 29 C 12.209180 10.805588 10.182850 4.218837 3.507076 30 C 10.881579 9.433933 8.844794 2.834657 4.828398 31 C 14.598765 13.098546 12.548488 6.472235 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203908 33 H 2.148074 3.227087 2.129524 7.349038 14.523700 34 H 5.898961 4.286035 4.496368 4.125120 11.235841 35 H 7.515007 7.021999 6.627651 5.553726 11.027570 36 H 6.057247 4.903719 4.051112 2.561361 9.696420 37 H 10.039072 8.014596 8.054804 3.345516 7.736193 38 H 11.859221 9.957858 9.806426 4.102642 5.627230 39 H 13.964178 12.180571 11.887438 5.843176 3.487070 40 H 12.529890 11.279832 10.551556 4.847627 3.489266 41 H 10.106943 8.806858 8.110574 2.454880 5.645766 42 H 3.933511 3.308623 2.067830 4.952374 12.116594 43 H 4.151384 2.776223 2.082903 5.064230 12.354641 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612092 1.516165 0.000000 15 C 4.733862 4.148415 2.692118 1.562800 0.000000 16 C 5.135423 5.062744 3.899769 2.590203 1.481175 17 C 5.873285 5.756848 4.988721 3.820901 2.452508 18 C 6.446919 5.898196 5.303716 4.366318 2.817750 19 C 5.908796 4.980179 4.497921 3.874426 2.430282 20 C 4.962116 3.929156 3.172672 2.669600 1.471204 21 C 5.507346 4.805587 2.594816 1.469419 1.578237 22 C 6.626135 6.180050 3.870022 2.618385 2.688002 23 C 8.501443 8.398476 6.064266 4.790681 4.901802 24 C 8.810887 8.385425 6.021026 4.834206 4.745742 25 C 10.214051 9.657927 7.295290 6.185320 5.980039 26 C 11.294250 10.884059 8.492228 7.339919 7.191244 27 C 12.587410 12.074357 9.688747 8.585264 8.365422 28 C 12.907223 12.178745 9.850806 8.844019 8.517350 29 C 11.982255 11.103932 8.846911 7.919599 7.529566 30 C 10.617995 9.801003 7.521647 6.551893 6.203111 31 C 14.304298 13.514316 11.206633 10.236485 9.873610 32 H 1.080538 3.135850 4.464264 4.895188 5.516715 33 H 3.149724 1.079865 2.881252 4.052967 4.429370 34 H 5.197872 5.478175 4.174151 2.767360 2.220290 35 H 7.509678 6.948079 6.340769 5.367478 3.807618 36 H 5.982677 4.912566 2.752881 2.177942 2.208630 37 H 9.265397 9.315594 7.003097 5.730339 5.880441 38 H 11.218142 11.004176 8.611612 7.405227 7.360630 39 H 13.435033 13.015376 10.612744 9.482976 9.299269 40 H 12.413951 11.378540 9.215832 8.391893 7.930327 41 H 9.946794 8.985473 6.791016 5.916737 5.504197 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891548 3.182351 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737817 4.070469 3.646718 2.647994 22 C 3.122323 4.173995 4.696526 4.618989 3.883266 23 C 4.786224 5.660627 6.400007 6.679894 6.159916 24 C 4.871947 5.629629 6.067505 6.226509 5.782662 25 C 6.121219 6.705872 6.956752 7.135488 6.839547 26 C 7.173929 7.732736 8.093701 8.394740 8.132317 27 C 8.379981 8.837876 9.065753 9.362281 9.189604 28 C 8.675989 9.047770 9.053123 9.244807 9.144806 29 C 7.835447 8.194264 8.057919 8.123221 8.022541 30 C 6.531706 6.990731 6.951152 6.992572 6.791880 31 C 10.036776 10.337381 10.259302 10.453207 10.421472 32 H 5.687591 6.360046 7.060135 6.670656 5.822027 33 H 5.510845 6.108048 5.998490 4.906514 3.911570 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479322 4.391351 4.388037 3.711107 2.720457 37 H 5.619654 6.443312 7.270289 7.651887 7.172029 38 H 7.210924 7.831835 8.375134 8.754613 8.441103 39 H 9.229926 9.681238 9.979991 10.342367 10.178133 40 H 8.337549 8.617586 8.304193 8.276477 8.242124 41 H 5.999758 6.446748 6.263954 6.158089 5.942468 42 H 4.300113 5.231668 5.249866 4.237857 2.939468 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445946 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821649 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049094 9.481729 10.915902 33 H 5.014364 6.460996 8.788463 8.612000 9.788731 34 H 2.959982 3.087630 4.335752 4.719746 6.058489 35 H 4.902221 5.340563 6.806825 6.389190 7.097576 36 H 1.084787 2.123879 4.473733 3.903871 4.933687 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307093 4.853331 2.725981 2.737201 2.160120 39 H 8.228262 6.870285 5.066915 4.650972 3.402260 40 H 6.929262 6.142961 5.894765 4.629056 3.402271 41 H 4.453729 3.723105 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478414 6.206918 7.348787 43 H 3.054079 4.067474 6.032197 6.075727 7.344310 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252099 13.650152 12.783014 11.407888 33 H 11.075730 12.195938 12.177829 11.026708 9.779176 34 H 6.969154 8.247140 8.713347 8.012020 6.689523 35 H 8.171710 9.030440 8.948819 7.984068 7.003207 36 H 6.264238 7.322199 7.297143 6.197587 4.909189 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866608 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628200 9.735032 9.742250 8.635611 7.371099 43 H 8.468392 9.671487 9.894841 8.958998 7.647909 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464788 4.164852 0.000000 34 H 10.104891 5.615486 6.075247 0.000000 35 H 10.069655 8.092428 6.992958 4.187331 0.000000 36 H 8.611044 6.910828 4.891509 3.968929 5.151658 37 H 6.630388 9.733331 9.761092 5.043113 7.621788 38 H 4.579741 11.774685 11.296356 6.846473 8.506094 39 H 2.672691 14.056940 13.177968 9.017545 9.920910 40 H 2.673503 13.263411 11.200789 8.632982 8.173991 41 H 4.595034 10.788724 8.889325 6.303614 6.364833 42 H 11.044055 5.197641 2.576500 4.785609 6.232285 43 H 11.248737 4.794998 3.549549 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628200 2.245096 0.000000 39 H 8.326079 4.696558 2.451927 0.000000 40 H 6.506381 6.336501 4.950084 4.296198 0.000000 41 H 4.090037 4.788002 4.288778 4.949116 2.476871 42 H 2.499593 7.481374 8.878818 10.711896 8.882115 43 H 3.188510 6.905880 8.532962 10.555647 9.373385 41 42 43 41 H 0.000000 42 H 6.532835 0.000000 43 H 6.992997 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193392 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029837863 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000008 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 3333 3226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3333 3226. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001060 0.000000137 -0.000000431 2 9 0.000000507 0.000001890 -0.000000394 3 9 0.000001402 -0.000000283 0.000000532 4 8 -0.000000593 -0.000000087 -0.000000088 5 1 -0.000000536 -0.000000081 -0.000000182 6 7 0.000000718 -0.000000472 0.000000201 7 7 -0.000000049 -0.000000299 0.000000106 8 7 0.000000303 -0.000000772 0.000000253 9 7 -0.000000200 -0.000000149 0.000000025 10 7 -0.000000383 -0.000000165 -0.000000031 11 6 0.000000136 -0.000000244 0.000000215 12 6 0.000000730 -0.000000730 0.000000641 13 6 0.000000112 -0.000000838 0.000000282 14 6 0.000000039 -0.000000318 0.000000087 15 6 0.000000431 0.000000187 0.000000086 16 6 0.000000305 0.000000815 -0.000000170 17 6 0.000000807 0.000001507 -0.000000145 18 6 0.000001307 0.000001159 0.000000082 19 6 0.000001362 0.000000803 0.000000311 20 6 0.000001143 0.000000113 0.000000406 21 6 0.000000075 -0.000000327 0.000000111 22 6 -0.000000352 -0.000000142 -0.000000100 23 6 -0.000001181 0.000000152 -0.000000482 24 6 -0.000000686 0.000000015 -0.000000286 25 6 -0.000000634 -0.000000027 -0.000000215 26 6 -0.000001136 0.000000099 -0.000000369 27 6 -0.000001028 0.000000224 -0.000000350 28 6 -0.000000509 -0.000000115 -0.000000118 29 6 -0.000000081 -0.000000341 0.000000199 30 6 -0.000000082 -0.000000199 0.000000061 31 6 -0.000000360 -0.000000234 -0.000000304 32 1 -0.000000047 -0.000000008 -0.000000020 33 1 0.000001190 -0.000000928 0.000000682 34 1 -0.000000178 0.000000946 -0.000000358 35 1 0.000001605 0.000001554 0.000000060 36 1 0.000000399 -0.000000595 0.000000314 37 1 -0.000001606 0.000000317 -0.000000670 38 1 -0.000001537 0.000000247 -0.000000631 39 1 -0.000001404 0.000000201 -0.000000583 40 1 0.000000413 -0.000000440 0.000000255 41 1 0.000000290 -0.000000355 0.000000200 42 1 0.000000587 -0.000001025 0.000000520 43 1 -0.000000216 -0.000001193 0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001890 RMS 0.000000634 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 0.000000040 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 104 106 194 DE= 1.82D-12 DEPred=-9.86D-12 R=-1.85D-01 Trust test=-1.85D-01 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00092 0.00250 0.00346 0.00448 0.00778 Eigenvalues --- 0.01123 0.01323 0.01560 0.01650 0.01832 Eigenvalues --- 0.01895 0.02000 0.02022 0.02051 0.02092 Eigenvalues --- 0.02121 0.02168 0.02174 0.02203 0.02218 Eigenvalues --- 0.02234 0.02256 0.02275 0.02333 0.02404 Eigenvalues --- 0.02489 0.02535 0.02596 0.02611 0.02754 Eigenvalues --- 0.03413 0.03541 0.03905 0.04902 0.05532 Eigenvalues --- 0.05769 0.05953 0.06516 0.06739 0.07533 Eigenvalues --- 0.08002 0.08589 0.09215 0.10148 0.11943 Eigenvalues --- 0.13098 0.13527 0.15275 0.15726 0.15873 Eigenvalues --- 0.15911 0.15968 0.16000 0.16023 0.16097 Eigenvalues --- 0.16392 0.17749 0.19548 0.20663 0.21092 Eigenvalues --- 0.22000 0.22280 0.22497 0.22983 0.23543 Eigenvalues --- 0.24033 0.24141 0.24414 0.24905 0.24985 Eigenvalues --- 0.25138 0.25898 0.26086 0.27093 0.28697 Eigenvalues --- 0.28802 0.29786 0.31095 0.31758 0.32449 Eigenvalues --- 0.33185 0.33599 0.34408 0.34787 0.35052 Eigenvalues --- 0.35218 0.35307 0.35387 0.35470 0.35480 Eigenvalues --- 0.35519 0.35609 0.35677 0.35888 0.35968 Eigenvalues --- 0.36071 0.36277 0.36454 0.39958 0.42366 Eigenvalues --- 0.42716 0.42913 0.44907 0.46307 0.46323 Eigenvalues --- 0.46982 0.48326 0.48704 0.49094 0.49785 Eigenvalues --- 0.51007 0.51713 0.51895 0.53405 0.54825 Eigenvalues --- 0.55389 0.56208 0.59266 0.59845 0.60914 Eigenvalues --- 0.64822 0.68359 1.20526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.01883080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51723 0.48277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 -0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 -0.00000 0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 0.00000 -0.00000 2.60748 R7 2.55747 0.00000 -0.00000 0.00000 -0.00000 2.55747 R8 2.49529 0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 0.00000 2.74666 R13 2.45454 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-0.00000 -0.00000 0.00000 -0.00000 0.00183 D91 0.00068 0.00000 -0.00000 0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D93 3.14123 0.00000 0.00000 -0.00000 0.00000 3.14123 D94 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D95 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D99 3.13993 0.00000 0.00000 -0.00000 0.00000 3.13993 D100 -0.00105 0.00000 0.00000 -0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 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=-5.275153D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704791 5.287710 7.303582 2 9 0 -1.133233 7.890996 3.766146 3 9 0 3.822608 9.715656 3.919588 4 8 0 3.136754 5.682793 4.877083 5 1 0 3.383835 5.429995 3.961531 6 7 0 5.344243 7.383662 0.976040 7 7 0 4.519317 5.987252 2.532654 8 7 0 5.005885 7.108919 3.116842 9 7 0 2.010132 7.549704 8.469476 10 7 0 -0.422629 9.362526 15.450264 11 6 0 4.742441 6.202933 1.250425 12 6 0 5.487714 7.927054 2.170919 13 6 0 4.928924 7.269543 4.559360 14 6 0 3.522455 6.995622 5.054909 15 6 0 2.376021 8.048016 4.911735 16 6 0 1.037594 7.525836 4.551429 17 6 0 0.081578 8.356612 4.102359 18 6 0 0.274813 9.788502 4.207926 19 6 0 1.550909 10.216005 4.186969 20 6 0 2.585971 9.400620 4.372454 21 6 0 3.025143 7.624228 6.286464 22 6 0 2.275305 6.935002 7.356405 23 6 0 1.066973 5.490196 8.883084 24 6 0 1.322290 6.746500 9.352206 25 6 0 0.939914 7.292735 10.667430 26 6 0 0.257211 6.517362 11.611117 27 6 0 -0.095410 7.044525 12.840499 28 6 0 0.232999 8.368266 13.148857 29 6 0 0.915147 9.152648 12.215162 30 6 0 1.262786 8.615140 10.987730 31 6 0 -0.129883 8.918743 14.422281 32 1 0 4.461208 5.483678 0.494685 33 1 0 5.921490 8.890485 2.393957 34 1 0 0.833423 6.470141 4.665986 35 1 0 -0.580692 10.406755 4.473382 36 1 0 3.628630 8.430179 6.690208 37 1 0 0.550478 4.677665 9.371298 38 1 0 -0.004063 5.489088 11.389846 39 1 0 -0.624087 6.436016 13.564896 40 1 0 1.169430 10.178716 12.454574 41 1 0 1.791003 9.216246 10.258626 42 1 0 5.264842 8.271425 4.807239 43 1 0 5.590737 6.540301 5.033376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229239 0.000000 3 F 5.961818 5.283303 0.000000 4 O 2.845084 4.933876 4.201331 0.000000 5 H 3.742825 5.147680 4.308269 0.981423 0.000000 6 N 7.594499 7.071053 4.051919 4.794174 4.071016 7 N 5.583249 6.090736 4.038563 2.738708 1.908283 8 N 5.634077 6.222702 2.973151 2.936995 2.482606 9 N 2.563037 5.667322 5.355175 4.202371 5.167378 10 N 9.354062 11.797838 12.292405 11.747417 12.725760 11 C 6.834154 6.610745 4.506634 4.000178 3.129431 12 C 6.900788 6.810506 3.004917 4.229308 3.723964 13 C 4.674768 6.145335 2.759839 2.414663 2.475609 14 C 3.358184 4.913048 2.962707 1.379822 1.914649 15 C 3.713593 3.694848 2.420329 2.484793 2.961860 16 C 3.609530 2.337200 3.598727 2.812353 3.200840 17 C 4.722374 1.343727 3.984434 4.133232 4.414728 18 C 5.646685 2.403808 3.560238 5.049289 5.359413 19 C 5.833100 3.575945 2.341465 4.851925 5.129945 20 C 5.126795 4.059441 1.354107 3.792130 4.070787 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744090 5.042025 4.683791 2.908119 3.875443 23 C 1.715412 6.065294 7.077028 4.513217 5.439959 24 C 2.543862 6.208343 6.676886 4.944742 5.919673 25 C 3.990067 7.230738 7.727472 6.398916 7.376424 26 C 4.707694 8.084786 9.060947 7.371261 8.335125 27 C 6.081495 9.172648 10.102894 8.701563 9.672018 28 C 6.769286 9.493663 9.994006 9.168740 10.147323 29 C 6.299595 8.784844 8.808340 8.415630 9.384828 30 C 4.983984 7.643073 7.597529 7.032099 8.000716 31 C 8.199165 10.752496 11.250058 10.594956 11.573455 32 H 7.348287 6.913423 5.481552 4.582493 3.630790 33 H 7.407089 7.256101 2.722823 4.920362 4.568586 34 H 3.018996 2.587717 4.475009 2.443320 2.843020 35 H 6.279975 2.671053 4.491476 6.024798 6.383385 36 H 3.735304 5.613929 3.060460 3.328287 4.062845 37 H 2.445413 6.676684 8.112295 5.281768 6.153007 38 H 4.433766 8.072483 9.397448 7.233141 8.164631 39 H 6.778372 9.919258 11.115803 9.496808 10.454670 40 H 7.123290 9.274950 8.949847 9.027849 9.979264 41 H 4.916616 7.242910 6.675345 6.577031 7.518392 42 H 5.273353 6.493379 2.225706 3.351813 3.511002 43 H 4.671552 6.974384 3.801275 2.604185 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631977 6.149758 0.000000 10 N 15.705919 14.236571 13.662387 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436852 12 C 1.320452 2.198062 1.340252 7.204706 14.605950 13 C 3.609113 2.433019 1.453472 4.887417 12.313874 14 C 4.484045 2.893495 2.443257 3.775367 11.367908 15 C 4.974073 3.807951 3.319598 3.611054 10.982758 16 C 5.599182 4.308722 4.240188 4.037015 11.148556 17 C 6.198077 5.269855 5.174629 4.841708 11.403554 18 C 6.475142 5.939010 5.545599 5.117065 11.272004 19 C 5.720281 5.424993 4.768230 5.065561 11.466695 20 C 4.817864 4.332871 3.561522 4.532446 11.479156 21 C 5.799715 4.359281 3.772981 2.408598 9.944046 22 C 7.094275 5.403924 5.045812 1.298885 8.870303 23 C 9.187034 7.245254 7.168322 2.302650 7.767993 24 C 9.313551 7.569922 7.251206 1.377489 6.861097 25 C 10.645629 8.982816 8.577720 2.458129 5.386656 26 C 11.820881 10.043159 9.749490 3.742776 4.826613 27 C 13.056425 11.343069 10.980751 4.877946 3.505863 28 C 13.239023 11.693823 11.180685 5.071967 2.591308 29 C 12.209180 10.805588 10.182848 4.218837 3.507076 30 C 10.881579 9.433932 8.844793 2.834657 4.828398 31 C 14.598765 13.098547 12.548488 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203909 33 H 2.148074 3.227087 2.129524 7.349037 14.523699 34 H 5.898959 4.286035 4.496368 4.125122 11.235845 35 H 7.515008 7.022002 6.627652 5.553726 11.027572 36 H 6.057247 4.903720 4.051112 2.561360 9.696420 37 H 10.039072 8.014596 8.054805 3.345516 7.736193 38 H 11.859221 9.957859 9.806428 4.102643 5.627230 39 H 13.964179 12.180572 11.887439 5.843176 3.487070 40 H 12.529890 11.279831 10.551554 4.847627 3.489266 41 H 10.106942 8.806857 8.110572 2.454880 5.645766 42 H 3.933511 3.308623 2.067830 4.952373 12.116593 43 H 4.151385 2.776223 2.082903 5.064228 12.354638 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612092 1.516165 0.000000 15 C 4.733863 4.148414 2.692118 1.562800 0.000000 16 C 5.135424 5.062743 3.899768 2.590203 1.481175 17 C 5.873287 5.756848 4.988721 3.820901 2.452508 18 C 6.446922 5.898196 5.303716 4.366318 2.817750 19 C 5.908799 4.980180 4.497921 3.874426 2.430282 20 C 4.962119 3.929156 3.172672 2.669600 1.471204 21 C 5.507347 4.805587 2.594816 1.469419 1.578237 22 C 6.626135 6.180049 3.870022 2.618385 2.688002 23 C 8.501443 8.398476 6.064267 4.790681 4.901802 24 C 8.810888 8.385425 6.021026 4.834206 4.745742 25 C 10.214051 9.657926 7.295290 6.185320 5.980039 26 C 11.294250 10.884059 8.492229 7.339919 7.191243 27 C 12.587410 12.074357 9.688748 8.585264 8.365421 28 C 12.907223 12.178745 9.850805 8.844019 8.517351 29 C 11.982255 11.103931 8.846909 7.919598 7.529569 30 C 10.617995 9.801002 7.521644 6.551893 6.203114 31 C 14.304298 13.514316 11.206632 10.236485 9.873611 32 H 1.080538 3.135850 4.464264 4.895189 5.516717 33 H 3.149723 1.079865 2.881252 4.052967 4.429369 34 H 5.197872 5.478173 4.174151 2.767360 2.220290 35 H 7.509681 6.948079 6.340769 5.367478 3.807618 36 H 5.982678 4.912566 2.752881 2.177942 2.208629 37 H 9.265396 9.315594 7.003097 5.730339 5.880440 38 H 11.218142 11.004177 8.611615 7.405227 7.360627 39 H 13.435033 13.015376 10.612746 9.482976 9.299268 40 H 12.413952 11.378538 9.215828 8.391892 7.930332 41 H 9.946794 8.985472 6.791011 5.916736 5.504203 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737817 4.070469 3.646717 2.647994 22 C 3.122323 4.173994 4.696525 4.618988 3.883265 23 C 4.786223 5.660625 6.400004 6.679892 6.159915 24 C 4.871948 5.629629 6.067504 6.226508 5.782661 25 C 6.121221 6.705873 6.956752 7.135488 6.839547 26 C 7.173926 7.732732 8.093696 8.394736 8.132315 27 C 8.379979 8.837873 9.065749 9.362278 9.189602 28 C 8.675992 9.047773 9.053125 9.244807 9.144806 29 C 7.835453 8.194271 8.057926 8.123226 8.022544 30 C 6.531712 6.990738 6.951159 6.992577 6.791883 31 C 10.036778 10.337383 10.259304 10.453208 10.421473 32 H 5.687592 6.360049 7.060139 6.670661 5.822030 33 H 5.510843 6.108046 5.998489 4.906513 3.911569 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391351 4.388036 3.711106 2.720456 37 H 5.619653 6.443310 7.270286 7.651885 7.172028 38 H 7.210918 7.831825 8.375124 8.754605 8.441098 39 H 9.229923 9.681232 9.979983 10.342361 10.178130 40 H 8.337557 8.617597 8.304205 8.276485 8.242129 41 H 5.999768 6.446761 6.263967 6.158099 5.942473 42 H 4.300112 5.231667 5.249865 4.237856 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821649 7.723132 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049094 9.481730 10.915902 33 H 5.014363 6.460996 8.788462 8.612000 9.788731 34 H 2.959983 3.087632 4.335752 4.719748 6.058492 35 H 4.902221 5.340562 6.806822 6.389188 7.097576 36 H 1.084787 2.123879 4.473734 3.903871 4.933686 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307093 4.853331 2.725981 2.737201 2.160120 39 H 8.228262 6.870285 5.066915 4.650972 3.402260 40 H 6.929261 6.142961 5.894765 4.629056 3.402271 41 H 4.453728 3.723105 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478415 6.206919 7.348787 43 H 3.054079 4.067474 6.032198 6.075726 7.344309 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252100 13.650152 12.783014 11.407889 33 H 11.075731 12.195938 12.177829 11.026707 9.779175 34 H 6.969153 8.247140 8.713351 8.012027 6.689530 35 H 8.171703 9.030434 8.948821 7.984076 7.003215 36 H 6.264238 7.322199 7.297142 6.197585 4.909187 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628202 9.735033 9.742249 8.635608 7.371096 43 H 8.468394 9.671488 9.894839 8.958993 7.647904 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464787 4.164851 0.000000 34 H 10.104894 5.615486 6.075245 0.000000 35 H 10.069657 8.092433 6.992957 4.187331 0.000000 36 H 8.611043 6.910829 4.891509 3.968930 5.151657 37 H 6.630389 9.733331 9.761092 5.043113 7.621784 38 H 4.579741 11.774684 11.296357 6.846468 8.506081 39 H 2.672691 14.056940 13.177969 9.017543 9.920901 40 H 2.673503 13.263413 11.200787 8.632990 8.174005 41 H 4.595034 10.788725 8.889323 6.303623 6.364849 42 H 11.044054 5.197641 2.576500 4.785608 6.232284 43 H 11.248734 4.794997 3.549549 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628202 2.245096 0.000000 39 H 8.326080 4.696558 2.451927 0.000000 40 H 6.506378 6.336501 4.950084 4.296198 0.000000 41 H 4.090034 4.788002 4.288778 4.949116 2.476871 42 H 2.499593 7.481375 8.878821 10.711898 8.882111 43 H 3.188510 6.905881 8.532967 10.555649 9.373377 41 42 43 41 H 0.000000 42 H 6.532830 0.000000 43 H 6.992989 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193391 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029419821 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 320. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 913 275. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 320. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2341 1506. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 2 cycles NFock= 2 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 -0.000001047 0.000000141 -0.000000407 2 9 0.000000506 0.000001898 -0.000000404 3 9 0.000001506 -0.000000217 0.000000489 4 8 -0.000000567 -0.000000067 -0.000000153 5 1 -0.000000541 -0.000000081 -0.000000173 6 7 0.000000708 -0.000000494 0.000000251 7 7 -0.000000085 -0.000000248 0.000000045 8 7 0.000000282 -0.000000757 0.000000314 9 7 -0.000000226 -0.000000148 -0.000000034 10 7 -0.000000377 -0.000000175 -0.000000073 11 6 0.000000088 -0.000000329 0.000000201 12 6 0.000000799 -0.000000700 0.000000641 13 6 0.000000145 -0.000000855 0.000000288 14 6 0.000000008 -0.000000260 0.000000097 15 6 0.000000419 0.000000041 0.000000107 16 6 0.000000267 0.000000886 -0.000000186 17 6 0.000000883 0.000001490 -0.000000129 18 6 0.000001299 0.000001147 0.000000126 19 6 0.000001289 0.000000821 0.000000276 20 6 0.000001070 0.000000075 0.000000448 21 6 0.000000102 -0.000000299 0.000000069 22 6 -0.000000353 -0.000000123 -0.000000090 23 6 -0.000001182 0.000000138 -0.000000500 24 6 -0.000000679 0.000000005 -0.000000250 25 6 -0.000000625 -0.000000037 -0.000000215 26 6 -0.000001095 0.000000083 -0.000000349 27 6 -0.000000983 0.000000207 -0.000000326 28 6 -0.000000505 -0.000000114 -0.000000127 29 6 -0.000000124 -0.000000327 0.000000165 30 6 -0.000000121 -0.000000172 0.000000053 31 6 -0.000000381 -0.000000220 -0.000000245 32 1 -0.000000061 -0.000000005 -0.000000028 33 1 0.000001199 -0.000000916 0.000000697 34 1 -0.000000179 0.000000961 -0.000000345 35 1 0.000001631 0.000001538 0.000000044 36 1 0.000000404 -0.000000603 0.000000326 37 1 -0.000001611 0.000000316 -0.000000654 38 1 -0.000001496 0.000000230 -0.000000616 39 1 -0.000001365 0.000000188 -0.000000566 40 1 0.000000368 -0.000000425 0.000000238 41 1 0.000000252 -0.000000345 0.000000177 42 1 0.000000583 -0.000001041 0.000000527 43 1 -0.000000207 -0.000001205 0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000047 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 104 106 195 DE= -2.73D-11 DEPred=-5.28D-12 R= 5.17D+00 Trust test= 5.17D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00074 0.00261 0.00359 0.00447 0.00779 Eigenvalues --- 0.01126 0.01327 0.01561 0.01653 0.01832 Eigenvalues --- 0.01895 0.02000 0.02022 0.02053 0.02091 Eigenvalues --- 0.02121 0.02168 0.02173 0.02202 0.02217 Eigenvalues --- 0.02234 0.02256 0.02276 0.02333 0.02387 Eigenvalues --- 0.02491 0.02535 0.02596 0.02611 0.02737 Eigenvalues --- 0.03367 0.03455 0.03913 0.04920 0.05477 Eigenvalues --- 0.05774 0.05953 0.06506 0.06735 0.07518 Eigenvalues --- 0.07956 0.08593 0.09187 0.10159 0.11955 Eigenvalues --- 0.13103 0.13466 0.15271 0.15716 0.15875 Eigenvalues --- 0.15908 0.15970 0.16000 0.16024 0.16097 Eigenvalues --- 0.16391 0.17767 0.19574 0.20633 0.20879 Eigenvalues --- 0.22003 0.22266 0.22471 0.22951 0.23540 Eigenvalues --- 0.24027 0.24140 0.24414 0.24908 0.24987 Eigenvalues --- 0.25187 0.25897 0.26089 0.27122 0.28429 Eigenvalues --- 0.28814 0.29715 0.31028 0.31741 0.32471 Eigenvalues --- 0.33171 0.33315 0.34392 0.34784 0.35053 Eigenvalues --- 0.35205 0.35305 0.35381 0.35468 0.35471 Eigenvalues --- 0.35519 0.35609 0.35680 0.35887 0.35955 Eigenvalues --- 0.36071 0.36273 0.36413 0.39686 0.42307 Eigenvalues --- 0.42587 0.42776 0.44722 0.46282 0.46313 Eigenvalues --- 0.46956 0.48292 0.48699 0.49100 0.49830 Eigenvalues --- 0.50959 0.51693 0.51936 0.53271 0.54920 Eigenvalues --- 0.55218 0.56146 0.59343 0.59862 0.60735 Eigenvalues --- 0.64868 0.68289 1.20098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.56687040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44114 0.55886 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 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0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.895853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704796 5.287707 7.303584 2 9 0 -1.133232 7.891001 3.766151 3 9 0 3.822612 9.715656 3.919593 4 8 0 3.136754 5.682792 4.877082 5 1 0 3.383833 5.429994 3.961529 6 7 0 5.344239 7.383663 0.976038 7 7 0 4.519313 5.987253 2.532652 8 7 0 5.005884 7.108918 3.116840 9 7 0 2.010134 7.549703 8.469476 10 7 0 -0.422637 9.362530 15.450260 11 6 0 4.742435 6.202935 1.250423 12 6 0 5.487712 7.927053 2.170917 13 6 0 4.928925 7.269540 4.559358 14 6 0 3.522457 6.995620 5.054909 15 6 0 2.376024 8.048016 4.911737 16 6 0 1.037596 7.525837 4.551431 17 6 0 0.081580 8.356615 4.102363 18 6 0 0.274817 9.788504 4.207931 19 6 0 1.550913 10.216007 4.186974 20 6 0 2.585975 9.400620 4.372458 21 6 0 3.025147 7.624226 6.286464 22 6 0 2.275308 6.935000 7.356406 23 6 0 1.066976 5.490194 8.883085 24 6 0 1.322292 6.746499 9.352206 25 6 0 0.939914 7.292735 10.667429 26 6 0 0.257216 6.517360 11.611119 27 6 0 -0.095407 7.044524 12.840500 28 6 0 0.232995 8.368268 13.148854 29 6 0 0.915138 9.152651 12.215157 30 6 0 1.262780 8.615142 10.987726 31 6 0 -0.129890 8.918746 14.422277 32 1 0 4.461200 5.483682 0.494682 33 1 0 5.921490 8.890484 2.393956 34 1 0 0.833424 6.470143 4.665989 35 1 0 -0.580688 10.406758 4.473388 36 1 0 3.628635 8.430175 6.690209 37 1 0 0.550481 4.677663 9.371300 38 1 0 -0.004052 5.489084 11.389850 39 1 0 -0.624080 6.436014 13.564899 40 1 0 1.169416 10.178721 12.454567 41 1 0 1.790993 9.216249 10.258621 42 1 0 5.264845 8.271421 4.807238 43 1 0 5.590738 6.540296 5.033373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229242 0.000000 3 F 5.961818 5.283304 0.000000 4 O 2.845085 4.933876 4.201331 0.000000 5 H 3.742825 5.147679 4.308269 0.981423 0.000000 6 N 7.594499 7.071050 4.051920 4.794174 4.071016 7 N 5.583249 6.090734 4.038563 2.738708 1.908283 8 N 5.634077 6.222700 2.973152 2.936995 2.482606 9 N 2.563037 5.667319 5.355172 4.202371 5.167378 10 N 9.354062 11.797828 12.292401 11.747417 12.725760 11 C 6.834154 6.610742 4.506635 4.000178 3.129431 12 C 6.900788 6.810505 3.004917 4.229308 3.723964 13 C 4.674767 6.145334 2.759839 2.414663 2.475609 14 C 3.358184 4.913048 2.962707 1.379822 1.914649 15 C 3.713594 3.694847 2.420329 2.484793 2.961860 16 C 3.609533 2.337200 3.598728 2.812353 3.200839 17 C 4.722377 1.343727 3.984435 4.133232 4.414728 18 C 5.646688 2.403808 3.560238 5.049289 5.359413 19 C 5.833102 3.575945 2.341465 4.851925 5.129945 20 C 5.126796 4.059441 1.354107 3.792130 4.070788 21 C 2.870049 4.869832 3.257624 2.401662 3.216929 22 C 1.744090 5.042025 4.683789 2.908120 3.875443 23 C 1.715412 6.065295 7.077027 4.513217 5.439959 24 C 2.543862 6.208341 6.676884 4.944742 5.919673 25 C 3.990067 7.230733 7.727470 6.398917 7.376424 26 C 4.707695 8.084786 9.060945 7.371261 8.335126 27 C 6.081495 9.172645 10.102891 8.701563 9.672019 28 C 6.769286 9.493655 9.994002 9.168741 10.147323 29 C 6.299595 8.784833 8.808335 8.415631 9.384828 30 C 4.983984 7.643062 7.597524 7.032099 8.000717 31 C 8.199165 10.752487 11.250054 10.594956 11.573455 32 H 7.348287 6.913419 5.481553 4.582492 3.630790 33 H 7.407089 7.256100 2.722823 4.920362 4.568586 34 H 3.018999 2.587717 4.475009 2.443320 2.843020 35 H 6.279978 2.671053 4.491476 6.024798 6.383384 36 H 3.735304 5.613929 3.060458 3.328287 4.062845 37 H 2.445413 6.676685 8.112294 5.281768 6.153007 38 H 4.433766 8.072487 9.397447 7.233141 8.164631 39 H 6.778372 9.919258 11.115801 9.496808 10.454671 40 H 7.123290 9.274935 8.949841 9.027849 9.979265 41 H 4.916616 7.242896 6.675339 6.577032 7.518392 42 H 5.273352 6.493379 2.225706 3.351813 3.511002 43 H 4.671551 6.974383 3.801274 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631977 6.149758 0.000000 10 N 15.705918 14.236571 13.662388 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436851 12 C 1.320452 2.198062 1.340252 7.204707 14.605950 13 C 3.609113 2.433019 1.453472 4.887418 12.313877 14 C 4.484045 2.893494 2.443257 3.775367 11.367908 15 C 4.974073 3.807950 3.319598 3.611052 10.982755 16 C 5.599181 4.308720 4.240187 4.037013 11.148550 17 C 6.198074 5.269852 5.174628 4.841705 11.403546 18 C 6.475140 5.939008 5.545598 5.117062 11.271994 19 C 5.720280 5.424992 4.768229 5.065559 11.466688 20 C 4.817863 4.332870 3.561522 4.532444 11.479150 21 C 5.799715 4.359280 3.772981 2.408598 9.944046 22 C 7.094275 5.403923 5.045811 1.298885 8.870303 23 C 9.187034 7.245254 7.168322 2.302650 7.767993 24 C 9.313551 7.569922 7.251206 1.377489 6.861097 25 C 10.645629 8.982816 8.577721 2.458129 5.386656 26 C 11.820881 10.043160 9.749491 3.742776 4.826613 27 C 13.056425 11.343069 10.980751 4.877946 3.505863 28 C 13.239023 11.693824 11.180686 5.071967 2.591308 29 C 12.209179 10.805588 10.182850 4.218837 3.507076 30 C 10.881578 9.433933 8.844794 2.834657 4.828398 31 C 14.598764 13.098547 12.548488 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203908 33 H 2.148074 3.227087 2.129524 7.349037 14.523699 34 H 5.898959 4.286034 4.496367 4.125120 11.235839 35 H 7.515006 7.022000 6.627651 5.553723 11.027561 36 H 6.057247 4.903719 4.051112 2.561361 9.696420 37 H 10.039072 8.014596 8.054805 3.345517 7.736193 38 H 11.859222 9.957860 9.806428 4.102643 5.627230 39 H 13.964179 12.180572 11.887440 5.843176 3.487070 40 H 12.529889 11.279832 10.551555 4.847627 3.489266 41 H 10.106942 8.806858 8.110574 2.454880 5.645766 42 H 3.933511 3.308623 2.067830 4.952374 12.116595 43 H 4.151385 2.776223 2.082903 5.064231 12.354644 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612092 1.516165 0.000000 15 C 4.733862 4.148414 2.692118 1.562800 0.000000 16 C 5.135422 5.062742 3.899768 2.590203 1.481175 17 C 5.873284 5.756846 4.988720 3.820901 2.452507 18 C 6.446919 5.898195 5.303716 4.366318 2.817750 19 C 5.908797 4.980179 4.497921 3.874427 2.430283 20 C 4.962118 3.929156 3.172672 2.669600 1.471204 21 C 5.507346 4.805587 2.594816 1.469419 1.578237 22 C 6.626135 6.180049 3.870023 2.618385 2.688002 23 C 8.501443 8.398476 6.064267 4.790681 4.901802 24 C 8.810887 8.385425 6.021027 4.834206 4.745741 25 C 10.214051 9.657927 7.295291 6.185320 5.980037 26 C 11.294250 10.884059 8.492230 7.339920 7.191243 27 C 12.587410 12.074357 9.688749 8.585264 8.365420 28 C 12.907222 12.178745 9.850807 8.844019 8.517349 29 C 11.982255 11.103931 8.846912 7.919599 7.529565 30 C 10.617995 9.801002 7.521647 6.551893 6.203111 31 C 14.304297 13.514316 11.206634 10.236485 9.873608 32 H 1.080538 3.135850 4.464263 4.895188 5.516715 33 H 3.149724 1.079865 2.881252 4.052967 4.429369 34 H 5.197871 5.478173 4.174151 2.767360 2.220290 35 H 7.509678 6.948078 6.340769 5.367478 3.807618 36 H 5.982677 4.912566 2.752881 2.177942 2.208629 37 H 9.265397 9.315594 7.003098 5.730339 5.880440 38 H 11.218142 11.004176 8.611615 7.405227 7.360628 39 H 13.435033 13.015376 10.612746 9.482977 9.299267 40 H 12.413951 11.378539 9.215832 8.391893 7.930326 41 H 9.946793 8.985472 6.791015 5.916737 5.504197 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891547 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349249 1.330643 0.000000 21 C 2.640147 3.737817 4.070469 3.646718 2.647994 22 C 3.122323 4.173994 4.696525 4.618988 3.883265 23 C 4.786223 5.660626 6.400005 6.679893 6.159915 24 C 4.871946 5.629627 6.067501 6.226506 5.782660 25 C 6.121218 6.705869 6.956748 7.135485 6.839544 26 C 7.173926 7.732731 8.093695 8.394735 8.132314 27 C 8.379977 8.837870 9.065746 9.362275 9.189600 28 C 8.675987 9.047766 9.053117 9.244801 9.144802 29 C 7.835446 8.194261 8.057915 8.123217 8.022538 30 C 6.531706 6.990729 6.951149 6.992569 6.791877 31 C 10.036773 10.337376 10.259295 10.453201 10.421468 32 H 5.687590 6.360046 7.060136 6.670659 5.822029 33 H 5.510842 6.108046 5.998488 4.906512 3.911569 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391351 4.388036 3.711106 2.720455 37 H 5.619654 6.443311 7.270287 7.651885 7.172028 38 H 7.210920 7.831829 8.375127 8.754607 8.441099 39 H 9.229922 9.681231 9.979982 10.342360 10.178129 40 H 8.337548 8.617584 8.304190 8.276474 8.242121 41 H 5.999759 6.446749 6.263953 6.158088 5.942466 42 H 4.300112 5.231667 5.249866 4.237857 2.939468 43 H 4.683445 5.875084 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346271 9.049094 9.481729 10.915902 33 H 5.014363 6.460996 8.788463 8.612000 9.788731 34 H 2.959983 3.087631 4.335752 4.719746 6.058489 35 H 4.902221 5.340562 6.806822 6.389186 7.097571 36 H 1.084787 2.123879 4.473734 3.903871 4.933687 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307093 4.853332 2.725981 2.737201 2.160120 39 H 8.228262 6.870285 5.066915 4.650972 3.402260 40 H 6.929261 6.142960 5.894765 4.629056 3.402270 41 H 4.453728 3.723105 4.037299 2.672252 2.142747 42 H 2.761018 4.149893 6.478415 6.206920 7.348789 43 H 3.054080 4.067475 6.032199 6.075728 7.344312 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252099 13.650151 12.783013 11.407888 33 H 11.075731 12.195938 12.177829 11.026708 9.779176 34 H 6.969152 8.247138 8.713346 8.012020 6.689523 35 H 8.171702 9.030431 8.948812 7.984063 7.003204 36 H 6.264238 7.322199 7.297143 6.197587 4.909188 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628202 9.735034 9.742251 8.635611 7.371099 43 H 8.468396 9.671491 9.894844 8.958999 7.647910 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464788 4.164851 0.000000 34 H 10.104889 5.615485 6.075245 0.000000 35 H 10.069647 8.092429 6.992956 4.187331 0.000000 36 H 8.611044 6.910828 4.891509 3.968929 5.151657 37 H 6.630389 9.733331 9.761092 5.043113 7.621785 38 H 4.579740 11.774685 11.296357 6.846470 8.506085 39 H 2.672691 14.056940 13.177969 9.017543 9.920900 40 H 2.673503 13.263411 11.200788 8.632982 8.173988 41 H 4.595033 10.788724 8.889324 6.303615 6.364833 42 H 11.044056 5.197641 2.576500 4.785608 6.232285 43 H 11.248739 4.794997 3.549549 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628201 2.245096 0.000000 39 H 8.326080 4.696559 2.451927 0.000000 40 H 6.506380 6.336501 4.950084 4.296198 0.000000 41 H 4.090037 4.788002 4.288779 4.949116 2.476871 42 H 2.499594 7.481375 8.878821 10.711899 8.882115 43 H 3.188511 6.905881 8.532967 10.555651 9.373385 41 42 43 41 H 0.000000 42 H 6.532834 0.000000 43 H 6.992997 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193393 0.0637136 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8030709832 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2500. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1212 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3190 1142. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001074 0.000000178 -0.000000430 2 9 0.000000504 0.000001880 -0.000000411 3 9 0.000001491 -0.000000210 0.000000474 4 8 -0.000000568 -0.000000049 -0.000000138 5 1 -0.000000521 -0.000000072 -0.000000167 6 7 0.000000760 -0.000000463 0.000000228 7 7 -0.000000018 -0.000000210 0.000000057 8 7 0.000000235 -0.000000794 0.000000227 9 7 -0.000000181 -0.000000161 -0.000000039 10 7 -0.000000302 -0.000000250 -0.000000156 11 6 0.000000108 -0.000000410 0.000000279 12 6 0.000000725 -0.000000658 0.000000700 13 6 0.000000134 -0.000000847 0.000000255 14 6 0.000000001 -0.000000293 0.000000106 15 6 0.000000427 0.000000030 0.000000128 16 6 0.000000174 0.000000929 -0.000000232 17 6 0.000000970 0.000001486 -0.000000094 18 6 0.000001230 0.000001088 0.000000096 19 6 0.000001302 0.000000856 0.000000271 20 6 0.000001117 0.000000055 0.000000485 21 6 0.000000087 -0.000000288 0.000000089 22 6 -0.000000365 -0.000000135 -0.000000073 23 6 -0.000001199 0.000000153 -0.000000509 24 6 -0.000000679 -0.000000003 -0.000000250 25 6 -0.000000633 -0.000000032 -0.000000225 26 6 -0.000001184 0.000000109 -0.000000414 27 6 -0.000001081 0.000000114 -0.000000399 28 6 -0.000000468 -0.000000153 -0.000000194 29 6 0.000000036 -0.000000302 0.000000114 30 6 -0.000000043 -0.000000207 0.000000060 31 6 -0.000000495 -0.000000064 0.000000049 32 1 -0.000000036 -0.000000023 -0.000000044 33 1 0.000001180 -0.000000915 0.000000684 34 1 -0.000000171 0.000000950 -0.000000348 35 1 0.000001635 0.000001544 0.000000037 36 1 0.000000396 -0.000000600 0.000000329 37 1 -0.000001611 0.000000320 -0.000000655 38 1 -0.000001564 0.000000260 -0.000000646 39 1 -0.000001433 0.000000204 -0.000000571 40 1 0.000000440 -0.000000431 0.000000284 41 1 0.000000304 -0.000000368 0.000000208 42 1 0.000000579 -0.000001026 0.000000532 43 1 -0.000000210 -0.000001192 0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 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 104 106 196 DE= 4.00D-11 DEPred=-4.90D-12 R=-8.17D+00 Trust test=-8.17D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00048 0.00242 0.00337 0.00452 0.00773 Eigenvalues --- 0.01126 0.01320 0.01563 0.01648 0.01832 Eigenvalues --- 0.01896 0.01999 0.02022 0.02050 0.02092 Eigenvalues --- 0.02121 0.02168 0.02174 0.02204 0.02219 Eigenvalues --- 0.02234 0.02259 0.02273 0.02333 0.02414 Eigenvalues --- 0.02487 0.02535 0.02597 0.02611 0.02750 Eigenvalues --- 0.03428 0.03643 0.03916 0.04910 0.05547 Eigenvalues --- 0.05779 0.05952 0.06525 0.06748 0.07541 Eigenvalues --- 0.08033 0.08593 0.09248 0.10195 0.11957 Eigenvalues --- 0.13107 0.13537 0.15276 0.15733 0.15880 Eigenvalues --- 0.15910 0.15973 0.16000 0.16025 0.16097 Eigenvalues --- 0.16394 0.17779 0.19588 0.20662 0.21228 Eigenvalues --- 0.22003 0.22283 0.22506 0.23002 0.23548 Eigenvalues --- 0.24043 0.24169 0.24415 0.24908 0.24988 Eigenvalues --- 0.25219 0.25897 0.26085 0.27119 0.28760 Eigenvalues --- 0.28874 0.29843 0.31104 0.31751 0.32490 Eigenvalues --- 0.33191 0.33715 0.34414 0.34808 0.35058 Eigenvalues --- 0.35243 0.35303 0.35380 0.35470 0.35490 Eigenvalues --- 0.35518 0.35609 0.35681 0.35892 0.35983 Eigenvalues --- 0.36076 0.36296 0.36519 0.40035 0.42384 Eigenvalues --- 0.42734 0.43209 0.45177 0.46311 0.46343 Eigenvalues --- 0.47049 0.48412 0.48801 0.49187 0.49837 Eigenvalues --- 0.51074 0.51722 0.51914 0.53519 0.54920 Eigenvalues --- 0.55897 0.56518 0.59523 0.59896 0.62350 Eigenvalues --- 0.64875 0.68450 1.21265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.09896536D-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: 0.31869 0.68131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 -0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 0.00000 2.74666 R13 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0.00183 -0.00000 -0.00000 -0.00000 -0.00000 0.00183 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D93 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D94 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D95 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D96 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 -0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13993 -0.00000 0.00000 -0.00000 0.00000 3.13993 D100 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D103 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 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=-1.014650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704787 5.287711 7.303581 2 9 0 -1.133232 7.890996 3.766140 3 9 0 3.822609 9.715658 3.919592 4 8 0 3.136754 5.682793 4.877084 5 1 0 3.383835 5.429994 3.961532 6 7 0 5.344245 7.383661 0.976041 7 7 0 4.519318 5.987252 2.532656 8 7 0 5.005886 7.108919 3.116843 9 7 0 2.010131 7.549704 8.469476 10 7 0 -0.422623 9.362525 15.450267 11 6 0 4.742442 6.202933 1.250427 12 6 0 5.487715 7.927054 2.170920 13 6 0 4.928923 7.269543 4.559361 14 6 0 3.522455 6.995622 5.054909 15 6 0 2.376021 8.048016 4.911734 16 6 0 1.037594 7.525836 4.551425 17 6 0 0.081578 8.356612 4.102355 18 6 0 0.274813 9.788501 4.207922 19 6 0 1.550909 10.216006 4.186968 20 6 0 2.585971 9.400620 4.372455 21 6 0 3.025141 7.624229 6.286463 22 6 0 2.275302 6.935002 7.356404 23 6 0 1.066969 5.490197 8.883083 24 6 0 1.322288 6.746501 9.352206 25 6 0 0.939913 7.292736 10.667430 26 6 0 0.257213 6.517361 11.611119 27 6 0 -0.095407 7.044524 12.840501 28 6 0 0.233002 8.368266 13.148858 29 6 0 0.915146 9.152649 12.215162 30 6 0 1.262785 8.615140 10.987729 31 6 0 -0.129879 8.918742 14.422283 32 1 0 4.461210 5.483678 0.494687 33 1 0 5.921490 8.890485 2.393958 34 1 0 0.833423 6.470141 4.665982 35 1 0 -0.580693 10.406754 4.473377 36 1 0 3.628628 8.430179 6.690208 37 1 0 0.550474 4.677666 9.371297 38 1 0 -0.004060 5.489088 11.389848 39 1 0 -0.624081 6.436015 13.564899 40 1 0 1.169429 10.178716 12.454574 41 1 0 1.791000 9.216247 10.258625 42 1 0 5.264842 8.271425 4.807240 43 1 0 5.590736 6.540301 5.033378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229239 0.000000 3 F 5.961817 5.283304 0.000000 4 O 2.845085 4.933876 4.201332 0.000000 5 H 3.742825 5.147679 4.308270 0.981423 0.000000 6 N 7.594499 7.071049 4.051922 4.794174 4.071016 7 N 5.583249 6.090734 4.038565 2.738708 1.908283 8 N 5.634077 6.222700 2.973153 2.936995 2.482606 9 N 2.563037 5.667326 5.355173 4.202370 5.167378 10 N 9.354062 11.797847 12.292402 11.747416 12.725759 11 C 6.834154 6.610742 4.506637 4.000178 3.129431 12 C 6.900789 6.810504 3.004919 4.229308 3.723964 13 C 4.674768 6.145334 2.759839 2.414663 2.475609 14 C 3.358184 4.913048 2.962707 1.379822 1.914649 15 C 3.713593 3.694847 2.420329 2.484793 2.961860 16 C 3.609531 2.337200 3.598728 2.812353 3.200839 17 C 4.722374 1.343727 3.984434 4.133232 4.414728 18 C 5.646685 2.403808 3.560238 5.049289 5.359413 19 C 5.833099 3.575945 2.341465 4.851925 5.129946 20 C 5.126794 4.059440 1.354107 3.792130 4.070788 21 C 2.870049 4.869832 3.257623 2.401662 3.216929 22 C 1.744089 5.042027 4.683789 2.908119 3.875442 23 C 1.715412 6.065297 7.077027 4.513217 5.439959 24 C 2.543862 6.208348 6.676884 4.944742 5.919673 25 C 3.990067 7.230744 7.727470 6.398916 7.376424 26 C 4.707695 8.084795 9.060945 7.371261 8.335125 27 C 6.081495 9.172657 10.102892 8.701563 9.672018 28 C 6.769286 9.493671 9.994003 9.168740 10.147323 29 C 6.299595 8.784850 8.808336 8.415630 9.384827 30 C 4.983984 7.643078 7.597526 7.032098 8.000716 31 C 8.199165 10.752505 11.250055 10.594955 11.573455 32 H 7.348287 6.913419 5.481555 4.582492 3.630790 33 H 7.407089 7.256099 2.722824 4.920362 4.568586 34 H 3.018997 2.587717 4.475009 2.443320 2.843019 35 H 6.279974 2.671052 4.491476 6.024798 6.383385 36 H 3.735304 5.613929 3.060457 3.328287 4.062845 37 H 2.445413 6.676686 8.112294 5.281768 6.153007 38 H 4.433766 8.072491 9.397447 7.233141 8.164631 39 H 6.778372 9.919268 11.115802 9.496807 10.454670 40 H 7.123290 9.274955 8.949843 9.027848 9.979264 41 H 4.916616 7.242913 6.675341 6.577031 7.518391 42 H 5.273354 6.493378 2.225705 3.351813 3.511002 43 H 4.671553 6.974383 3.801274 2.604185 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631976 6.149758 0.000000 10 N 15.705918 14.236570 13.662386 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436851 12 C 1.320452 2.198062 1.340252 7.204706 14.605948 13 C 3.609113 2.433019 1.453472 4.887416 12.313872 14 C 4.484045 2.893495 2.443257 3.775367 11.367908 15 C 4.974073 3.807950 3.319598 3.611055 10.982760 16 C 5.599180 4.308720 4.240187 4.037018 11.148561 17 C 6.198074 5.269853 5.174628 4.841711 11.403561 18 C 6.475141 5.939010 5.545599 5.117067 11.272009 19 C 5.720282 5.424994 4.768231 5.065562 11.466697 20 C 4.817865 4.332871 3.561523 4.532446 11.479156 21 C 5.799715 4.359281 3.772981 2.408598 9.944046 22 C 7.094275 5.403923 5.045811 1.298885 8.870303 23 C 9.187034 7.245254 7.168323 2.302650 7.767993 24 C 9.313551 7.569922 7.251206 1.377489 6.861097 25 C 10.645629 8.982815 8.577720 2.458129 5.386656 26 C 11.820881 10.043159 9.749490 3.742776 4.826613 27 C 13.056425 11.343068 10.980750 4.877946 3.505863 28 C 13.239023 11.693823 11.180685 5.071967 2.591308 29 C 12.209179 10.805587 10.182848 4.218837 3.507076 30 C 10.881578 9.433932 8.844793 2.834657 4.828398 31 C 14.598764 13.098546 12.548486 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203909 33 H 2.148074 3.227087 2.129525 7.349037 14.523697 34 H 5.898957 4.286033 4.496367 4.125125 11.235850 35 H 7.515007 7.022001 6.627651 5.553729 11.027580 36 H 6.057248 4.903720 4.051112 2.561359 9.696418 37 H 10.039072 8.014597 8.054805 3.345517 7.736193 38 H 11.859222 9.957859 9.806427 4.102643 5.627230 39 H 13.964178 12.180572 11.887439 5.843176 3.487070 40 H 12.529889 11.279831 10.551553 4.847627 3.489266 41 H 10.106942 8.806857 8.110572 2.454880 5.645766 42 H 3.933511 3.308623 2.067830 4.952373 12.116591 43 H 4.151385 2.776223 2.082903 5.064228 12.354635 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612092 1.516165 0.000000 15 C 4.733862 4.148414 2.692118 1.562800 0.000000 16 C 5.135422 5.062742 3.899768 2.590203 1.481175 17 C 5.873285 5.756845 4.988720 3.820901 2.452507 18 C 6.446921 5.898195 5.303716 4.366318 2.817750 19 C 5.908799 4.980180 4.497921 3.874427 2.430283 20 C 4.962119 3.929156 3.172672 2.669600 1.471204 21 C 5.507347 4.805587 2.594816 1.469419 1.578237 22 C 6.626135 6.180049 3.870022 2.618385 2.688002 23 C 8.501443 8.398476 6.064267 4.790681 4.901802 24 C 8.810887 8.385425 6.021026 4.834206 4.745743 25 C 10.214051 9.657926 7.295289 6.185320 5.980040 26 C 11.294250 10.884059 8.492228 7.339919 7.191245 27 C 12.587410 12.074356 9.688747 8.585264 8.365423 28 C 12.907222 12.178744 9.850804 8.844018 8.517353 29 C 11.982255 11.103930 8.846908 7.919598 7.529570 30 C 10.617995 9.801001 7.521643 6.551893 6.203115 31 C 14.304297 13.514314 11.206630 10.236484 9.873613 32 H 1.080538 3.135850 4.464263 4.895188 5.516716 33 H 3.149724 1.079865 2.881252 4.052967 4.429369 34 H 5.197869 5.478171 4.174151 2.767360 2.220290 35 H 7.509679 6.948078 6.340769 5.367478 3.807618 36 H 5.982678 4.912566 2.752881 2.177942 2.208629 37 H 9.265397 9.315594 7.003098 5.730340 5.880440 38 H 11.218142 11.004176 8.611614 7.405227 7.360628 39 H 13.435033 13.015375 10.612744 9.482976 9.299269 40 H 12.413951 11.378537 9.215827 8.391892 7.930332 41 H 9.946793 8.985471 6.791011 5.916736 5.504203 42 H 4.147587 2.668041 1.085381 2.173689 2.899331 43 H 3.891547 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726699 2.349249 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646717 2.647993 22 C 3.122325 4.173996 4.696526 4.618988 3.883265 23 C 4.786224 5.660627 6.400005 6.679892 6.159915 24 C 4.871951 5.629632 6.067505 6.226508 5.782661 25 C 6.121224 6.705877 6.956755 7.135489 6.839547 26 C 7.173931 7.732737 8.093700 8.394738 8.132316 27 C 8.379984 8.837879 9.065754 9.362280 9.189603 28 C 8.675996 9.047778 9.053129 9.244809 9.144806 29 C 7.835456 8.194276 8.057929 8.123227 8.022543 30 C 6.531715 6.990742 6.951161 6.992577 6.791882 31 C 10.036783 10.337390 10.259309 10.453210 10.421473 32 H 5.687590 6.360046 7.060138 6.670661 5.822031 33 H 5.510841 6.108045 5.998488 4.906513 3.911569 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186170 1.088390 2.159199 3.324192 36 H 3.479322 4.391350 4.388035 3.711105 2.720454 37 H 5.619655 6.443311 7.270286 7.651885 7.172027 38 H 7.210923 7.831832 8.375129 8.754608 8.441099 39 H 9.229928 9.681239 9.979989 10.342364 10.178131 40 H 8.337560 8.617601 8.304207 8.276485 8.242128 41 H 5.999769 6.446763 6.263968 6.158098 5.942472 42 H 4.300112 5.231667 5.249865 4.237856 2.939467 43 H 4.683445 5.875084 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049094 9.481729 10.915902 33 H 5.014363 6.460996 8.788463 8.612000 9.788730 34 H 2.959984 3.087634 4.335755 4.719751 6.058496 35 H 4.902221 5.340563 6.806822 6.389191 7.097580 36 H 1.084787 2.123879 4.473733 3.903870 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307093 4.853332 2.725981 2.737202 2.160120 39 H 8.228262 6.870285 5.066915 4.650972 3.402260 40 H 6.929261 6.142960 5.894766 4.629056 3.402271 41 H 4.453728 3.723105 4.037299 2.672252 2.142747 42 H 2.761018 4.149893 6.478415 6.206918 7.348787 43 H 3.054079 4.067474 6.032198 6.075726 7.344307 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252100 13.650152 12.783014 11.407889 33 H 11.075730 12.195937 12.177828 11.026706 9.779174 34 H 6.969158 8.247145 8.713356 8.012031 6.689533 35 H 8.171708 9.030441 8.948827 7.984081 7.003219 36 H 6.264237 7.322198 7.297141 6.197584 4.909186 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628201 9.735032 9.742248 8.635607 7.371095 43 H 8.468393 9.671486 9.894837 8.958991 7.647903 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464786 4.164851 0.000000 34 H 10.104899 5.615484 6.075244 0.000000 35 H 10.069664 8.092431 6.992956 4.187331 0.000000 36 H 8.611042 6.910829 4.891510 3.968930 5.151657 37 H 6.630389 9.733331 9.761092 5.043116 7.621785 38 H 4.579741 11.774685 11.296357 6.846474 8.506087 39 H 2.672691 14.056941 13.177968 9.017549 9.920908 40 H 2.673503 13.263412 11.200786 8.632994 8.174009 41 H 4.595034 10.788725 8.889322 6.303626 6.364851 42 H 11.044052 5.197641 2.576500 4.785608 6.232284 43 H 11.248731 4.794998 3.549550 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628201 2.245096 0.000000 39 H 8.326079 4.696559 2.451927 0.000000 40 H 6.506377 6.336501 4.950084 4.296198 0.000000 41 H 4.090033 4.788002 4.288779 4.949116 2.476871 42 H 2.499594 7.481376 8.878820 10.711897 8.882110 43 H 3.188510 6.905882 8.532966 10.555647 9.373375 41 42 43 41 H 0.000000 42 H 6.532830 0.000000 43 H 6.992989 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028757758 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 761 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3217 1101. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001057 0.000000092 -0.000000417 2 9 0.000000561 0.000001935 -0.000000384 3 9 0.000001250 -0.000000292 0.000000562 4 8 -0.000000568 -0.000000132 -0.000000204 5 1 -0.000000551 -0.000000042 -0.000000128 6 7 0.000000664 -0.000000463 0.000000529 7 7 -0.000000140 -0.000000453 0.000000068 8 7 0.000000335 -0.000000563 0.000000350 9 7 -0.000000264 -0.000000165 -0.000000018 10 7 -0.000000417 -0.000000129 0.000000013 11 6 0.000000160 -0.000000211 0.000000043 12 6 0.000000813 -0.000000732 0.000000367 13 6 0.000000196 -0.000000843 0.000000349 14 6 -0.000000023 -0.000000363 0.000000065 15 6 0.000000531 0.000000333 0.000000117 16 6 0.000000355 0.000000811 -0.000000138 17 6 0.000000519 0.000001226 -0.000000200 18 6 0.000001399 0.000001357 0.000000069 19 6 0.000001787 0.000000517 0.000000352 20 6 0.000001000 0.000000356 0.000000250 21 6 0.000000124 -0.000000253 0.000000116 22 6 -0.000000357 -0.000000116 -0.000000044 23 6 -0.000001163 0.000000218 -0.000000472 24 6 -0.000000693 -0.000000033 -0.000000241 25 6 -0.000000624 -0.000000053 -0.000000210 26 6 -0.000001084 0.000000114 -0.000000430 27 6 -0.000001023 0.000000153 -0.000000362 28 6 -0.000000527 -0.000000070 -0.000000043 29 6 -0.000000066 -0.000000302 0.000000128 30 6 -0.000000100 -0.000000240 0.000000046 31 6 -0.000000345 -0.000000275 -0.000000355 32 1 -0.000000066 -0.000000018 -0.000000005 33 1 0.000001155 -0.000000980 0.000000714 34 1 -0.000000198 0.000000881 -0.000000347 35 1 0.000001481 0.000001609 0.000000107 36 1 0.000000403 -0.000000611 0.000000330 37 1 -0.000001596 0.000000338 -0.000000669 38 1 -0.000001515 0.000000261 -0.000000615 39 1 -0.000001398 0.000000196 -0.000000571 40 1 0.000000390 -0.000000431 0.000000251 41 1 0.000000270 -0.000000358 0.000000201 42 1 0.000000573 -0.000001039 0.000000526 43 1 -0.000000192 -0.000001230 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000633 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 0.000000041 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 104 106 197 DE= 1.46D-11 DEPred=-1.01D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00103 0.00252 0.00361 0.00448 0.00781 Eigenvalues --- 0.01125 0.01325 0.01561 0.01652 0.01833 Eigenvalues --- 0.01896 0.02000 0.02022 0.02054 0.02093 Eigenvalues --- 0.02121 0.02168 0.02174 0.02203 0.02219 Eigenvalues --- 0.02234 0.02260 0.02282 0.02332 0.02401 Eigenvalues --- 0.02490 0.02536 0.02596 0.02610 0.02755 Eigenvalues --- 0.03440 0.03529 0.03914 0.04906 0.05525 Eigenvalues --- 0.05781 0.05956 0.06518 0.06739 0.07534 Eigenvalues --- 0.08001 0.08593 0.09227 0.10185 0.11960 Eigenvalues --- 0.13101 0.13507 0.15274 0.15726 0.15870 Eigenvalues --- 0.15908 0.15975 0.16000 0.16026 0.16097 Eigenvalues --- 0.16393 0.17782 0.19611 0.20667 0.21105 Eigenvalues --- 0.22003 0.22279 0.22502 0.23006 0.23545 Eigenvalues --- 0.24041 0.24174 0.24415 0.24908 0.24987 Eigenvalues --- 0.25242 0.25897 0.26090 0.27131 0.28704 Eigenvalues --- 0.28866 0.29828 0.31062 0.31748 0.32477 Eigenvalues --- 0.33193 0.33524 0.34400 0.34756 0.35056 Eigenvalues --- 0.35185 0.35300 0.35379 0.35470 0.35488 Eigenvalues --- 0.35518 0.35606 0.35680 0.35889 0.35982 Eigenvalues --- 0.36068 0.36301 0.36425 0.40009 0.42362 Eigenvalues --- 0.42682 0.42831 0.44837 0.46301 0.46320 Eigenvalues --- 0.46975 0.48323 0.48707 0.49110 0.49839 Eigenvalues --- 0.51002 0.51707 0.51859 0.53512 0.54914 Eigenvalues --- 0.55824 0.56524 0.59424 0.59896 0.60756 Eigenvalues --- 0.64892 0.68313 1.21213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.21270807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03219248D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95976 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 -0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 -0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 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0.00000 0.00000 0.00000 2.10098 A63 2.07323 0.00000 0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A65 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A66 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 -0.00000 0.00000 0.00000 0.00000 2.09607 A70 2.09108 0.00000 0.00000 0.00000 0.00000 2.09108 A71 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 -0.00000 0.00000 0.00000 0.00000 2.10863 A74 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A75 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A76 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A77 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.01023 0.00000 0.00000 -0.00000 -0.00000 0.01023 D2 3.12739 0.00000 0.00000 0.00000 0.00000 3.12739 D3 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D4 3.13821 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0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.148136D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704813 5.287702 7.303589 2 9 0 -1.133235 7.890997 3.766173 3 9 0 3.822609 9.715655 3.919588 4 8 0 3.136759 5.682791 4.877081 5 1 0 3.383836 5.429994 3.961527 6 7 0 5.344229 7.383667 0.976031 7 7 0 4.519310 5.987254 2.532647 8 7 0 5.005882 7.108920 3.116834 9 7 0 2.010140 7.549701 8.469477 10 7 0 -0.422657 9.362537 15.450248 11 6 0 4.742428 6.202938 1.250417 12 6 0 5.487706 7.927056 2.170910 13 6 0 4.928927 7.269541 4.559353 14 6 0 3.522461 6.995619 5.054908 15 6 0 2.376027 8.048014 4.911741 16 6 0 1.037598 7.525835 4.551442 17 6 0 0.081579 8.356612 4.102379 18 6 0 0.274816 9.788501 4.207946 19 6 0 1.550912 10.216004 4.186982 20 6 0 2.585975 9.400619 4.372460 21 6 0 3.025155 7.624224 6.286466 22 6 0 2.275318 6.934997 7.356408 23 6 0 1.066990 5.490190 8.883088 24 6 0 1.322300 6.746497 9.352207 25 6 0 0.939917 7.292735 10.667428 26 6 0 0.257203 6.517365 11.611111 27 6 0 -0.095426 7.044531 12.840490 28 6 0 0.232987 8.368271 13.148848 29 6 0 0.915145 9.152649 12.215158 30 6 0 1.262792 8.615138 10.987729 31 6 0 -0.129904 8.918751 14.422268 32 1 0 4.461192 5.483685 0.494677 33 1 0 5.921483 8.890488 2.393948 34 1 0 0.833427 6.470141 4.666000 35 1 0 -0.580687 10.406754 4.473409 36 1 0 3.628645 8.430173 6.690209 37 1 0 0.550498 4.677658 9.371305 38 1 0 -0.004074 5.489093 11.389838 39 1 0 -0.624111 6.436026 13.564882 40 1 0 1.169431 10.178716 12.454571 41 1 0 1.791017 9.216241 10.258629 42 1 0 5.264847 8.271421 4.807233 43 1 0 5.590743 6.540296 5.033364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229242 0.000000 3 F 5.961820 5.283304 0.000000 4 O 2.845085 4.933876 4.201331 0.000000 5 H 3.742826 5.147681 4.308267 0.981423 0.000000 6 N 7.594499 7.071055 4.051916 4.794173 4.071015 7 N 5.583248 6.090738 4.038560 2.738708 1.908282 8 N 5.634076 6.222703 2.973149 2.936994 2.482605 9 N 2.563037 5.667306 5.355174 4.202372 5.167379 10 N 9.354062 11.797795 12.292400 11.747419 12.725761 11 C 6.834153 6.610747 4.506631 4.000177 3.129430 12 C 6.900788 6.810508 3.004914 4.229308 3.723963 13 C 4.674766 6.145336 2.759840 2.414663 2.475608 14 C 3.358183 4.913048 2.962708 1.379822 1.914648 15 C 3.713595 3.694848 2.420329 2.484793 2.961860 16 C 3.609533 2.337200 3.598728 2.812353 3.200840 17 C 4.722377 1.343727 3.984435 4.133232 4.414729 18 C 5.646689 2.403808 3.560238 5.049289 5.359413 19 C 5.833103 3.575945 2.341465 4.851924 5.129944 20 C 5.126797 4.059441 1.354107 3.792130 4.070787 21 C 2.870049 4.869830 3.257626 2.401663 3.216929 22 C 1.744090 5.042019 4.683791 2.908120 3.875443 23 C 1.715412 6.065285 7.077029 4.513218 5.439960 24 C 2.543862 6.208326 6.676886 4.944743 5.919674 25 C 3.990067 7.230712 7.727471 6.398918 7.376425 26 C 4.707695 8.084753 9.060944 7.371263 8.335127 27 C 6.081495 9.172610 10.102890 8.701565 9.672020 28 C 6.769286 9.493627 9.994002 9.168742 10.147324 29 C 6.299595 8.784815 8.808337 8.415632 9.384829 30 C 4.983984 7.643049 7.597527 7.032100 8.000717 31 C 8.199164 10.752456 11.250054 10.594957 11.573456 32 H 7.348287 6.913425 5.481549 4.582492 3.630789 33 H 7.407088 7.256103 2.722820 4.920362 4.568585 34 H 3.018998 2.587717 4.475009 2.443320 2.843021 35 H 6.279978 2.671054 4.491476 6.024798 6.383385 36 H 3.735303 5.613929 3.060462 3.328287 4.062845 37 H 2.445413 6.676676 8.112295 5.281769 6.153008 38 H 4.433766 8.072448 9.397445 7.233143 8.164633 39 H 6.778372 9.919216 11.115799 9.496810 10.454672 40 H 7.123290 9.274922 8.949844 9.027850 9.979265 41 H 4.916616 7.242893 6.675344 6.577032 7.518392 42 H 5.273350 6.493380 2.225708 3.351813 3.511001 43 H 4.671549 6.974384 3.801276 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631977 6.149759 0.000000 10 N 15.705918 14.236573 13.662391 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436851 12 C 1.320452 2.198062 1.340252 7.204707 14.605951 13 C 3.609113 2.433019 1.453472 4.887420 12.313882 14 C 4.484045 2.893494 2.443257 3.775368 11.367909 15 C 4.974072 3.807950 3.319597 3.611048 10.982747 16 C 5.599183 4.308722 4.240188 4.037005 11.148534 17 C 6.198077 5.269855 5.174630 4.841694 11.403521 18 C 6.475142 5.939010 5.545599 5.117052 11.271968 19 C 5.720279 5.424992 4.768229 5.065553 11.466672 20 C 4.817862 4.332869 3.561521 4.532441 11.479142 21 C 5.799714 4.359280 3.772980 2.408598 9.944046 22 C 7.094274 5.403924 5.045812 1.298885 8.870303 23 C 9.187034 7.245254 7.168322 2.302650 7.767993 24 C 9.313551 7.569923 7.251207 1.377489 6.861097 25 C 10.645628 8.982817 8.577723 2.458129 5.386656 26 C 11.820881 10.043161 9.749494 3.742776 4.826613 27 C 13.056425 11.343071 10.980754 4.877946 3.505863 28 C 13.239023 11.693825 11.180689 5.071967 2.591308 29 C 12.209179 10.805589 10.182851 4.218837 3.507075 30 C 10.881578 9.433933 8.844795 2.834657 4.828398 31 C 14.598764 13.098548 12.548491 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203907 33 H 2.148074 3.227087 2.129524 7.349038 14.523702 34 H 5.898960 4.286036 4.496369 4.125111 11.235823 35 H 7.515008 7.022002 6.627652 5.553710 11.027527 36 H 6.057246 4.903719 4.051111 2.561363 9.696424 37 H 10.039071 8.014596 8.054805 3.345516 7.736193 38 H 11.859222 9.957862 9.806431 4.102643 5.627230 39 H 13.964178 12.180575 11.887444 5.843176 3.487070 40 H 12.529889 11.279832 10.551556 4.847627 3.489266 41 H 10.106941 8.806857 8.110573 2.454880 5.645765 42 H 3.933512 3.308623 2.067830 4.952376 12.116601 43 H 4.151385 2.776222 2.082902 5.064236 12.354655 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612092 1.516165 0.000000 15 C 4.733862 4.148413 2.692118 1.562800 0.000000 16 C 5.135424 5.062744 3.899769 2.590203 1.481175 17 C 5.873288 5.756849 4.988721 3.820901 2.452508 18 C 6.446922 5.898196 5.303716 4.366318 2.817749 19 C 5.908797 4.980178 4.497921 3.874426 2.430282 20 C 4.962117 3.929154 3.172672 2.669600 1.471204 21 C 5.507346 4.805587 2.594816 1.469419 1.578237 22 C 6.626135 6.180049 3.870023 2.618386 2.688000 23 C 8.501442 8.398475 6.064268 4.790681 4.901800 24 C 8.810887 8.385425 6.021029 4.834207 4.745738 25 C 10.214051 9.657928 7.295295 6.185321 5.980033 26 C 11.294250 10.884061 8.492236 7.339921 7.191235 27 C 12.587410 12.074359 9.688756 8.585265 8.365412 28 C 12.907222 12.178747 9.850812 8.844020 8.517342 29 C 11.982255 11.103932 8.846915 7.919599 7.529561 30 C 10.617995 9.801002 7.521649 6.551894 6.203108 31 C 14.304297 13.514317 11.206639 10.236486 9.873601 32 H 1.080538 3.135850 4.464263 4.895188 5.516716 33 H 3.149724 1.079865 2.881252 4.052967 4.429368 34 H 5.197873 5.478174 4.174151 2.767360 2.220290 35 H 7.509681 6.948079 6.340769 5.367477 3.807617 36 H 5.982677 4.912565 2.752880 2.177942 2.208630 37 H 9.265396 9.315594 7.003098 5.730339 5.880439 38 H 11.218142 11.004179 8.611622 7.405229 7.360618 39 H 13.435033 13.015379 10.612754 9.482978 9.299257 40 H 12.413951 11.378539 9.215833 8.391893 7.930324 41 H 9.946793 8.985472 6.791014 5.916737 5.504198 42 H 4.147588 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349249 1.330643 0.000000 21 C 2.640146 3.737816 4.070467 3.646718 2.647995 22 C 3.122319 4.173990 4.696521 4.618986 3.883264 23 C 4.786218 5.660618 6.399998 6.679889 6.159914 24 C 4.871937 5.629615 6.067490 6.226500 5.782657 25 C 6.121206 6.705852 6.956731 7.135475 6.839540 26 C 7.173908 7.732705 8.093670 8.394719 8.132306 27 C 8.379959 8.837843 9.065719 9.362258 9.189591 28 C 8.675973 9.047744 9.053095 9.244788 9.144795 29 C 7.835437 8.194248 8.057901 8.123210 8.022535 30 C 6.531699 6.990719 6.951139 6.992564 6.791876 31 C 10.036757 10.337352 10.259270 10.453186 10.421460 32 H 5.687593 6.360050 7.060139 6.670659 5.822028 33 H 5.510843 6.108047 5.998489 4.906511 3.911567 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324191 36 H 3.479321 4.391350 4.388035 3.711107 2.720457 37 H 5.619649 6.443304 7.270281 7.651883 7.172027 38 H 7.210899 7.831799 8.375098 8.754588 8.441089 39 H 9.229901 9.681200 9.979951 10.342339 10.178118 40 H 8.337542 8.617575 8.304181 8.276470 8.242120 41 H 5.999758 6.446748 6.263953 6.158090 5.942469 42 H 4.300112 5.231668 5.249866 4.237857 2.939468 43 H 4.683446 5.875085 6.284205 5.526972 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863223 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445946 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346271 9.049094 9.481729 10.915901 33 H 5.014362 6.460996 8.788462 8.612000 9.788732 34 H 2.959981 3.087627 4.335746 4.719736 6.058477 35 H 4.902219 5.340557 6.806814 6.389172 7.097550 36 H 1.084787 2.123879 4.473734 3.903873 4.933689 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307093 4.853332 2.725981 2.737201 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929261 6.142960 5.894765 4.629056 3.402270 41 H 4.453728 3.723104 4.037299 2.672252 2.142747 42 H 2.761017 4.149893 6.478415 6.206921 7.348792 43 H 3.054080 4.067476 6.032200 6.075733 7.344319 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929674 13.252098 13.650150 12.783013 11.407888 33 H 11.075733 12.195941 12.177831 11.026709 9.779176 34 H 6.969134 8.247120 8.713332 8.012011 6.689516 35 H 8.171670 9.030396 8.948783 7.984044 7.003190 36 H 6.264242 7.322203 7.297146 6.197589 4.909190 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628208 9.735040 9.742256 8.635614 7.371100 43 H 8.468407 9.671503 9.894853 8.959004 7.647914 31 32 33 34 35 31 C 0.000000 32 H 15.061727 0.000000 33 H 13.464790 4.164852 0.000000 34 H 10.104874 5.615488 6.075246 0.000000 35 H 10.069615 8.092433 6.992957 4.187331 0.000000 36 H 8.611047 6.910828 4.891508 3.968928 5.151655 37 H 6.630388 9.733330 9.761092 5.043108 7.621778 38 H 4.579740 11.774683 11.296360 6.846449 8.506049 39 H 2.672691 14.056939 13.177972 9.017522 9.920859 40 H 2.673502 13.263411 11.200788 8.632976 8.173974 41 H 4.595033 10.788724 8.889323 6.303614 6.364830 42 H 11.044061 5.197641 2.576501 4.785608 6.232284 43 H 11.248749 4.794997 3.549550 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628206 2.245096 0.000000 39 H 8.326085 4.696558 2.451927 0.000000 40 H 6.506382 6.336501 4.950084 4.296197 0.000000 41 H 4.090036 4.788002 4.288778 4.949116 2.476871 42 H 2.499592 7.481375 8.878828 10.711906 8.882116 43 H 3.188510 6.905882 8.532981 10.555666 9.373388 41 42 43 41 H 0.000000 42 H 6.532833 0.000000 43 H 6.992996 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193398 0.0637136 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8034842580 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000024 -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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3012. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1774 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3012. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2514 1745. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001076 0.000000235 -0.000000436 2 9 0.000000559 0.000001930 -0.000000412 3 9 0.000001211 -0.000000321 0.000000634 4 8 -0.000000589 -0.000000124 -0.000000044 5 1 -0.000000544 -0.000000131 -0.000000231 6 7 0.000000749 -0.000000500 0.000000385 7 7 -0.000000137 -0.000000389 0.000000151 8 7 0.000000332 -0.000000735 0.000000209 9 7 -0.000000154 -0.000000195 0.000000040 10 7 -0.000000303 -0.000000252 -0.000000169 11 6 0.000000260 -0.000000115 0.000000120 12 6 0.000000693 -0.000000735 0.000000466 13 6 0.000000131 -0.000000803 0.000000335 14 6 -0.000000005 -0.000000347 0.000000103 15 6 0.000000478 0.000000315 0.000000063 16 6 0.000000232 0.000000820 -0.000000167 17 6 0.000000766 0.000001355 -0.000000142 18 6 0.000001288 0.000001226 -0.000000004 19 6 0.000001488 0.000000703 0.000000411 20 6 0.000001332 0.000000177 0.000000303 21 6 0.000000059 -0.000000270 0.000000176 22 6 -0.000000327 -0.000000174 -0.000000157 23 6 -0.000001216 0.000000155 -0.000000421 24 6 -0.000000712 0.000000019 -0.000000261 25 6 -0.000000654 -0.000000043 -0.000000213 26 6 -0.000001093 0.000000115 -0.000000443 27 6 -0.000001038 -0.000000121 -0.000000464 28 6 -0.000000461 -0.000000144 -0.000000208 29 6 0.000000050 -0.000000204 -0.000000069 30 6 -0.000000105 -0.000000251 -0.000000008 31 6 -0.000000534 0.000000023 0.000000255 32 1 -0.000000055 -0.000000027 -0.000000004 33 1 0.000001172 -0.000000969 0.000000684 34 1 -0.000000189 0.000000936 -0.000000371 35 1 0.000001542 0.000001585 0.000000035 36 1 0.000000365 -0.000000610 0.000000332 37 1 -0.000001599 0.000000328 -0.000000670 38 1 -0.000001511 0.000000269 -0.000000599 39 1 -0.000001386 0.000000181 -0.000000503 40 1 0.000000386 -0.000000381 0.000000286 41 1 0.000000232 -0.000000345 0.000000209 42 1 0.000000595 -0.000000999 0.000000493 43 1 -0.000000235 -0.000001188 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000069 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 104 106 198 DE= -6.59D-11 DEPred=-4.15D-12 R= 1.59D+01 Trust test= 1.59D+01 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00093 0.00250 0.00353 0.00447 0.00774 Eigenvalues --- 0.01131 0.01323 0.01562 0.01652 0.01832 Eigenvalues --- 0.01898 0.02000 0.02024 0.02054 0.02093 Eigenvalues --- 0.02121 0.02168 0.02173 0.02203 0.02218 Eigenvalues --- 0.02234 0.02261 0.02273 0.02332 0.02397 Eigenvalues --- 0.02489 0.02536 0.02596 0.02610 0.02743 Eigenvalues --- 0.03466 0.03566 0.03914 0.04933 0.05494 Eigenvalues --- 0.05786 0.05960 0.06514 0.06744 0.07530 Eigenvalues --- 0.07981 0.08594 0.09222 0.10206 0.11970 Eigenvalues --- 0.13103 0.13499 0.15272 0.15720 0.15871 Eigenvalues --- 0.15908 0.15975 0.16000 0.16026 0.16097 Eigenvalues --- 0.16392 0.17776 0.19618 0.20652 0.21053 Eigenvalues --- 0.22004 0.22276 0.22471 0.22963 0.23539 Eigenvalues --- 0.24034 0.24159 0.24414 0.24908 0.24987 Eigenvalues --- 0.25268 0.25897 0.26090 0.27140 0.28579 Eigenvalues --- 0.28857 0.29780 0.31035 0.31742 0.32474 Eigenvalues --- 0.33184 0.33404 0.34395 0.34755 0.35055 Eigenvalues --- 0.35181 0.35299 0.35375 0.35470 0.35476 Eigenvalues --- 0.35519 0.35606 0.35681 0.35887 0.35977 Eigenvalues --- 0.36066 0.36296 0.36411 0.39854 0.42312 Eigenvalues --- 0.42614 0.42785 0.44766 0.46288 0.46311 Eigenvalues --- 0.46966 0.48296 0.48706 0.49108 0.49849 Eigenvalues --- 0.50974 0.51699 0.51857 0.53452 0.54916 Eigenvalues --- 0.55653 0.56345 0.59330 0.59877 0.60901 Eigenvalues --- 0.64912 0.68294 1.21090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-8.97525010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.31242931D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74667 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28107 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 -0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 0.00000 0.00000 -0.00000 -0.00000 2.00471 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A26 2.03505 0.00000 0.00000 0.00000 0.00000 2.03506 A27 2.15078 -0.00000 0.00000 -0.00000 -0.00000 2.15078 A28 1.94326 -0.00000 0.00000 -0.00000 -0.00000 1.94326 A29 2.08160 0.00000 0.00000 0.00000 0.00000 2.08161 A30 2.10304 -0.00000 0.00000 -0.00001 -0.00001 2.10304 A31 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A32 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A33 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A34 2.10896 -0.00000 0.00000 -0.00000 -0.00000 2.10896 A35 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A36 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A37 2.02556 -0.00000 0.00000 -0.00000 -0.00000 2.02556 A38 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 A39 2.17560 0.00000 0.00000 0.00000 0.00000 2.17560 A40 2.14205 -0.00000 0.00000 0.00000 0.00000 2.14205 A41 2.05648 -0.00000 0.00000 0.00000 0.00000 2.05648 A42 2.11906 0.00000 0.00000 0.00000 0.00000 2.11906 A43 2.09840 0.00000 0.00000 -0.00000 -0.00000 2.09840 A44 2.18862 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2.10098 A63 2.07323 -0.00000 0.00000 0.00000 0.00000 2.07323 A64 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A66 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A67 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 0.00000 0.00000 0.00000 0.00000 2.09607 A70 2.09108 -0.00000 0.00000 0.00000 0.00000 2.09108 A71 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A72 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A73 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A74 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A75 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A76 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14121 A77 3.14197 0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.01023 -0.00000 0.00000 0.00000 0.00000 0.01023 D2 3.12739 -0.00000 0.00000 -0.00000 -0.00000 3.12738 D3 -0.00897 0.00000 0.00000 -0.00000 -0.00000 -0.00897 D4 3.13821 0.00000 0.00000 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2.45232 -0.00000 0.00000 -0.00000 -0.00000 2.45231 D42 -0.07057 -0.00000 0.00000 -0.00001 -0.00001 -0.07057 D43 0.09847 0.00000 0.00000 0.00001 0.00001 0.09847 D44 2.66864 -0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35732 0.00000 0.00000 0.00001 0.00001 -2.35731 D46 0.21285 -0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86659 0.00000 0.00000 -0.00000 -0.00000 -2.86660 D48 0.28901 0.00000 0.00000 -0.00001 -0.00001 0.28900 D49 -0.27285 0.00000 0.00000 -0.00000 -0.00000 -0.27285 D50 2.88276 -0.00000 0.00000 -0.00001 -0.00001 2.88275 D51 2.30172 0.00000 0.00000 -0.00001 -0.00001 2.30172 D52 -0.82586 -0.00000 0.00000 -0.00001 -0.00001 -0.82587 D53 0.05896 -0.00000 0.00000 0.00001 0.00001 0.05897 D54 3.05693 -0.00000 0.00000 0.00001 0.00001 3.05694 D55 -2.49214 -0.00000 0.00000 0.00001 0.00001 -2.49213 D56 0.50583 -0.00000 0.00000 0.00001 0.00001 0.50583 D57 1.22439 -0.00000 0.00000 0.00001 0.00001 1.22439 D58 -2.06083 -0.00000 0.00000 0.00001 0.00001 -2.06082 D59 -0.20589 0.00000 0.00000 0.00001 0.00001 -0.20588 D60 -2.56108 -0.00000 0.00000 0.00000 0.00000 -2.56107 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02055 0.00000 0.00000 0.00000 0.00000 -0.02055 D66 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 D67 -2.83982 -0.00000 0.00000 -0.00000 -0.00000 -2.83982 D68 0.48939 0.00000 0.00000 0.00000 0.00000 0.48939 D69 0.49329 -0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46068 -0.00000 0.00000 0.00000 0.00000 -2.46068 D71 -0.26551 0.00000 0.00000 0.00001 0.00001 -0.26550 D72 2.67514 0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74838 -0.00000 0.00000 -0.00001 -0.00001 2.74837 D74 -0.24435 -0.00000 0.00000 -0.00001 -0.00001 -0.24436 D75 -0.10656 -0.00000 0.00000 -0.00003 -0.00003 -0.10659 D76 3.00919 -0.00000 0.00000 -0.00003 -0.00003 3.00915 D77 1.22916 -0.00000 0.00000 -0.00003 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3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14155 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13993 -0.00000 0.00000 -0.00001 -0.00001 3.13992 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14108 D104 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.358484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704740 5.287725 7.303565 2 9 0 -1.133230 7.891038 3.766102 3 9 0 3.822623 9.715653 3.919590 4 8 0 3.136730 5.682794 4.877084 5 1 0 3.383816 5.429989 3.961535 6 7 0 5.344276 7.383642 0.976056 7 7 0 4.519320 5.987241 2.532662 8 7 0 5.005892 7.108903 3.116854 9 7 0 2.010121 7.549704 8.469476 10 7 0 -0.422596 9.362510 15.450285 11 6 0 4.742460 6.202920 1.250436 12 6 0 5.487738 7.927034 2.170936 13 6 0 4.928915 7.269533 4.559371 14 6 0 3.522440 6.995622 5.054908 15 6 0 2.376016 8.048022 4.911725 16 6 0 1.037587 7.525855 4.551403 17 6 0 0.081582 8.356642 4.102330 18 6 0 0.274828 9.788530 4.207904 19 6 0 1.550928 10.216020 4.186964 20 6 0 2.585982 9.400626 4.372449 21 6 0 3.025122 7.624232 6.286459 22 6 0 2.275278 6.935007 7.356398 23 6 0 1.066933 5.490206 8.883072 24 6 0 1.322272 6.746503 9.352203 25 6 0 0.939910 7.292733 10.667433 26 6 0 0.257287 6.517331 11.611155 27 6 0 -0.095325 7.044491 12.840541 28 6 0 0.233015 8.368257 13.148869 29 6 0 0.915085 9.152666 12.215140 30 6 0 1.262716 8.615161 10.987704 31 6 0 -0.129857 8.918730 14.422298 32 1 0 4.461229 5.483667 0.494693 33 1 0 5.921520 8.890461 2.393978 34 1 0 0.833406 6.470161 4.665950 35 1 0 -0.580675 10.406789 4.473357 36 1 0 3.628609 8.430180 6.690209 37 1 0 0.550424 4.677681 9.371280 38 1 0 -0.003926 5.489037 11.389909 39 1 0 -0.623938 6.435960 13.564966 40 1 0 1.169315 10.178752 12.454529 41 1 0 1.790873 9.216288 10.258574 42 1 0 5.264837 8.271413 4.807249 43 1 0 5.590719 6.540288 5.033398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229242 0.000000 3 F 5.961817 5.283300 0.000000 4 O 2.845081 4.933882 4.201332 0.000000 5 H 3.742820 5.147685 4.308273 0.981424 0.000000 6 N 7.594502 7.071061 4.051925 4.794180 4.071025 7 N 5.583251 6.090742 4.038565 2.738714 1.908291 8 N 5.634079 6.222707 2.973156 2.936999 2.482613 9 N 2.563036 5.667353 5.355180 4.202366 5.167375 10 N 9.354062 11.797896 12.292416 11.747411 12.725756 11 C 6.834157 6.610753 4.506637 4.000185 3.129440 12 C 6.900790 6.810512 3.004922 4.229313 3.723971 13 C 4.674769 6.145336 2.759838 2.414665 2.475613 14 C 3.358184 4.913050 2.962706 1.379822 1.914651 15 C 3.713590 3.694848 2.420329 2.484792 2.961860 16 C 3.609532 2.337200 3.598726 2.812355 3.200841 17 C 4.722373 1.343728 3.984431 4.133236 4.414733 18 C 5.646682 2.403808 3.560237 5.049293 5.359420 19 C 5.833092 3.575943 2.341465 4.851925 5.129950 20 C 5.126791 4.059440 1.354106 3.792130 4.070792 21 C 2.870049 4.869834 3.257624 2.401661 3.216930 22 C 1.744089 5.042038 4.683792 2.908115 3.875439 23 C 1.715412 6.065319 7.077031 4.513213 5.439954 24 C 2.543862 6.208380 6.676892 4.944737 5.919668 25 C 3.990066 7.230785 7.727480 6.398910 7.376419 26 C 4.707694 8.084891 9.060963 7.371252 8.335117 27 C 6.081494 9.172750 10.102910 8.701554 9.672011 28 C 6.769286 9.493718 9.994015 9.168734 10.147318 29 C 6.299595 8.784847 8.808341 8.415627 9.384825 30 C 4.983984 7.643065 7.597528 7.032096 8.000714 31 C 8.199165 10.752554 11.250069 10.594951 11.573452 32 H 7.348290 6.913431 5.481554 4.582500 3.630798 33 H 7.407091 7.256106 2.722830 4.920366 4.568593 34 H 3.019005 2.587717 4.475007 2.443323 2.843017 35 H 6.279970 2.671054 4.491476 6.024800 6.383391 36 H 3.735305 5.613928 3.060459 3.328287 4.062848 37 H 2.445413 6.676704 8.112297 5.281764 6.153001 38 H 4.433765 8.072631 9.397469 7.233129 8.164620 39 H 6.778372 9.919393 11.115824 9.496798 10.454662 40 H 7.123290 9.274919 8.949843 9.027847 9.979264 41 H 4.916616 7.242849 6.675335 6.577032 7.518393 42 H 5.273356 6.493377 2.225702 3.351815 3.511006 43 H 4.671553 6.974386 3.801272 2.604187 2.692968 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355049 0.000000 9 N 8.203384 6.631977 6.149757 0.000000 10 N 15.705923 14.236570 13.662384 7.611575 0.000000 11 C 1.353356 1.319248 2.091344 7.835435 15.436856 12 C 1.320452 2.198062 1.340252 7.204707 14.605949 13 C 3.609113 2.433021 1.453473 4.887410 12.313863 14 C 4.484048 2.893497 2.443259 3.775366 11.367907 15 C 4.974079 3.807953 3.319601 3.611065 10.982775 16 C 5.599188 4.308725 4.240191 4.037039 11.148590 17 C 6.198086 5.269861 5.174635 4.841733 11.403598 18 C 6.475156 5.939019 5.545607 5.117086 11.272045 19 C 5.720296 5.425002 4.768238 5.065571 11.466720 20 C 4.817873 4.332875 3.561527 4.532456 11.479174 21 C 5.799719 4.359284 3.772984 2.408598 9.944047 22 C 7.094278 5.403925 5.045812 1.298885 8.870304 23 C 9.187038 7.245255 7.168322 2.302650 7.767993 24 C 9.313555 7.569922 7.251204 1.377489 6.861097 25 C 10.645632 8.982815 8.577717 2.458129 5.386657 26 C 11.820883 10.043154 9.749480 3.742775 4.826614 27 C 13.056428 11.343064 10.980740 4.877946 3.505863 28 C 13.239027 11.693823 11.180682 5.071967 2.591308 29 C 12.209185 10.805591 10.182852 4.218837 3.507077 30 C 10.881584 9.433936 8.844798 2.834658 4.828399 31 C 14.598769 13.098546 12.548484 6.472236 1.157321 32 H 2.149741 2.100067 3.132695 8.594975 16.203916 33 H 2.148073 3.227087 2.129525 7.349037 14.523697 34 H 5.898959 4.286034 4.496368 4.125151 11.235884 35 H 7.515023 7.022011 6.627660 5.553748 11.027622 36 H 6.057252 4.903724 4.051117 2.561353 9.696413 37 H 10.039076 8.014598 8.054805 3.345517 7.736193 38 H 11.859221 9.957850 9.806410 4.102641 5.627231 39 H 13.964180 12.180565 11.887425 5.843176 3.487071 40 H 12.529896 11.279838 10.551562 4.847628 3.489267 41 H 10.106949 8.806866 8.110585 2.454882 5.645767 42 H 3.933508 3.308623 2.067829 4.952368 12.116584 43 H 4.151385 2.776227 2.082903 5.064212 12.354612 11 12 13 14 15 11 C 0.000000 12 C 2.091728 0.000000 13 C 3.481592 2.539530 0.000000 14 C 4.073185 3.612094 1.516165 0.000000 15 C 4.733867 4.148418 2.692117 1.562798 0.000000 16 C 5.135429 5.062747 3.899769 2.590205 1.481176 17 C 5.873296 5.756854 4.988721 3.820902 2.452508 18 C 6.446934 5.898207 5.303716 4.366319 2.817751 19 C 5.908812 4.980191 4.497919 3.874423 2.430281 20 C 4.962126 3.929163 3.172670 2.669597 1.471204 21 C 5.507351 4.805590 2.594816 1.469420 1.578237 22 C 6.626139 6.180051 3.870020 2.618385 2.688006 23 C 8.501447 8.398477 6.064264 4.790681 4.901808 24 C 8.810891 8.385425 6.021019 4.834205 4.745753 25 C 10.214055 9.657926 7.295280 6.185318 5.980053 26 C 11.294252 10.884053 8.492206 7.339915 7.191272 27 C 12.587413 12.074351 9.688726 8.585260 8.365449 28 C 12.907226 12.178744 9.850794 8.844017 8.517367 29 C 11.982259 11.103934 8.846910 7.919599 7.529570 30 C 10.618000 9.801006 7.521648 6.551894 6.203112 31 C 14.304302 13.514315 11.206621 10.236484 9.873628 32 H 1.080538 3.135849 4.464264 4.895191 5.516720 33 H 3.149722 1.079865 2.881251 4.052969 4.429374 34 H 5.197871 5.478173 4.174152 2.767363 2.220291 35 H 7.509694 6.948090 6.340769 5.367477 3.807619 36 H 5.982682 4.912570 2.752883 2.177943 2.208629 37 H 9.265400 9.315596 7.003096 5.730340 5.880444 38 H 11.218143 11.004166 8.611581 7.405220 7.360666 39 H 13.435036 13.015368 10.612716 9.482971 9.299303 40 H 12.413957 11.378546 9.215838 8.391895 7.930324 41 H 9.946799 8.985482 6.791029 5.916741 5.504184 42 H 4.147585 2.668038 1.085381 2.173690 2.899329 43 H 3.891550 3.182351 1.092924 2.117917 3.552800 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412363 1.448721 0.000000 19 C 2.762847 2.371377 1.345963 0.000000 20 C 2.438098 2.726699 2.349251 1.330643 0.000000 21 C 2.640151 3.737817 4.070466 3.646710 2.647991 22 C 3.122335 4.174004 4.696531 4.618987 3.883267 23 C 4.786239 5.660642 6.400017 6.679895 6.159920 24 C 4.871973 5.629656 6.067526 6.226518 5.782671 25 C 6.121251 6.705909 6.956784 7.135504 6.839560 26 C 7.173987 7.732813 8.093773 8.394785 8.132347 27 C 8.380037 8.837951 9.065825 9.362326 9.189634 28 C 8.676025 9.047814 9.053164 9.244829 9.144823 29 C 7.835457 8.194271 8.057920 8.123215 8.022542 30 C 6.531710 6.990729 6.951144 6.992559 6.791876 31 C 10.036812 10.337427 10.259345 10.453232 10.421491 32 H 5.687596 6.360058 7.060152 6.670674 5.822037 33 H 5.510848 6.108053 5.998500 4.906525 3.911577 34 H 1.081342 2.107539 3.396084 3.843921 3.427140 35 H 3.305245 2.186172 1.088390 2.159199 3.324193 36 H 3.479324 4.391347 4.388029 3.711094 2.720450 37 H 5.619665 6.443323 7.270294 7.651885 7.172030 38 H 7.211002 7.831940 8.375234 8.754676 8.441143 39 H 9.229997 9.681335 9.980085 10.342428 10.178172 40 H 8.337543 8.617568 8.304167 8.276451 8.242114 41 H 5.999734 6.446706 6.263902 6.158043 5.942445 42 H 4.300112 5.231665 5.249862 4.237850 2.939462 43 H 4.683447 5.875085 6.284204 5.526968 4.200813 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102337 4.727547 3.025384 2.507903 1.399226 27 C 7.282121 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306962 5.213024 4.269806 2.795349 29 C 6.475926 5.511398 4.953720 3.761892 2.419786 30 C 5.117589 4.127297 3.772684 2.484007 1.398425 31 C 8.821649 7.723133 6.623451 5.703781 4.229336 32 H 6.339478 7.346275 9.049099 9.481734 10.915908 33 H 5.014367 6.460998 8.788464 8.611999 9.788730 34 H 2.959991 3.087650 4.335777 4.719779 6.058528 35 H 4.902217 5.340567 6.806834 6.389212 7.097612 36 H 1.084787 2.123877 4.473732 3.903866 4.933679 37 H 4.931776 3.482872 1.079503 2.208198 2.944521 38 H 6.307090 4.853330 2.725981 2.737201 2.160120 39 H 8.228261 6.870285 5.066915 4.650972 3.402261 40 H 6.929262 6.142962 5.894765 4.629056 3.402271 41 H 4.453730 3.723106 4.037299 2.672253 2.142747 42 H 2.761020 4.149892 6.478414 6.206914 7.348780 43 H 3.054077 4.067466 6.032189 6.075709 7.344287 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406633 1.384326 0.000000 31 C 3.717408 2.452737 1.433987 2.453198 3.718582 32 H 11.929682 13.252107 13.650158 12.783019 11.407893 33 H 11.075723 12.195931 12.177827 11.026712 9.779181 34 H 6.969218 8.247202 8.713389 8.012039 6.689536 35 H 8.171794 9.030525 8.948867 7.984067 7.003194 36 H 6.264225 7.322186 7.297135 6.197585 4.909188 37 H 2.913293 4.249065 5.290678 5.314697 4.315545 38 H 1.083776 2.128879 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401634 3.866608 40 H 3.866404 3.401752 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628181 9.735013 9.742240 8.635612 7.371103 43 H 8.468348 9.671443 9.894814 8.958990 7.647906 31 32 33 34 35 31 C 0.000000 32 H 15.061737 0.000000 33 H 13.464786 4.164850 0.000000 34 H 10.104934 5.615484 6.075246 0.000000 35 H 10.069706 8.092446 6.992968 4.187333 0.000000 36 H 8.611037 6.910833 4.891514 3.968936 5.151649 37 H 6.630389 9.733336 9.761094 5.043133 7.621792 38 H 4.579742 11.774692 11.296344 6.846558 8.506210 39 H 2.672692 14.056949 13.177958 9.017621 9.921023 40 H 2.673503 13.263416 11.200796 8.632985 8.173957 41 H 4.595034 10.788727 8.889336 6.303602 6.364768 42 H 11.044045 5.197639 2.576496 4.785609 6.232281 43 H 11.248708 4.795001 3.549547 4.771998 7.304079 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628183 2.245098 0.000000 39 H 8.326064 4.696559 2.451928 0.000000 40 H 6.506383 6.336500 4.950085 4.296198 0.000000 41 H 4.090045 4.788001 4.288779 4.949117 2.476871 42 H 2.499598 7.481376 8.878789 10.711870 8.882125 43 H 3.188509 6.905875 8.532902 10.555591 9.373390 41 42 43 41 H 0.000000 42 H 6.532853 0.000000 43 H 6.993017 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193377 0.0637135 0.0615752 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8017445213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000101 0.000067 -0.000046 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1212 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2760 1238. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 5 cycles NFock= 5 Conv=0.18D-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 -0.000001186 -0.000000286 -0.000000382 2 9 0.000000779 0.000001950 -0.000000308 3 9 0.000001497 -0.000000098 0.000000363 4 8 -0.000000223 -0.000000109 -0.000000932 5 1 -0.000000623 0.000000327 0.000000338 6 7 0.000000660 -0.000000289 0.000000457 7 7 -0.000000042 -0.000000277 -0.000000139 8 7 0.000000108 -0.000000230 0.000000763 9 7 -0.000000408 -0.000000053 -0.000000250 10 7 -0.000000655 0.000000322 0.000001067 11 6 -0.000000217 -0.000000957 0.000000172 12 6 0.000000998 -0.000000693 0.000000524 13 6 0.000000427 -0.000001050 0.000000131 14 6 0.000000048 -0.000000426 0.000000210 15 6 0.000000120 0.000000356 0.000000118 16 6 0.000000686 0.000000981 -0.000000030 17 6 0.000000151 0.000001280 -0.000000523 18 6 0.000001375 0.000000988 0.000000502 19 6 0.000001847 0.000001035 -0.000000160 20 6 0.000000568 0.000000001 0.000000651 21 6 0.000000398 -0.000000399 -0.000000003 22 6 -0.000000559 0.000000142 0.000000146 23 6 -0.000001124 0.000000339 -0.000000774 24 6 -0.000000582 -0.000000169 -0.000000065 25 6 -0.000000604 -0.000000030 -0.000000186 26 6 -0.000001094 0.000000113 -0.000000519 27 6 -0.000001046 0.000000447 -0.000000093 28 6 -0.000000528 -0.000000042 0.000000070 29 6 -0.000000153 -0.000000273 0.000000399 30 6 -0.000000137 -0.000000249 0.000000141 31 6 -0.000000009 -0.000000953 -0.000001907 32 1 -0.000000020 -0.000000065 -0.000000057 33 1 0.000001142 -0.000000880 0.000000825 34 1 -0.000000182 0.000000832 -0.000000258 35 1 0.000001553 0.000001569 0.000000080 36 1 0.000000538 -0.000000642 0.000000247 37 1 -0.000001597 0.000000351 -0.000000674 38 1 -0.000001538 0.000000270 -0.000000610 39 1 -0.000001374 0.000000236 -0.000000675 40 1 0.000000408 -0.000000548 0.000000226 41 1 0.000000307 -0.000000350 0.000000186 42 1 0.000000462 -0.000001223 0.000000669 43 1 -0.000000173 -0.000001248 0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001279 RMS 0.000000194 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 105 106 199 DE= 1.11D-10 DEPred=-3.36D-11 R=-3.32D+00 Trust test=-3.32D+00 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00260 0.00362 0.00451 0.00784 Eigenvalues --- 0.01127 0.01321 0.01562 0.01654 0.01832 Eigenvalues --- 0.01894 0.02000 0.02023 0.02051 0.02095 Eigenvalues --- 0.02121 0.02169 0.02174 0.02204 0.02221 Eigenvalues --- 0.02234 0.02264 0.02281 0.02330 0.02424 Eigenvalues --- 0.02490 0.02536 0.02596 0.02611 0.02767 Eigenvalues --- 0.03493 0.03787 0.03931 0.04916 0.05597 Eigenvalues --- 0.05791 0.05965 0.06557 0.06743 0.07548 Eigenvalues --- 0.08081 0.08595 0.09284 0.10232 0.11950 Eigenvalues --- 0.13100 0.13521 0.15273 0.15734 0.15870 Eigenvalues --- 0.15908 0.15977 0.16000 0.16026 0.16096 Eigenvalues --- 0.16399 0.17804 0.19648 0.20715 0.21368 Eigenvalues --- 0.22001 0.22295 0.22546 0.23122 0.23592 Eigenvalues --- 0.24057 0.24246 0.24417 0.24908 0.24988 Eigenvalues --- 0.25329 0.25897 0.26087 0.27134 0.28735 Eigenvalues --- 0.29066 0.30085 0.31052 0.31791 0.32492 Eigenvalues --- 0.33203 0.33734 0.34408 0.34756 0.35057 Eigenvalues --- 0.35176 0.35302 0.35379 0.35470 0.35495 Eigenvalues --- 0.35526 0.35606 0.35680 0.35888 0.36018 Eigenvalues --- 0.36078 0.36327 0.36474 0.40240 0.42379 Eigenvalues --- 0.42725 0.43011 0.44844 0.46296 0.46352 Eigenvalues --- 0.46993 0.48365 0.48706 0.49088 0.49842 Eigenvalues --- 0.51013 0.51723 0.51856 0.53704 0.54925 Eigenvalues --- 0.55929 0.58067 0.59802 0.60138 0.60535 Eigenvalues --- 0.64968 0.68292 1.22698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.36461996D-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= 2.00549186D-03 Quartic linear search produced a step of -0.89794. Iteration 1 RMS(Cart)= 0.00006177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 -0.00000 2.53271 R12 2.74667 -0.00000 -0.00000 0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 -0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 -0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 -0.00000 -0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 -0.00000 -0.00000 2.79901 R24 2.78017 0.00000 -0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 -0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 0.00000 -0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 -0.00000 0.00000 2.04995 R34 2.57971 0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00001 3.14124 D94 -0.00009 -0.00000 0.00000 0.00000 0.00001 -0.00008 D95 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D96 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D99 3.13992 0.00000 0.00001 0.00000 0.00001 3.13993 D100 -0.00105 0.00000 0.00000 0.00000 0.00001 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D103 3.14108 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14138 D108 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.127850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704787 5.287713 7.303583 2 9 0 -1.133233 7.890979 3.766118 3 9 0 3.822601 9.715662 3.919596 4 8 0 3.136755 5.682796 4.877087 5 1 0 3.383842 5.429995 3.961537 6 7 0 5.344247 7.383663 0.976046 7 7 0 4.519332 5.987249 2.532663 8 7 0 5.005888 7.108923 3.116848 9 7 0 2.010122 7.549709 8.469474 10 7 0 -0.422599 9.362517 15.450280 11 6 0 4.742456 6.202929 1.250434 12 6 0 5.487709 7.927060 2.170923 13 6 0 4.928920 7.269552 4.559365 14 6 0 3.522451 6.995627 5.054911 15 6 0 2.376013 8.048017 4.911731 16 6 0 1.037591 7.525830 4.551418 17 6 0 0.081574 8.356602 4.102338 18 6 0 0.274804 9.788492 4.207900 19 6 0 1.550898 10.216002 4.186953 20 6 0 2.585961 9.400621 4.372449 21 6 0 3.025133 7.624234 6.286462 22 6 0 2.275295 6.935007 7.356404 23 6 0 1.066970 5.490198 8.883085 24 6 0 1.322284 6.746503 9.352206 25 6 0 0.939911 7.292737 10.667431 26 6 0 0.257186 6.517371 11.611109 27 6 0 -0.095427 7.044532 12.840495 28 6 0 0.233012 8.368263 13.148865 29 6 0 0.915180 9.152638 12.215179 30 6 0 1.262812 8.615132 10.987743 31 6 0 -0.129862 8.918737 14.422293 32 1 0 4.461234 5.483669 0.494696 33 1 0 5.921474 8.890497 2.393959 34 1 0 0.833423 6.470136 4.665978 35 1 0 -0.580707 10.406742 4.473346 36 1 0 3.628616 8.430187 6.690207 37 1 0 0.550481 4.677665 9.371302 38 1 0 -0.004112 5.489106 11.389827 39 1 0 -0.624120 6.436029 13.564884 40 1 0 1.169485 10.178698 12.454600 41 1 0 1.791044 9.216232 10.258647 42 1 0 5.264834 8.271435 4.807242 43 1 0 5.590734 6.540313 5.033386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229245 0.000000 3 F 5.961815 5.283305 0.000000 4 O 2.845084 4.933874 4.201331 0.000000 5 H 3.742825 5.147679 4.308272 0.981423 0.000000 6 N 7.594498 7.071041 4.051927 4.794173 4.071015 7 N 5.583251 6.090738 4.038573 2.738711 1.908285 8 N 5.634077 6.222697 2.973156 2.936995 2.482606 9 N 2.563037 5.667336 5.355168 4.202370 5.167378 10 N 9.354062 11.797883 12.292400 11.747415 12.725758 11 C 6.834155 6.610741 4.506645 4.000178 3.129431 12 C 6.900787 6.810493 3.004918 4.229306 3.723962 13 C 4.674768 6.145332 2.759837 2.414663 2.475608 14 C 3.358184 4.913047 2.962705 1.379821 1.914649 15 C 3.713594 3.694847 2.420328 2.484793 2.961862 16 C 3.609534 2.337200 3.598728 2.812352 3.200841 17 C 4.722380 1.343728 3.984435 4.133231 4.414728 18 C 5.646691 2.403808 3.560238 5.049288 5.359414 19 C 5.833104 3.575946 2.341464 4.851925 5.129947 20 C 5.126795 4.059440 1.354107 3.792130 4.070790 21 C 2.870049 4.869834 3.257619 2.401661 3.216929 22 C 1.744089 5.042033 4.683786 2.908119 3.875442 23 C 1.715412 6.065310 7.077025 4.513217 5.439959 24 C 2.543862 6.208362 6.676881 4.944741 5.919673 25 C 3.990067 7.230763 7.727467 6.398915 7.376423 26 C 4.707695 8.084797 9.060939 7.371261 8.335125 27 C 6.081495 9.172667 10.102887 8.701562 9.672018 28 C 6.769286 9.493701 9.994000 9.168738 10.147322 29 C 6.299595 8.784896 8.808336 8.415628 9.384826 30 C 4.983984 7.643121 7.597526 7.032096 8.000715 31 C 8.199165 10.752539 11.250053 10.594954 11.573454 32 H 7.348289 6.913422 5.481565 4.582494 3.630791 33 H 7.407086 7.256083 2.722817 4.920359 4.568584 34 H 3.019000 2.587717 4.475010 2.443319 2.843021 35 H 6.279983 2.671052 4.491476 6.024798 6.383386 36 H 3.735304 5.613932 3.060451 3.328286 4.062844 37 H 2.445412 6.676703 8.112292 5.281767 6.153006 38 H 4.433767 8.072475 9.397439 7.233142 8.164632 39 H 6.778372 9.919269 11.115795 9.496808 10.454670 40 H 7.123290 9.275014 8.949845 9.027845 9.979262 41 H 4.916616 7.242970 6.675344 6.577028 7.518390 42 H 5.273353 6.493377 2.225701 3.351813 3.511001 43 H 4.671551 6.974382 3.801272 2.604185 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631979 6.149757 0.000000 10 N 15.705917 14.236570 13.662383 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204704 14.605944 13 C 3.609113 2.433019 1.453472 4.887415 12.313865 14 C 4.484044 2.893498 2.443258 3.775366 11.367906 15 C 4.974072 3.807958 3.319600 3.611056 10.982766 16 C 5.599177 4.308726 4.240187 4.037023 11.148577 17 C 6.198067 5.269858 5.174626 4.841720 11.403589 18 C 6.475132 5.939014 5.545597 5.117079 11.272042 19 C 5.720276 5.425000 4.768230 5.065569 11.466719 20 C 4.817864 4.332879 3.561525 4.532448 11.479164 21 C 5.799714 4.359284 3.772982 2.408598 9.944045 22 C 7.094274 5.403926 5.045812 1.298885 8.870303 23 C 9.187033 7.245255 7.168322 2.302650 7.767993 24 C 9.313550 7.569924 7.251205 1.377489 6.861097 25 C 10.645628 8.982817 8.577719 2.458129 5.386656 26 C 11.820881 10.043162 9.749491 3.742776 4.826613 27 C 13.056424 11.343070 10.980750 4.877946 3.505863 28 C 13.239021 11.693823 11.180682 5.071967 2.591308 29 C 12.209177 10.805587 10.182843 4.218836 3.507076 30 C 10.881577 9.433932 8.844788 2.834656 4.828398 31 C 14.598763 13.098546 12.548483 6.472234 1.157322 32 H 2.149741 2.100067 3.132695 8.594973 16.203913 33 H 2.148073 3.227087 2.129524 7.349032 14.523690 34 H 5.898955 4.286040 4.496367 4.125128 11.235863 35 H 7.514998 7.022006 6.627650 5.553744 11.027623 36 H 6.057247 4.903722 4.051112 2.561359 9.696415 37 H 10.039071 8.014597 8.054804 3.345516 7.736194 38 H 11.859221 9.957864 9.806431 4.102643 5.627230 39 H 13.964178 12.180575 11.887440 5.843176 3.487070 40 H 12.529887 11.279829 10.551546 4.847626 3.489266 41 H 10.106940 8.806856 8.110565 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116584 43 H 4.151386 2.776220 2.082902 5.064224 12.354622 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073184 3.612090 1.516165 0.000000 15 C 4.733867 4.148411 2.692119 1.562800 0.000000 16 C 5.135425 5.062736 3.899767 2.590203 1.481175 17 C 5.873285 5.756836 4.988718 3.820900 2.452507 18 C 6.446921 5.898185 5.303715 4.366319 2.817750 19 C 5.908802 4.980172 4.497921 3.874427 2.430283 20 C 4.962124 3.929152 3.172672 2.669600 1.471204 21 C 5.507348 4.805585 2.594816 1.469419 1.578237 22 C 6.626137 6.180047 3.870022 2.618385 2.688003 23 C 8.501444 8.398473 6.064265 4.790681 4.901804 24 C 8.810889 8.385422 6.021024 4.834206 4.745745 25 C 10.214052 9.657923 7.295286 6.185319 5.980043 26 C 11.294251 10.884057 8.492230 7.339920 7.191242 27 C 12.587411 12.074354 9.688746 8.585264 8.365422 28 C 12.907223 12.178740 9.850798 8.844017 8.517358 29 C 11.982256 11.103924 8.846898 7.919596 7.529579 30 C 10.617996 9.800996 7.521634 6.551890 6.203125 31 C 14.304298 13.514310 11.206624 10.236483 9.873618 32 H 1.080538 3.135850 4.464263 4.895191 5.516723 33 H 3.149723 1.079865 2.881252 4.052963 4.429361 34 H 5.197873 5.478167 4.174150 2.767360 2.220290 35 H 7.509679 6.948068 6.340769 5.367479 3.807619 36 H 5.982679 4.912564 2.752881 2.177941 2.208629 37 H 9.265397 9.315592 7.003095 5.730339 5.880443 38 H 11.218144 11.004177 8.611620 7.405229 7.360621 39 H 13.435035 13.015374 10.612746 9.482977 9.299267 40 H 12.413952 11.378530 9.215814 8.391889 7.930346 41 H 9.946794 8.985464 6.790997 5.916733 5.504218 42 H 4.147587 2.668041 1.085381 2.173689 2.899331 43 H 3.891546 3.182354 1.092924 2.117916 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762850 2.371379 1.345964 0.000000 20 C 2.438097 2.726699 2.349249 1.330643 0.000000 21 C 2.640149 3.737820 4.070472 3.646720 2.647993 22 C 3.122328 4.174002 4.696533 4.618993 3.883265 23 C 4.786231 5.660638 6.400017 6.679900 6.159917 24 C 4.871957 5.629644 6.067519 6.226517 5.782663 25 C 6.121233 6.705893 6.956774 7.135501 6.839550 26 C 7.173929 7.732739 8.093704 8.394739 8.132313 27 C 8.379987 8.837887 9.065764 9.362286 9.189603 28 C 8.676009 9.047802 9.053157 9.244827 9.144813 29 C 7.835478 8.194313 8.057971 8.123256 8.022556 30 C 6.531737 6.990778 6.951202 6.992605 6.791895 31 C 10.036798 10.337416 10.259339 10.453230 10.421481 32 H 5.687596 6.360050 7.060141 6.670667 5.822038 33 H 5.510831 6.108030 5.998472 4.906498 3.911559 34 H 1.081342 2.107539 3.396083 3.843923 3.427141 35 H 3.305244 2.186170 1.088390 2.159199 3.324192 36 H 3.479323 4.391353 4.388040 3.711108 2.720454 37 H 5.619662 6.443325 7.270300 7.651894 7.172030 38 H 7.210911 7.831818 8.375117 8.754598 8.441091 39 H 9.229926 9.681239 9.979991 10.342364 10.178128 40 H 8.337589 8.617649 8.304263 8.276525 8.242146 41 H 5.999801 6.446813 6.264024 6.158139 5.942492 42 H 4.300112 5.231666 5.249865 4.237856 2.939467 43 H 4.683445 5.875083 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282121 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339476 7.346274 9.049096 9.481732 10.915905 33 H 5.014359 6.460992 8.788459 8.611995 9.788725 34 H 2.959984 3.087635 4.335760 4.719756 6.058502 35 H 4.902226 5.340573 6.806838 6.389209 7.097605 36 H 1.084787 2.123878 4.473733 3.903870 4.933684 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307093 4.853332 2.725981 2.737202 2.160120 39 H 8.228262 6.870285 5.066915 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453727 3.723104 4.037300 2.672252 2.142747 42 H 2.761019 4.149892 6.478413 6.206917 7.348784 43 H 3.054079 4.067472 6.032194 6.075721 7.344301 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929677 13.252102 13.650155 12.783018 11.407892 33 H 11.075727 12.195933 12.177821 11.026697 9.779166 34 H 6.969155 8.247146 8.713366 8.012049 6.689551 35 H 8.171716 9.030456 8.948864 7.984136 7.003271 36 H 6.264238 7.322198 7.297138 6.197579 4.909180 37 H 2.913293 4.249066 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628203 9.735032 9.742242 8.635597 7.371086 43 H 8.468394 9.671485 9.894826 8.958973 7.647886 31 32 33 34 35 31 C 0.000000 32 H 15.061733 0.000000 33 H 13.464779 4.164851 0.000000 34 H 10.104912 5.615490 6.075236 0.000000 35 H 10.069705 8.092433 6.992940 4.187331 0.000000 36 H 8.611039 6.910831 4.891506 3.968930 5.151664 37 H 6.630389 9.733333 9.761088 5.043122 7.621803 38 H 4.579740 11.774686 11.296356 6.846461 8.506075 39 H 2.672691 14.056943 13.177965 9.017545 9.920913 40 H 2.673503 13.263417 11.200775 8.633018 8.174081 41 H 4.595033 10.788729 8.889312 6.303652 6.364921 42 H 11.044045 5.197641 2.576499 4.785608 6.232285 43 H 11.248719 4.794995 3.549554 4.771994 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544782 0.000000 38 H 6.628205 2.245096 0.000000 39 H 8.326080 4.696559 2.451927 0.000000 40 H 6.506370 6.336502 4.950084 4.296198 0.000000 41 H 4.090024 4.788003 4.288779 4.949116 2.476871 42 H 2.499594 7.481374 8.878827 10.711899 8.882096 43 H 3.188509 6.905876 8.532976 10.555650 9.373351 41 42 43 41 H 0.000000 42 H 6.532815 0.000000 43 H 6.992963 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193383 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8023720595 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000041 0.000031 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. B after Tr= 0.000088 -0.000062 0.000041 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3014. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3014. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2322 1539. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001068 0.000000160 -0.000000416 2 9 0.000000671 0.000001981 -0.000000394 3 9 0.000001483 -0.000000166 0.000000465 4 8 -0.000000523 -0.000000089 -0.000000294 5 1 -0.000000558 -0.000000109 -0.000000163 6 7 0.000000634 -0.000000500 0.000000510 7 7 -0.000000057 -0.000000266 0.000000039 8 7 0.000000200 -0.000000501 0.000000476 9 7 -0.000000131 -0.000000224 -0.000000104 10 7 -0.000000395 -0.000000162 -0.000000050 11 6 0.000000099 -0.000000415 -0.000000007 12 6 0.000000879 -0.000000765 0.000000532 13 6 0.000000295 -0.000000919 0.000000274 14 6 -0.000000047 -0.000000249 0.000000126 15 6 0.000000513 -0.000000050 0.000000172 16 6 0.000000325 0.000000873 -0.000000101 17 6 0.000000503 0.000001219 -0.000000179 18 6 0.000001446 0.000001429 0.000000160 19 6 0.000001384 0.000000500 0.000000316 20 6 0.000001003 0.000000374 0.000000249 21 6 0.000000062 -0.000000221 0.000000082 22 6 -0.000000278 -0.000000072 -0.000000094 23 6 -0.000001222 0.000000167 -0.000000511 24 6 -0.000000728 -0.000000043 -0.000000165 25 6 -0.000000638 -0.000000060 -0.000000205 26 6 -0.000001072 0.000000105 -0.000000373 27 6 -0.000001035 0.000000264 -0.000000349 28 6 -0.000000542 -0.000000064 -0.000000000 29 6 -0.000000070 -0.000000386 0.000000205 30 6 -0.000000125 -0.000000180 0.000000061 31 6 -0.000000335 -0.000000293 -0.000000396 32 1 -0.000000086 -0.000000024 -0.000000035 33 1 0.000001155 -0.000000912 0.000000721 34 1 -0.000000184 0.000000946 -0.000000347 35 1 0.000001576 0.000001541 0.000000069 36 1 0.000000369 -0.000000571 0.000000323 37 1 -0.000001635 0.000000334 -0.000000640 38 1 -0.000001552 0.000000259 -0.000000648 39 1 -0.000001437 0.000000219 -0.000000600 40 1 0.000000425 -0.000000456 0.000000262 41 1 0.000000319 -0.000000373 0.000000196 42 1 0.000000554 -0.000001074 0.000000533 43 1 -0.000000178 -0.000001226 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001981 RMS 0.000000638 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 0.000000079 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 104 106 200 DE= -6.87D-11 DEPred=-3.13D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00137 0.00265 0.00361 0.00451 0.00790 Eigenvalues --- 0.01126 0.01321 0.01561 0.01652 0.01832 Eigenvalues --- 0.01894 0.02000 0.02023 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02174 0.02204 0.02220 Eigenvalues --- 0.02234 0.02263 0.02281 0.02330 0.02425 Eigenvalues --- 0.02488 0.02537 0.02595 0.02611 0.02775 Eigenvalues --- 0.03454 0.03777 0.03922 0.04905 0.05622 Eigenvalues --- 0.05791 0.05965 0.06568 0.06744 0.07551 Eigenvalues --- 0.08079 0.08595 0.09284 0.10213 0.11952 Eigenvalues --- 0.13099 0.13548 0.15277 0.15737 0.15874 Eigenvalues --- 0.15908 0.15979 0.16000 0.16027 0.16096 Eigenvalues --- 0.16401 0.17789 0.19630 0.20694 0.21386 Eigenvalues --- 0.22002 0.22298 0.22572 0.23121 0.23580 Eigenvalues --- 0.24054 0.24234 0.24416 0.24909 0.24989 Eigenvalues --- 0.25304 0.25897 0.26094 0.27140 0.28794 Eigenvalues --- 0.29033 0.30020 0.31098 0.31774 0.32486 Eigenvalues --- 0.33192 0.33900 0.34426 0.34761 0.35056 Eigenvalues --- 0.35201 0.35301 0.35380 0.35470 0.35497 Eigenvalues --- 0.35525 0.35606 0.35680 0.35891 0.36015 Eigenvalues --- 0.36077 0.36320 0.36558 0.40434 0.42408 Eigenvalues --- 0.42737 0.43332 0.45156 0.46298 0.46417 Eigenvalues --- 0.47033 0.48425 0.48768 0.49108 0.49848 Eigenvalues --- 0.51027 0.51736 0.51846 0.53763 0.54929 Eigenvalues --- 0.55942 0.57937 0.59772 0.60229 0.61807 Eigenvalues --- 0.64943 0.68359 1.22835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.10806669D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37373129D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 -0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79901 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 -0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 -0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28106 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 -0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 -0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.18862 A45 2.02805 0.00000 0.00000 0.00000 0.00000 2.02805 A46 2.15008 -0.00000 0.00000 0.00000 0.00000 2.15008 A47 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 A48 1.93849 0.00000 0.00000 -0.00000 -0.00000 1.93849 A49 1.98904 -0.00000 0.00000 -0.00000 -0.00000 1.98904 A50 2.19543 0.00000 0.00000 0.00000 0.00000 2.19543 A51 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A52 1.93426 -0.00000 0.00000 -0.00000 -0.00000 1.93426 A53 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A54 2.24818 -0.00000 0.00000 0.00000 0.00000 2.24818 A55 1.99302 -0.00000 0.00000 0.00000 0.00000 1.99302 A56 2.07723 0.00000 0.00000 -0.00000 -0.00000 2.07723 A57 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A58 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A59 2.08830 0.00000 0.00000 -0.00000 -0.00000 2.08830 A60 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A61 2.10898 -0.00000 0.00000 -0.00000 -0.00000 2.10898 A62 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A63 2.07323 0.00000 0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A65 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A66 2.09291 -0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 -0.00000 0.00000 -0.00000 -0.00000 2.09607 A70 2.09108 0.00000 0.00000 0.00000 0.00000 2.09108 A71 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 -0.00000 0.00000 0.00000 0.00000 2.10863 A74 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A75 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A76 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A77 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.01023 0.00000 0.00000 0.00000 0.00000 0.01023 D2 3.12738 0.00000 0.00000 0.00001 0.00001 3.12740 D3 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D4 3.13821 -0.00000 0.00000 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2.45231 0.00000 0.00000 0.00000 0.00000 2.45231 D42 -0.07057 0.00000 0.00000 -0.00000 -0.00000 -0.07057 D43 0.09847 -0.00000 0.00000 -0.00000 -0.00000 0.09847 D44 2.66864 -0.00000 0.00000 -0.00000 -0.00000 2.66864 D45 -2.35732 -0.00000 0.00000 -0.00000 -0.00000 -2.35732 D46 0.21285 -0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86659 -0.00000 0.00000 -0.00001 -0.00001 -2.86660 D48 0.28901 -0.00000 0.00000 -0.00002 -0.00002 0.28900 D49 -0.27284 -0.00000 0.00000 -0.00001 -0.00001 -0.27286 D50 2.88276 0.00000 0.00000 -0.00001 -0.00001 2.88275 D51 2.30173 -0.00000 0.00000 -0.00002 -0.00002 2.30171 D52 -0.82585 -0.00000 0.00000 -0.00002 -0.00002 -0.82587 D53 0.05895 -0.00000 0.00000 0.00002 0.00002 0.05897 D54 3.05692 -0.00000 0.00000 0.00002 0.00002 3.05694 D55 -2.49214 -0.00000 0.00000 0.00001 0.00001 -2.49213 D56 0.50583 -0.00000 0.00000 0.00001 0.00001 0.50584 D57 1.22438 0.00000 0.00000 0.00002 0.00002 1.22440 D58 -2.06084 0.00000 0.00000 0.00002 0.00002 -2.06082 D59 -0.20589 -0.00000 0.00000 0.00000 0.00000 -0.20589 D60 -2.56108 -0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 -0.00000 0.00000 -0.00000 -0.00000 2.31623 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02055 -0.00000 0.00000 0.00000 0.00000 -0.02054 D66 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 D67 -2.83982 0.00000 0.00000 0.00000 0.00000 -2.83982 D68 0.48938 0.00000 0.00000 0.00001 0.00001 0.48939 D69 0.49329 0.00000 0.00000 0.00000 0.00000 0.49329 D70 -2.46069 0.00000 0.00000 0.00000 0.00000 -2.46068 D71 -0.26550 -0.00000 0.00000 -0.00000 -0.00000 -0.26550 D72 2.67514 -0.00000 0.00000 -0.00000 -0.00000 2.67514 D73 2.74838 0.00000 0.00000 -0.00001 -0.00001 2.74837 D74 -0.24435 0.00000 0.00000 -0.00000 -0.00000 -0.24435 D75 -0.10658 -0.00000 0.00000 -0.00003 -0.00003 -0.10661 D76 3.00917 0.00000 0.00000 -0.00002 -0.00002 3.00915 D77 1.22915 -0.00000 0.00000 -0.00003 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0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D99 3.13993 0.00000 0.00000 0.00001 0.00001 3.13994 D100 -0.00104 0.00000 0.00000 0.00001 0.00001 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00001 0.00001 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14138 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000501 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-5.935926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704780 5.287724 7.303578 2 9 0 -1.133249 7.890891 3.766117 3 9 0 3.822545 9.715670 3.919559 4 8 0 3.136789 5.682800 4.877101 5 1 0 3.383890 5.429993 3.961556 6 7 0 5.344253 7.383678 0.976048 7 7 0 4.519376 5.987257 2.532679 8 7 0 5.005900 7.108950 3.116852 9 7 0 2.010129 7.549715 8.469476 10 7 0 -0.422564 9.362514 15.450293 11 6 0 4.742495 6.202930 1.250448 12 6 0 5.487698 7.927091 2.170920 13 6 0 4.928921 7.269593 4.559368 14 6 0 3.522457 6.995641 5.054911 15 6 0 2.375997 8.048004 4.911719 16 6 0 1.037585 7.525787 4.551407 17 6 0 0.081549 8.356539 4.102333 18 6 0 0.274749 9.788434 4.207896 19 6 0 1.550834 10.215967 4.186940 20 6 0 2.585916 9.400609 4.372428 21 6 0 3.025121 7.624248 6.286456 22 6 0 2.275295 6.935016 7.356402 23 6 0 1.066965 5.490208 8.883081 24 6 0 1.322285 6.746511 9.352205 25 6 0 0.939918 7.292744 10.667433 26 6 0 0.257058 6.517425 11.611052 27 6 0 -0.095547 7.044583 12.840441 28 6 0 0.233034 8.368264 13.148873 29 6 0 0.915334 9.152592 12.215245 30 6 0 1.262957 8.615090 10.987805 31 6 0 -0.129832 8.918735 14.422304 32 1 0 4.461295 5.483654 0.494716 33 1 0 5.921436 8.890543 2.393947 34 1 0 0.833442 6.470088 4.665964 35 1 0 -0.580772 10.406666 4.473350 36 1 0 3.628585 8.430219 6.690195 37 1 0 0.550481 4.677673 9.371299 38 1 0 -0.004360 5.489202 11.389718 39 1 0 -0.624347 6.436118 13.564783 40 1 0 1.169750 10.178614 12.454714 41 1 0 1.791290 9.216154 10.258752 42 1 0 5.264810 8.271487 4.807234 43 1 0 5.590752 6.540376 5.033400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229198 0.000000 3 F 5.961813 5.283300 0.000000 4 O 2.845088 4.933881 4.201332 0.000000 5 H 3.742828 5.147695 4.308272 0.981423 0.000000 6 N 7.594499 7.071053 4.051918 4.794173 4.071016 7 N 5.583259 6.090761 4.038573 2.738714 1.908288 8 N 5.634086 6.222711 2.973156 2.936997 2.482607 9 N 2.563037 5.667347 5.355181 4.202369 5.167377 10 N 9.354061 11.797911 12.292416 11.747412 12.725756 11 C 6.834157 6.610763 4.506640 4.000180 3.129433 12 C 6.900790 6.810500 3.004910 4.229306 3.723962 13 C 4.674781 6.145337 2.759840 2.414664 2.475607 14 C 3.358188 4.913050 2.962707 1.379822 1.914649 15 C 3.713579 3.694848 2.420329 2.484792 2.961864 16 C 3.609504 2.337200 3.598724 2.812354 3.200847 17 C 4.722337 1.343728 3.984431 4.133236 4.414742 18 C 5.646647 2.403809 3.560237 5.049291 5.359426 19 C 5.833070 3.575944 2.341465 4.851926 5.129956 20 C 5.126778 4.059440 1.354107 3.792131 4.070795 21 C 2.870049 4.869831 3.257627 2.401661 3.216929 22 C 1.744089 5.042026 4.683792 2.908119 3.875443 23 C 1.715412 6.065273 7.077026 4.513219 5.439961 24 C 2.543862 6.208352 6.676889 4.944741 5.919673 25 C 3.990067 7.230765 7.727477 6.398915 7.376423 26 C 4.707695 8.084700 9.060934 7.371265 8.335129 27 C 6.081495 9.172591 10.102885 8.701566 9.672020 28 C 6.769286 9.493720 9.994015 9.168737 10.147321 29 C 6.299595 8.785007 8.808367 8.415621 9.384822 30 C 4.983984 7.643235 7.597557 7.032089 8.000711 31 C 8.199164 10.752563 11.250068 10.594951 11.573452 32 H 7.348290 6.913449 5.481561 4.582496 3.630794 33 H 7.407089 7.256083 2.722806 4.920358 4.568583 34 H 3.018977 2.587717 4.475004 2.443320 2.843022 35 H 6.279929 2.671056 4.491476 6.024798 6.383397 36 H 3.735309 5.613927 3.060463 3.328286 4.062844 37 H 2.445412 6.676659 8.112292 5.281770 6.153008 38 H 4.433768 8.072285 9.397420 7.233152 8.164639 39 H 6.778373 9.919133 11.115784 9.496814 10.454675 40 H 7.123290 9.275193 8.949889 9.027836 9.979256 41 H 4.916615 7.243174 6.675394 6.577016 7.518382 42 H 5.273366 6.493377 2.225704 3.351814 3.511001 43 H 4.671576 6.974388 3.801274 2.604188 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631980 6.149756 0.000000 10 N 15.705914 14.236568 13.662376 7.611572 0.000000 11 C 1.353356 1.319248 2.091344 7.835435 15.436852 12 C 1.320452 2.198062 1.340251 7.204701 14.605936 13 C 3.609113 2.433019 1.453472 4.887409 12.313852 14 C 4.484043 2.893500 2.443259 3.775366 11.367903 15 C 4.974070 3.807963 3.319601 3.611065 10.982779 16 C 5.599176 4.308736 4.240191 4.037039 11.148601 17 C 6.198078 5.269879 5.174638 4.841727 11.403609 18 C 6.475150 5.939037 5.545611 5.117077 11.272051 19 C 5.720290 5.425018 4.768241 5.065567 11.466726 20 C 4.817866 4.332888 3.561529 4.532454 11.479176 21 C 5.799714 4.359287 3.772983 2.408597 9.944043 22 C 7.094274 5.403929 5.045813 1.298885 8.870302 23 C 9.187034 7.245261 7.168328 2.302650 7.767993 24 C 9.313550 7.569927 7.251207 1.377489 6.861096 25 C 10.645627 8.982819 8.577718 2.458129 5.386655 26 C 11.820882 10.043172 9.749504 3.742777 4.826612 27 C 13.056425 11.343078 10.980759 4.877946 3.505862 28 C 13.239019 11.693823 11.180678 5.071966 2.591307 29 C 12.209174 10.805580 10.182826 4.218835 3.507075 30 C 10.881573 9.433925 8.844771 2.834655 4.828397 31 C 14.598760 13.098545 12.548477 6.472233 1.157322 32 H 2.149741 2.100067 3.132695 8.594977 16.203916 33 H 2.148073 3.227087 2.129524 7.349027 14.523679 34 H 5.898944 4.286041 4.496364 4.125154 11.235899 35 H 7.515018 7.022030 6.627663 5.553734 11.027627 36 H 6.057247 4.903725 4.051114 2.561353 9.696406 37 H 10.039071 8.014603 8.054810 3.345517 7.736195 38 H 11.859225 9.957881 9.806457 4.102645 5.627229 39 H 13.964180 12.180587 11.887457 5.843177 3.487070 40 H 12.529881 11.279816 10.551518 4.847625 3.489265 41 H 10.106934 8.806841 8.110534 2.454876 5.645765 42 H 3.933510 3.308623 2.067829 4.952365 12.116569 43 H 4.151388 2.776219 2.082902 5.064212 12.354598 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073184 3.612088 1.516165 0.000000 15 C 4.733869 4.148406 2.692117 1.562799 0.000000 16 C 5.135430 5.062733 3.899768 2.590204 1.481176 17 C 5.873304 5.756842 4.988722 3.820902 2.452507 18 C 6.446945 5.898195 5.303717 4.366318 2.817749 19 C 5.908820 4.980179 4.497921 3.874425 2.430281 20 C 4.962131 3.929151 3.172672 2.669600 1.471204 21 C 5.507350 4.805584 2.594816 1.469419 1.578238 22 C 6.626138 6.180046 3.870022 2.618386 2.688003 23 C 8.501446 8.398475 6.064274 4.790684 4.901796 24 C 8.810891 8.385421 6.021024 4.834207 4.745747 25 C 10.214054 9.657920 7.295282 6.185319 5.980049 26 C 11.294254 10.884064 8.492250 7.339925 7.191220 27 C 12.587414 12.074358 9.688761 8.585268 8.365407 28 C 12.907224 12.178735 9.850789 8.844016 8.517369 29 C 11.982256 11.103910 8.846865 7.919590 7.529618 30 C 10.617996 9.800982 7.521600 6.551884 6.203167 31 C 14.304299 13.514303 11.206612 10.236481 9.873631 32 H 1.080538 3.135849 4.464263 4.895192 5.516726 33 H 3.149723 1.079865 2.881252 4.052960 4.429354 34 H 5.197867 5.478157 4.174149 2.767361 2.220291 35 H 7.509706 6.948079 6.340769 5.367476 3.807617 36 H 5.982681 4.912564 2.752881 2.177942 2.208629 37 H 9.265399 9.315594 7.003104 5.730342 5.880433 38 H 11.218148 11.004192 8.611663 7.405240 7.360574 39 H 13.435038 13.015384 10.612775 9.482983 9.299235 40 H 12.413950 11.378508 9.215762 8.391879 7.930405 41 H 9.946793 8.985440 6.790936 5.916720 5.504292 42 H 4.147586 2.668040 1.085381 2.173689 2.899327 43 H 3.891547 3.182356 1.092924 2.117917 3.552800 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412362 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726699 2.349250 1.330643 0.000000 21 C 2.640149 3.737815 4.070462 3.646711 2.647992 22 C 3.122328 4.173993 4.696517 4.618980 3.883263 23 C 4.786214 5.660604 6.399977 6.679870 6.159905 24 C 4.871959 5.629633 6.067499 6.226502 5.782661 25 C 6.121243 6.705892 6.956762 7.135492 6.839553 26 C 7.173883 7.732658 8.093611 8.394672 8.132282 27 C 8.379954 8.837823 9.065686 9.362229 9.189578 28 C 8.676030 9.047816 9.053159 9.244828 9.144822 29 C 7.835550 8.194403 8.058057 8.123319 8.022601 30 C 6.531814 6.990873 6.951292 6.992671 6.791942 31 C 10.036820 10.337434 10.259346 10.453235 10.421491 32 H 5.687604 6.360074 7.060170 6.670689 5.822047 33 H 5.510825 6.108029 5.998475 4.906499 3.911553 34 H 1.081342 2.107539 3.396084 3.843921 3.427139 35 H 3.305244 2.186172 1.088390 2.159199 3.324192 36 H 3.479323 4.391347 4.388027 3.711096 2.720452 37 H 5.619643 6.443287 7.270257 7.651862 7.172017 38 H 7.210813 7.831665 8.374954 8.754482 8.441030 39 H 9.229862 9.681129 9.979866 10.342274 10.178084 40 H 8.337699 8.617796 8.304413 8.276637 8.242218 41 H 5.999933 6.446988 6.264205 6.158275 5.942581 42 H 4.300110 5.231665 5.249861 4.237851 2.939463 43 H 4.683447 5.875087 6.284204 5.526970 4.200815 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615091 2.219683 1.365124 0.000000 25 C 4.863221 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445943 6.306961 5.213025 4.269805 2.795349 29 C 6.475922 5.511396 4.953722 3.761892 2.419786 30 C 5.117584 4.127295 3.772686 2.484007 1.398425 31 C 8.821646 7.723130 6.623451 5.703779 4.229334 32 H 6.339479 7.346277 9.049098 9.481735 10.915909 33 H 5.014357 6.460990 8.788460 8.611993 9.788721 34 H 2.959990 3.087646 4.335755 4.719771 6.058525 35 H 4.902211 5.340549 6.806785 6.389177 7.097582 36 H 1.084787 2.123878 4.473735 3.903868 4.933680 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307096 4.853333 2.725980 2.737202 2.160120 39 H 8.228263 6.870286 5.066914 4.650972 3.402260 40 H 6.929256 6.142959 5.894767 4.629056 3.402270 41 H 4.453722 3.723102 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478421 6.206916 7.348779 43 H 3.054077 4.067472 6.032209 6.075720 7.344293 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398294 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717406 2.452735 1.433986 2.453196 3.718580 32 H 11.929678 13.252103 13.650159 12.783025 11.407900 33 H 11.075735 12.195938 12.177813 11.026678 9.779146 34 H 6.969126 8.247130 8.713399 8.012127 6.689634 35 H 8.171594 9.030352 8.948858 7.984232 7.003371 36 H 6.264248 7.322204 7.297131 6.197558 4.909157 37 H 2.913293 4.249066 5.290681 5.314701 4.315549 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628224 9.735047 9.742231 8.635560 7.371048 43 H 8.468431 9.671510 9.894808 8.958912 7.647822 31 32 33 34 35 31 C 0.000000 32 H 15.061737 0.000000 33 H 13.464769 4.164851 0.000000 34 H 10.104946 5.615485 6.075224 0.000000 35 H 10.069705 8.092467 6.992943 4.187333 0.000000 36 H 8.611030 6.910833 4.891505 3.968936 5.151644 37 H 6.630391 9.733334 9.761090 5.043114 7.621745 38 H 4.579740 11.774684 11.296375 6.846380 8.505872 39 H 2.672690 14.056941 13.177977 9.017499 9.920751 40 H 2.673502 13.263426 11.200745 8.633128 8.174259 41 H 4.595033 10.788739 8.889279 6.303780 6.365130 42 H 11.044032 5.197640 2.576498 4.785606 6.232279 43 H 11.248697 4.794996 3.549556 4.771996 7.304078 36 37 38 39 40 36 H 0.000000 37 H 5.544785 0.000000 38 H 6.628226 2.245093 0.000000 39 H 8.326093 4.696558 2.451926 0.000000 40 H 6.506338 6.336504 4.950084 4.296197 0.000000 41 H 4.089981 4.788005 4.288778 4.949116 2.476871 42 H 2.499594 7.481383 8.878872 10.711929 8.882038 43 H 3.188507 6.905893 8.533055 10.555701 9.373256 41 42 43 41 H 0.000000 42 H 6.532747 0.000000 43 H 6.992854 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193380 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024322801 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000082 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3435 1154. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2235 2143. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 5 cycles NFock= 5 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 -0.000001045 0.000000203 -0.000000390 2 9 0.000000846 0.000002086 -0.000000336 3 9 0.000001464 0.000000057 0.000000457 4 8 -0.000000333 -0.000000122 -0.000000405 5 1 -0.000000642 -0.000000143 -0.000000270 6 7 0.000000632 -0.000000529 0.000000710 7 7 -0.000000174 -0.000000297 -0.000000095 8 7 -0.000000081 -0.000000651 0.000000691 9 7 -0.000000364 -0.000000149 -0.000000284 10 7 -0.000000399 -0.000000106 0.000000108 11 6 0.000000145 -0.000000445 0.000000065 12 6 0.000001017 -0.000000643 0.000000171 13 6 0.000000561 -0.000000920 0.000000455 14 6 -0.000000233 -0.000000250 0.000000226 15 6 0.000000533 -0.000000020 0.000000180 16 6 0.000000147 0.000001088 -0.000000189 17 6 0.000000515 0.000001121 -0.000000277 18 6 0.000001282 0.000001243 0.000000201 19 6 0.000001520 0.000000647 0.000000234 20 6 0.000000947 0.000000164 0.000000375 21 6 0.000000318 -0.000000153 -0.000000099 22 6 -0.000000285 -0.000000069 -0.000000051 23 6 -0.000001210 0.000000089 -0.000000491 24 6 -0.000000699 -0.000000049 -0.000000087 25 6 -0.000000650 -0.000000125 -0.000000208 26 6 -0.000001131 0.000000120 -0.000000471 27 6 -0.000001051 -0.000000252 -0.000000487 28 6 -0.000000428 -0.000000121 -0.000000239 29 6 0.000000098 -0.000000184 -0.000000233 30 6 -0.000000040 -0.000000164 0.000000087 31 6 -0.000000515 -0.000000086 0.000000107 32 1 -0.000000093 -0.000000036 -0.000000005 33 1 0.000001158 -0.000000893 0.000000770 34 1 -0.000000221 0.000000921 -0.000000269 35 1 0.000001585 0.000001536 0.000000019 36 1 0.000000396 -0.000000655 0.000000413 37 1 -0.000001600 0.000000355 -0.000000612 38 1 -0.000001497 0.000000296 -0.000000587 39 1 -0.000001391 0.000000185 -0.000000490 40 1 0.000000370 -0.000000372 0.000000298 41 1 0.000000219 -0.000000371 0.000000204 42 1 0.000000551 -0.000001108 0.000000551 43 1 -0.000000222 -0.000001195 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000655 RMS 0.000000110 Search for a local minimum. Step number 201 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 106 201 DE= -2.36D-11 DEPred=-5.94D-11 R= 3.98D-01 Trust test= 3.98D-01 RLast= 2.68D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00156 0.00267 0.00366 0.00451 0.00790 Eigenvalues --- 0.01127 0.01321 0.01562 0.01652 0.01832 Eigenvalues --- 0.01894 0.02000 0.02023 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02174 0.02204 0.02220 Eigenvalues --- 0.02234 0.02264 0.02281 0.02330 0.02424 Eigenvalues --- 0.02489 0.02537 0.02596 0.02611 0.02774 Eigenvalues --- 0.03473 0.03771 0.03923 0.04916 0.05619 Eigenvalues --- 0.05791 0.05964 0.06566 0.06744 0.07551 Eigenvalues --- 0.08077 0.08595 0.09283 0.10214 0.11952 Eigenvalues --- 0.13099 0.13553 0.15276 0.15737 0.15874 Eigenvalues --- 0.15909 0.15978 0.16000 0.16027 0.16096 Eigenvalues --- 0.16400 0.17789 0.19637 0.20696 0.21388 Eigenvalues --- 0.22003 0.22298 0.22567 0.23115 0.23580 Eigenvalues --- 0.24054 0.24229 0.24417 0.24908 0.24989 Eigenvalues --- 0.25306 0.25898 0.26098 0.27144 0.28792 Eigenvalues --- 0.29036 0.30016 0.31096 0.31773 0.32486 Eigenvalues --- 0.33192 0.33907 0.34431 0.34768 0.35057 Eigenvalues --- 0.35199 0.35301 0.35381 0.35470 0.35500 Eigenvalues --- 0.35524 0.35606 0.35680 0.35891 0.36014 Eigenvalues --- 0.36077 0.36319 0.36554 0.40370 0.42397 Eigenvalues --- 0.42736 0.43317 0.45211 0.46305 0.46397 Eigenvalues --- 0.47053 0.48418 0.48788 0.49138 0.49854 Eigenvalues --- 0.51026 0.51740 0.51847 0.53757 0.54934 Eigenvalues --- 0.55943 0.57882 0.59762 0.60179 0.62189 Eigenvalues --- 0.64937 0.68432 1.22719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-7.99580160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59243 0.40757 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60749 0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 -0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 -0.00000 -0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 -0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 0.00000 -0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 -0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 0.00000 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-0.00016 D110 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.406636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704792 5.287716 7.303583 2 9 0 -1.133242 7.890925 3.766129 3 9 0 3.822569 9.715666 3.919574 4 8 0 3.136778 5.682797 4.877094 5 1 0 3.383869 5.429995 3.961546 6 7 0 5.344245 7.383674 0.976044 7 7 0 4.519350 5.987258 2.532668 8 7 0 5.005892 7.108940 3.116847 9 7 0 2.010130 7.549711 8.469476 10 7 0 -0.422591 9.362520 15.450281 11 6 0 4.742470 6.202934 1.250438 12 6 0 5.487702 7.927079 2.170918 13 6 0 4.928923 7.269575 4.559364 14 6 0 3.522458 6.995633 5.054911 15 6 0 2.376007 8.048008 4.911727 16 6 0 1.037590 7.525804 4.551418 17 6 0 0.081561 8.356563 4.102343 18 6 0 0.274772 9.788456 4.207905 19 6 0 1.550862 10.215980 4.186949 20 6 0 2.585937 9.400613 4.372439 21 6 0 3.025132 7.624240 6.286460 22 6 0 2.275302 6.935010 7.356405 23 6 0 1.066974 5.490202 8.883085 24 6 0 1.322289 6.746507 9.352206 25 6 0 0.939916 7.292741 10.667431 26 6 0 0.257108 6.517404 11.611073 27 6 0 -0.095504 7.044565 12.840459 28 6 0 0.233019 8.368266 13.148866 29 6 0 0.915269 9.152612 12.215216 30 6 0 1.262899 8.615107 10.987779 31 6 0 -0.129853 8.918739 14.422294 32 1 0 4.461255 5.483667 0.494703 33 1 0 5.921455 8.890523 2.393950 34 1 0 0.833437 6.470107 4.665979 35 1 0 -0.580743 10.406696 4.473357 36 1 0 3.628605 8.430203 6.690201 37 1 0 0.550489 4.677667 9.371303 38 1 0 -0.004262 5.489164 11.389760 39 1 0 -0.624264 6.436085 13.564819 40 1 0 1.169640 10.178649 12.454666 41 1 0 1.791194 9.216185 10.258710 42 1 0 5.264823 8.271464 4.807236 43 1 0 5.590748 6.540347 5.033388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229217 0.000000 3 F 5.961815 5.283303 0.000000 4 O 2.845087 4.933877 4.201332 0.000000 5 H 3.742827 5.147685 4.308271 0.981423 0.000000 6 N 7.594499 7.071048 4.051920 4.794172 4.071015 7 N 5.583254 6.090745 4.038569 2.738710 1.908284 8 N 5.634081 6.222703 2.973154 2.936995 2.482606 9 N 2.563037 5.667335 5.355176 4.202370 5.167378 10 N 9.354062 11.797882 12.292408 11.747415 12.725759 11 C 6.834155 6.610749 4.506639 4.000178 3.129431 12 C 6.900789 6.810500 3.004914 4.229306 3.723962 13 C 4.674775 6.145335 2.759840 2.414663 2.475608 14 C 3.358186 4.913048 2.962708 1.379822 1.914649 15 C 3.713585 3.694848 2.420329 2.484793 2.961861 16 C 3.609516 2.337200 3.598727 2.812353 3.200842 17 C 4.722355 1.343727 3.984434 4.133233 4.414733 18 C 5.646666 2.403808 3.560238 5.049290 5.359418 19 C 5.833085 3.575945 2.341465 4.851925 5.129949 20 C 5.126786 4.059440 1.354107 3.792131 4.070791 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744089 5.042026 4.683790 2.908120 3.875443 23 C 1.715412 6.065283 7.077026 4.513219 5.439961 24 C 2.543862 6.208348 6.676886 4.944743 5.919674 25 C 3.990067 7.230752 7.727473 6.398916 7.376424 26 C 4.707695 8.084725 9.060936 7.371265 8.335128 27 C 6.081495 9.172606 10.102885 8.701566 9.672021 28 C 6.769286 9.493697 9.994008 9.168739 10.147322 29 C 6.299595 8.784948 8.808354 8.415625 9.384825 30 C 4.983984 7.643177 7.597544 7.032094 8.000713 31 C 8.199164 10.752536 11.250061 10.594954 11.573454 32 H 7.348288 6.913430 5.481558 4.582493 3.630790 33 H 7.407089 7.256089 2.722814 4.920359 4.568583 34 H 3.018984 2.587717 4.475007 2.443319 2.843020 35 H 6.279952 2.671054 4.491476 6.024798 6.383389 36 H 3.735307 5.613929 3.060460 3.328286 4.062844 37 H 2.445412 6.676672 8.112293 5.281770 6.153008 38 H 4.433767 8.072348 9.397427 7.233149 8.164637 39 H 6.778372 9.919171 11.115788 9.496813 10.454674 40 H 7.123290 9.275107 8.949870 9.027841 9.979259 41 H 4.916615 7.243082 6.675373 6.577022 7.518386 42 H 5.273360 6.493378 2.225705 3.351813 3.511001 43 H 4.671565 6.974385 3.801275 2.604186 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631978 6.149757 0.000000 10 N 15.705915 14.236569 13.662380 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436851 12 C 1.320452 2.198062 1.340252 7.204703 14.605941 13 C 3.609113 2.433019 1.453472 4.887413 12.313862 14 C 4.484043 2.893497 2.443258 3.775366 11.367905 15 C 4.974070 3.807956 3.319599 3.611059 10.982769 16 C 5.599177 4.308727 4.240187 4.037026 11.148581 17 C 6.198073 5.269863 5.174631 4.841718 11.403588 18 C 6.475141 5.939020 5.545602 5.117073 11.272034 19 C 5.720282 5.425003 4.768233 5.065566 11.466715 20 C 4.817863 4.332878 3.561525 4.532450 11.479167 21 C 5.799714 4.359283 3.772981 2.408598 9.944045 22 C 7.094274 5.403926 5.045812 1.298885 8.870302 23 C 9.187033 7.245257 7.168325 2.302650 7.767993 24 C 9.313550 7.569924 7.251206 1.377489 6.861097 25 C 10.645627 8.982817 8.577719 2.458129 5.386656 26 C 11.820882 10.043167 9.749499 3.742777 4.826613 27 C 13.056425 11.343074 10.980757 4.877947 3.505862 28 C 13.239020 11.693823 11.180681 5.071967 2.591308 29 C 12.209175 10.805581 10.182834 4.218836 3.507075 30 C 10.881574 9.433926 8.844778 2.834656 4.828398 31 C 14.598761 13.098545 12.548481 6.472233 1.157322 32 H 2.149742 2.100067 3.132696 8.594973 16.203912 33 H 2.148074 3.227087 2.129524 7.349032 14.523687 34 H 5.898951 4.286037 4.496365 4.125136 11.235873 35 H 7.515008 7.022012 6.627655 5.553733 11.027609 36 H 6.057247 4.903722 4.051112 2.561357 9.696412 37 H 10.039071 8.014600 8.054807 3.345517 7.736195 38 H 11.859224 9.957873 9.806447 4.102644 5.627230 39 H 13.964179 12.180581 11.887452 5.843177 3.487070 40 H 12.529883 11.279821 10.551531 4.847625 3.489266 41 H 10.106936 8.806845 8.110546 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952369 12.116579 43 H 4.151386 2.776220 2.082902 5.064222 12.354617 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612090 1.516165 0.000000 15 C 4.733865 4.148409 2.692118 1.562800 0.000000 16 C 5.135425 5.062736 3.899768 2.590203 1.481175 17 C 5.873291 5.756841 4.988721 3.820901 2.452508 18 C 6.446929 5.898192 5.303716 4.366318 2.817749 19 C 5.908806 4.980177 4.497921 3.874427 2.430282 20 C 4.962124 3.929152 3.172672 2.669600 1.471204 21 C 5.507348 4.805585 2.594816 1.469419 1.578238 22 C 6.626136 6.180047 3.870023 2.618386 2.688002 23 C 8.501444 8.398475 6.064271 4.790682 4.901798 24 C 8.810889 8.385423 6.021025 4.834206 4.745744 25 C 10.214052 9.657923 7.295286 6.185319 5.980043 26 C 11.294252 10.884063 8.492245 7.339923 7.191225 27 C 12.587412 12.074358 9.688759 8.585267 8.365409 28 C 12.907223 12.178739 9.850796 8.844017 8.517360 29 C 11.982254 11.103918 8.846882 7.919593 7.529599 30 C 10.617995 9.800989 7.521617 6.551887 6.203146 31 C 14.304297 13.514308 11.206621 10.236482 9.873621 32 H 1.080538 3.135850 4.464263 4.895190 5.516720 33 H 3.149723 1.079865 2.881252 4.052963 4.429360 34 H 5.197869 5.478164 4.174150 2.767360 2.220291 35 H 7.509688 6.948076 6.340769 5.367477 3.807617 36 H 5.982679 4.912565 2.752881 2.177942 2.208630 37 H 9.265397 9.315594 7.003101 5.730341 5.880436 38 H 11.218145 11.004188 8.611649 7.405236 7.360590 39 H 13.435035 13.015382 10.612767 9.482981 9.299244 40 H 12.413950 11.378519 9.215786 8.391883 7.930377 41 H 9.946792 8.985451 6.790963 5.916726 5.504259 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891547 3.182354 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070467 3.646716 2.647993 22 C 3.122325 4.173994 4.696522 4.618986 3.883264 23 C 4.786217 5.660614 6.399990 6.679882 6.159909 24 C 4.871952 5.629631 6.067502 6.226506 5.782661 25 C 6.121231 6.705883 6.956759 7.135491 6.839549 26 C 7.173894 7.732680 8.093639 8.394694 8.132291 27 C 8.379958 8.837837 9.065707 9.362246 9.189584 28 C 8.676012 9.047798 9.053147 9.244821 9.144815 29 C 7.835513 8.194356 8.058012 8.123288 8.022579 30 C 6.531775 6.990825 6.951248 6.992640 6.791920 31 C 10.036801 10.337414 10.259331 10.453226 10.421483 32 H 5.687596 6.360057 7.060150 6.670671 5.822037 33 H 5.510832 6.108035 5.998478 4.906503 3.911559 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391350 4.388034 3.711104 2.720455 37 H 5.619647 6.443299 7.270272 7.651874 7.172022 38 H 7.210844 7.831717 8.375011 8.754524 8.441052 39 H 9.229878 9.681161 9.979905 10.342303 10.178097 40 H 8.337646 8.617726 8.304343 8.276586 8.242186 41 H 5.999873 6.446910 6.264125 6.158217 5.942542 42 H 4.300111 5.231666 5.249864 4.237855 2.939466 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339476 7.346274 9.049096 9.481732 10.915905 33 H 5.014359 6.460992 8.788461 8.611996 9.788725 34 H 2.959986 3.087637 4.335751 4.719757 6.058506 35 H 4.902218 5.340558 6.806804 6.389185 7.097582 36 H 1.084787 2.123878 4.473734 3.903870 4.933683 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402270 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478418 6.206918 7.348783 43 H 3.054079 4.067474 6.032205 6.075725 7.344302 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929675 13.252100 13.650155 12.783020 11.407894 33 H 11.075734 12.195939 12.177819 11.026689 9.779157 34 H 6.969127 8.247125 8.713374 8.012086 6.689591 35 H 8.171632 9.030381 8.948847 7.984181 7.003321 36 H 6.264246 7.322203 7.297136 6.197568 4.909168 37 H 2.913293 4.249066 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628218 9.735044 9.742239 8.635578 7.371066 43 H 8.468423 9.671508 9.894823 8.958944 7.647855 31 32 33 34 35 31 C 0.000000 32 H 15.061733 0.000000 33 H 13.464776 4.164851 0.000000 34 H 10.104921 5.615485 6.075234 0.000000 35 H 10.069690 8.092444 6.992947 4.187331 0.000000 36 H 8.611036 6.910830 4.891506 3.968932 5.151654 37 H 6.630390 9.733332 9.761091 5.043112 7.621767 38 H 4.579740 11.774682 11.296370 6.846402 8.505943 39 H 2.672691 14.056939 13.177975 9.017506 9.920803 40 H 2.673502 13.263419 11.200760 8.633074 8.174175 41 H 4.595033 10.788732 8.889295 6.303720 6.365038 42 H 11.044041 5.197641 2.576500 4.785607 6.232282 43 H 11.248715 4.794996 3.549553 4.771995 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628219 2.245094 0.000000 39 H 8.326090 4.696558 2.451927 0.000000 40 H 6.506353 6.336503 4.950084 4.296197 0.000000 41 H 4.090000 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481379 8.878856 10.711920 8.882065 43 H 3.188509 6.905888 8.533029 10.555688 9.373302 41 42 43 41 H 0.000000 42 H 6.532776 0.000000 43 H 6.992904 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193386 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027269461 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000023 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2039 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1162 226. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001050 0.000000178 -0.000000405 2 9 0.000000600 0.000001974 -0.000000400 3 9 0.000001334 -0.000000192 0.000000549 4 8 -0.000000523 -0.000000131 -0.000000194 5 1 -0.000000574 -0.000000133 -0.000000230 6 7 0.000000682 -0.000000502 0.000000488 7 7 -0.000000144 -0.000000364 0.000000002 8 7 0.000000210 -0.000000682 0.000000396 9 7 -0.000000244 -0.000000188 -0.000000070 10 7 -0.000000340 -0.000000217 -0.000000152 11 6 0.000000158 -0.000000281 0.000000120 12 6 0.000000857 -0.000000675 0.000000395 13 6 0.000000268 -0.000000843 0.000000402 14 6 -0.000000082 -0.000000241 0.000000091 15 6 0.000000523 0.000000146 0.000000131 16 6 0.000000224 0.000000918 -0.000000171 17 6 0.000000716 0.000001247 -0.000000147 18 6 0.000001338 0.000001323 0.000000081 19 6 0.000001514 0.000000557 0.000000342 20 6 0.000001114 0.000000242 0.000000296 21 6 0.000000136 -0.000000206 0.000000059 22 6 -0.000000323 -0.000000111 -0.000000095 23 6 -0.000001191 0.000000146 -0.000000440 24 6 -0.000000721 -0.000000012 -0.000000226 25 6 -0.000000645 -0.000000069 -0.000000210 26 6 -0.000001090 0.000000123 -0.000000420 27 6 -0.000001036 -0.000000044 -0.000000439 28 6 -0.000000465 -0.000000128 -0.000000206 29 6 0.000000018 -0.000000250 -0.000000037 30 6 -0.000000092 -0.000000217 0.000000049 31 6 -0.000000499 -0.000000059 0.000000138 32 1 -0.000000072 -0.000000016 -0.000000011 33 1 0.000001165 -0.000000940 0.000000715 34 1 -0.000000201 0.000000935 -0.000000338 35 1 0.000001556 0.000001571 0.000000063 36 1 0.000000385 -0.000000622 0.000000361 37 1 -0.000001599 0.000000332 -0.000000648 38 1 -0.000001532 0.000000274 -0.000000613 39 1 -0.000001416 0.000000201 -0.000000530 40 1 0.000000401 -0.000000406 0.000000292 41 1 0.000000268 -0.000000365 0.000000213 42 1 0.000000577 -0.000001056 0.000000513 43 1 -0.000000203 -0.000001216 0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000030 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 104 106 202 DE= -1.73D-11 DEPred=-2.41D-11 R= 7.18D-01 Trust test= 7.18D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00144 0.00268 0.00360 0.00444 0.00790 Eigenvalues --- 0.01124 0.01321 0.01561 0.01653 0.01832 Eigenvalues --- 0.01893 0.02000 0.02022 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02174 0.02204 0.02220 Eigenvalues --- 0.02234 0.02261 0.02280 0.02330 0.02425 Eigenvalues --- 0.02488 0.02537 0.02595 0.02610 0.02774 Eigenvalues --- 0.03455 0.03764 0.03922 0.04910 0.05625 Eigenvalues --- 0.05787 0.05965 0.06567 0.06744 0.07552 Eigenvalues --- 0.08074 0.08593 0.09274 0.10176 0.11912 Eigenvalues --- 0.13094 0.13558 0.15275 0.15737 0.15867 Eigenvalues --- 0.15908 0.15975 0.16000 0.16025 0.16096 Eigenvalues --- 0.16401 0.17751 0.19596 0.20691 0.21378 Eigenvalues --- 0.21999 0.22298 0.22568 0.23102 0.23573 Eigenvalues --- 0.24053 0.24192 0.24416 0.24908 0.24985 Eigenvalues --- 0.25180 0.25894 0.26074 0.27147 0.28750 Eigenvalues --- 0.29011 0.29957 0.31096 0.31762 0.32467 Eigenvalues --- 0.33176 0.33933 0.34431 0.34761 0.35058 Eigenvalues --- 0.35180 0.35302 0.35382 0.35469 0.35504 Eigenvalues --- 0.35516 0.35605 0.35676 0.35891 0.36010 Eigenvalues --- 0.36077 0.36305 0.36556 0.40343 0.42392 Eigenvalues --- 0.42737 0.43304 0.45074 0.46298 0.46403 Eigenvalues --- 0.47031 0.48418 0.48742 0.49056 0.49814 Eigenvalues --- 0.51026 0.51734 0.51835 0.53757 0.54931 Eigenvalues --- 0.55951 0.57194 0.59298 0.59875 0.61944 Eigenvalues --- 0.64920 0.68333 1.22473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-5.19308912D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44088709D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 -0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 -0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28107 0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95975 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 -0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 -0.00000 0.00000 -0.00000 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2.10098 A63 2.07323 -0.00000 0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A66 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A67 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A69 2.09607 0.00000 0.00000 0.00000 0.00000 2.09607 A70 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A71 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A72 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A73 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A74 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A75 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A76 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A77 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.01023 -0.00000 0.00000 0.00000 0.00000 0.01023 D2 3.12739 -0.00000 0.00000 0.00000 0.00000 3.12739 D3 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D4 3.13822 0.00000 0.00000 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D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.114555D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704795 5.287716 7.303585 2 9 0 -1.133243 7.890916 3.766127 3 9 0 3.822564 9.715667 3.919573 4 8 0 3.136781 5.682797 4.877095 5 1 0 3.383872 5.429995 3.961547 6 7 0 5.344245 7.383677 0.976044 7 7 0 4.519351 5.987260 2.532669 8 7 0 5.005892 7.108943 3.116848 9 7 0 2.010129 7.549712 8.469476 10 7 0 -0.422588 9.362520 15.450282 11 6 0 4.742471 6.202936 1.250438 12 6 0 5.487702 7.927082 2.170918 13 6 0 4.928923 7.269578 4.559364 14 6 0 3.522458 6.995635 5.054911 15 6 0 2.376006 8.048007 4.911726 16 6 0 1.037590 7.525800 4.551418 17 6 0 0.081559 8.356556 4.102341 18 6 0 0.274767 9.788450 4.207901 19 6 0 1.550856 10.215976 4.186946 20 6 0 2.585932 9.400612 4.372437 21 6 0 3.025131 7.624241 6.286460 22 6 0 2.275302 6.935011 7.356405 23 6 0 1.066977 5.490201 8.883086 24 6 0 1.322290 6.746507 9.352207 25 6 0 0.939917 7.292741 10.667432 26 6 0 0.257094 6.517410 11.611067 27 6 0 -0.095518 7.044570 12.840454 28 6 0 0.233021 8.368266 13.148867 29 6 0 0.915285 9.152607 12.215223 30 6 0 1.262914 8.615102 10.987786 31 6 0 -0.129851 8.918740 14.422295 32 1 0 4.461258 5.483668 0.494704 33 1 0 5.921454 8.890526 2.393949 34 1 0 0.833438 6.470102 4.665979 35 1 0 -0.580750 10.406688 4.473353 36 1 0 3.628603 8.430206 6.690200 37 1 0 0.550495 4.677666 9.371306 38 1 0 -0.004289 5.489175 11.389749 39 1 0 -0.624289 6.436095 13.564809 40 1 0 1.169667 10.178640 12.454678 41 1 0 1.791220 9.216177 10.258721 42 1 0 5.264822 8.271468 4.807235 43 1 0 5.590749 6.540352 5.033389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229218 0.000000 3 F 5.961815 5.283303 0.000000 4 O 2.845088 4.933877 4.201332 0.000000 5 H 3.742828 5.147683 4.308271 0.981423 0.000000 6 N 7.594499 7.071047 4.051920 4.794173 4.071015 7 N 5.583254 6.090742 4.038569 2.738710 1.908284 8 N 5.634082 6.222702 2.973154 2.936995 2.482606 9 N 2.563037 5.667336 5.355176 4.202370 5.167378 10 N 9.354062 11.797887 12.292408 11.747415 12.725759 11 C 6.834155 6.610747 4.506638 4.000178 3.129431 12 C 6.900790 6.810499 3.004914 4.229307 3.723962 13 C 4.674775 6.145335 2.759840 2.414663 2.475608 14 C 3.358186 4.913048 2.962707 1.379822 1.914649 15 C 3.713585 3.694848 2.420329 2.484793 2.961861 16 C 3.609516 2.337200 3.598727 2.812353 3.200841 17 C 4.722355 1.343727 3.984434 4.133233 4.414732 18 C 5.646666 2.403808 3.560238 5.049289 5.359417 19 C 5.833085 3.575945 2.341465 4.851925 5.129948 20 C 5.126786 4.059441 1.354107 3.792131 4.070790 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744089 5.042026 4.683790 2.908120 3.875443 23 C 1.715412 6.065284 7.077026 4.513219 5.439961 24 C 2.543862 6.208349 6.676885 4.944743 5.919674 25 C 3.990067 7.230754 7.727472 6.398916 7.376424 26 C 4.707695 8.084716 9.060934 7.371266 8.335129 27 C 6.081495 9.172599 10.102883 8.701566 9.672021 28 C 6.769286 9.493701 9.994008 9.168739 10.147322 29 C 6.299595 8.784961 8.808355 8.415625 9.384824 30 C 4.983984 7.643191 7.597545 7.032093 8.000713 31 C 8.199165 10.752541 11.250061 10.594954 11.573454 32 H 7.348288 6.913428 5.481557 4.582493 3.630791 33 H 7.407089 7.256089 2.722815 4.920360 4.568584 34 H 3.018984 2.587717 4.475007 2.443319 2.843019 35 H 6.279953 2.671054 4.491476 6.024798 6.383388 36 H 3.735307 5.613930 3.060459 3.328286 4.062845 37 H 2.445412 6.676674 8.112293 5.281770 6.153009 38 H 4.433767 8.072329 9.397424 7.233151 8.164639 39 H 6.778373 9.919158 11.115785 9.496814 10.454675 40 H 7.123290 9.275128 8.949873 9.027840 9.979259 41 H 4.916615 7.243105 6.675377 6.577021 7.518385 42 H 5.273360 6.493378 2.225705 3.351813 3.511001 43 H 4.671565 6.974384 3.801275 2.604186 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631978 6.149757 0.000000 10 N 15.705915 14.236569 13.662380 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436851 12 C 1.320452 2.198062 1.340252 7.204703 14.605941 13 C 3.609113 2.433019 1.453472 4.887413 12.313861 14 C 4.484044 2.893497 2.443257 3.775366 11.367905 15 C 4.974071 3.807955 3.319598 3.611059 10.982770 16 C 5.599177 4.308726 4.240187 4.037027 11.148583 17 C 6.198072 5.269861 5.174630 4.841720 11.403591 18 C 6.475140 5.939019 5.545602 5.117074 11.272038 19 C 5.720281 5.425001 4.768233 5.065566 11.466718 20 C 4.817863 4.332877 3.561524 4.532450 11.479168 21 C 5.799714 4.359283 3.772981 2.408598 9.944045 22 C 7.094274 5.403926 5.045812 1.298885 8.870303 23 C 9.187034 7.245257 7.168325 2.302650 7.767994 24 C 9.313550 7.569924 7.251206 1.377489 6.861097 25 C 10.645627 8.982817 8.577719 2.458129 5.386656 26 C 11.820882 10.043168 9.749501 3.742777 4.826613 27 C 13.056425 11.343075 10.980758 4.877947 3.505863 28 C 13.239020 11.693822 11.180680 5.071966 2.591308 29 C 12.209175 10.805580 10.182832 4.218836 3.507076 30 C 10.881574 9.433925 8.844777 2.834655 4.828398 31 C 14.598761 13.098545 12.548481 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594973 16.203912 33 H 2.148074 3.227087 2.129524 7.349032 14.523687 34 H 5.898951 4.286036 4.496365 4.125137 11.235875 35 H 7.515008 7.022011 6.627654 5.553734 11.027614 36 H 6.057247 4.903722 4.051112 2.561356 9.696411 37 H 10.039072 8.014600 8.054807 3.345517 7.736195 38 H 11.859225 9.957875 9.806450 4.102644 5.627230 39 H 13.964180 12.180583 11.887454 5.843177 3.487070 40 H 12.529883 11.279819 10.551528 4.847625 3.489266 41 H 10.106935 8.806843 8.110543 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952369 12.116578 43 H 4.151386 2.776221 2.082902 5.064222 12.354616 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612090 1.516165 0.000000 15 C 4.733865 4.148410 2.692118 1.562800 0.000000 16 C 5.135424 5.062737 3.899768 2.590203 1.481175 17 C 5.873290 5.756841 4.988720 3.820901 2.452508 18 C 6.446927 5.898192 5.303716 4.366318 2.817750 19 C 5.908805 4.980176 4.497921 3.874426 2.430282 20 C 4.962123 3.929152 3.172672 2.669600 1.471204 21 C 5.507348 4.805585 2.594816 1.469419 1.578237 22 C 6.626136 6.180047 3.870023 2.618386 2.688002 23 C 8.501445 8.398476 6.064271 4.790683 4.901798 24 C 8.810889 8.385423 6.021025 4.834206 4.745744 25 C 10.214052 9.657923 7.295286 6.185319 5.980044 26 C 11.294252 10.884064 8.492247 7.339924 7.191223 27 C 12.587412 12.074359 9.688760 8.585267 8.365407 28 C 12.907223 12.178738 9.850795 8.844017 8.517361 29 C 11.982254 11.103916 8.846878 7.919592 7.529602 30 C 10.617994 9.800988 7.521613 6.551886 6.203150 31 C 14.304297 13.514308 11.206620 10.236482 9.873622 32 H 1.080538 3.135850 4.464263 4.895190 5.516720 33 H 3.149723 1.079865 2.881252 4.052964 4.429361 34 H 5.197868 5.478165 4.174150 2.767360 2.220291 35 H 7.509687 6.948076 6.340769 5.367477 3.807617 36 H 5.982678 4.912565 2.752881 2.177942 2.208630 37 H 9.265398 9.315594 7.003101 5.730341 5.880437 38 H 11.218146 11.004190 8.611653 7.405237 7.360584 39 H 13.435036 13.015384 10.612770 9.482982 9.299240 40 H 12.413949 11.378517 9.215781 8.391882 7.930382 41 H 9.946791 8.985449 6.790957 5.916724 5.504266 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891547 3.182354 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070467 3.646716 2.647993 22 C 3.122326 4.173995 4.696523 4.618986 3.883264 23 C 4.786217 5.660615 6.399991 6.679882 6.159910 24 C 4.871953 5.629632 6.067503 6.226506 5.782661 25 C 6.121232 6.705885 6.956760 7.135492 6.839550 26 C 7.173888 7.732673 8.093632 8.394689 8.132288 27 C 8.379954 8.837832 9.065701 9.362241 9.189581 28 C 8.676014 9.047801 9.053150 9.244823 9.144815 29 C 7.835519 8.194366 8.058024 8.123296 8.022584 30 C 6.531783 6.990837 6.951260 6.992649 6.791925 31 C 10.036803 10.337417 10.259335 10.453228 10.421484 32 H 5.687595 6.360055 7.060148 6.670669 5.822036 33 H 5.510833 6.108036 5.998479 4.906504 3.911560 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391351 4.388034 3.711104 2.720455 37 H 5.619648 6.443300 7.270274 7.651875 7.172022 38 H 7.210834 7.831702 8.374997 8.754513 8.441045 39 H 9.229871 9.681151 9.979895 10.342295 10.178093 40 H 8.337657 8.617743 8.304361 8.276599 8.242193 41 H 5.999887 6.446930 6.264147 6.158233 5.942552 42 H 4.300111 5.231666 5.249864 4.237855 2.939466 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511396 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339476 7.346274 9.049096 9.481732 10.915905 33 H 5.014359 6.460993 8.788461 8.611996 9.788725 34 H 2.959986 3.087637 4.335751 4.719757 6.058507 35 H 4.902218 5.340559 6.806805 6.389186 7.097584 36 H 1.084787 2.123878 4.473734 3.903870 4.933683 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307096 4.853333 2.725980 2.737202 2.160120 39 H 8.228263 6.870286 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402271 41 H 4.453723 3.723102 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478418 6.206918 7.348783 43 H 3.054079 4.067474 6.032205 6.075725 7.344302 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252100 13.650155 12.783020 11.407894 33 H 11.075736 12.195940 12.177819 11.026687 9.779155 34 H 6.969122 8.247121 8.713376 8.012092 6.689598 35 H 8.171623 9.030374 8.948851 7.984196 7.003336 36 H 6.264247 7.322204 7.297135 6.197566 4.909166 37 H 2.913293 4.249066 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628220 9.735045 9.742238 8.635575 7.371062 43 H 8.468427 9.671511 9.894822 8.958939 7.647849 31 32 33 34 35 31 C 0.000000 32 H 15.061733 0.000000 33 H 13.464776 4.164851 0.000000 34 H 10.104923 5.615484 6.075235 0.000000 35 H 10.069695 8.092442 6.992948 4.187331 0.000000 36 H 8.611035 6.910830 4.891506 3.968932 5.151654 37 H 6.630390 9.733333 9.761091 5.043113 7.621768 38 H 4.579740 11.774682 11.296372 6.846392 8.505926 39 H 2.672691 14.056939 13.177977 9.017500 9.920790 40 H 2.673502 13.263420 11.200757 8.633084 8.174198 41 H 4.595033 10.788733 8.889292 6.303732 6.365064 42 H 11.044040 5.197641 2.576499 4.785607 6.232283 43 H 11.248714 4.794996 3.549553 4.771994 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628222 2.245094 0.000000 39 H 8.326092 4.696558 2.451927 0.000000 40 H 6.506350 6.336504 4.950084 4.296197 0.000000 41 H 4.089996 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481379 8.878861 10.711924 8.882059 43 H 3.188509 6.905888 8.533038 10.555695 9.373294 41 42 43 41 H 0.000000 42 H 6.532770 0.000000 43 H 6.992893 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193385 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8026785588 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000011 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2470 2418. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1184 247. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 Conv=0.40D-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 -0.000001052 0.000000198 -0.000000411 2 9 0.000000637 0.000001981 -0.000000389 3 9 0.000001336 -0.000000205 0.000000546 4 8 -0.000000523 -0.000000123 -0.000000199 5 1 -0.000000575 -0.000000126 -0.000000217 6 7 0.000000687 -0.000000492 0.000000490 7 7 -0.000000124 -0.000000330 0.000000046 8 7 0.000000221 -0.000000665 0.000000393 9 7 -0.000000230 -0.000000175 -0.000000112 10 7 -0.000000393 -0.000000150 0.000000002 11 6 0.000000178 -0.000000268 0.000000106 12 6 0.000000819 -0.000000731 0.000000391 13 6 0.000000268 -0.000000868 0.000000349 14 6 -0.000000075 -0.000000291 0.000000146 15 6 0.000000522 0.000000181 0.000000102 16 6 0.000000254 0.000000884 -0.000000156 17 6 0.000000617 0.000001257 -0.000000162 18 6 0.000001323 0.000001286 0.000000098 19 6 0.000001552 0.000000641 0.000000344 20 6 0.000001110 0.000000230 0.000000288 21 6 0.000000121 -0.000000241 0.000000091 22 6 -0.000000297 -0.000000119 -0.000000104 23 6 -0.000001201 0.000000133 -0.000000469 24 6 -0.000000706 -0.000000029 -0.000000208 25 6 -0.000000637 -0.000000063 -0.000000202 26 6 -0.000001110 0.000000111 -0.000000382 27 6 -0.000000987 0.000000106 -0.000000366 28 6 -0.000000502 -0.000000091 -0.000000097 29 6 -0.000000083 -0.000000312 0.000000080 30 6 -0.000000097 -0.000000181 0.000000071 31 6 -0.000000371 -0.000000235 -0.000000269 32 1 -0.000000082 -0.000000018 -0.000000017 33 1 0.000001171 -0.000000944 0.000000716 34 1 -0.000000198 0.000000931 -0.000000336 35 1 0.000001551 0.000001576 0.000000053 36 1 0.000000380 -0.000000616 0.000000346 37 1 -0.000001612 0.000000333 -0.000000648 38 1 -0.000001484 0.000000247 -0.000000605 39 1 -0.000001355 0.000000187 -0.000000542 40 1 0.000000353 -0.000000414 0.000000246 41 1 0.000000227 -0.000000347 0.000000176 42 1 0.000000578 -0.000001042 0.000000518 43 1 -0.000000215 -0.000001207 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001981 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000049 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 104 106 203 DE= 1.77D-11 DEPred=-1.11D-12 R=-1.59D+01 Trust test=-1.59D+01 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00193 0.00263 0.00368 0.00456 0.00793 Eigenvalues --- 0.01119 0.01322 0.01562 0.01653 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02048 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02491 0.02537 0.02594 0.02611 0.02777 Eigenvalues --- 0.03464 0.03680 0.03923 0.04928 0.05616 Eigenvalues --- 0.05772 0.05968 0.06579 0.06744 0.07544 Eigenvalues --- 0.08022 0.08593 0.09210 0.10102 0.11878 Eigenvalues --- 0.13098 0.13551 0.15277 0.15731 0.15867 Eigenvalues --- 0.15909 0.15969 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17680 0.19521 0.20680 0.21231 Eigenvalues --- 0.22001 0.22297 0.22557 0.23001 0.23541 Eigenvalues --- 0.24025 0.24109 0.24414 0.24909 0.24982 Eigenvalues --- 0.25043 0.25890 0.26060 0.27167 0.28640 Eigenvalues --- 0.28898 0.29810 0.31117 0.31744 0.32420 Eigenvalues --- 0.33163 0.33927 0.34436 0.34781 0.35056 Eigenvalues --- 0.35194 0.35301 0.35381 0.35469 0.35492 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35992 Eigenvalues --- 0.36073 0.36290 0.36565 0.40182 0.42385 Eigenvalues --- 0.42736 0.43372 0.45355 0.46299 0.46412 Eigenvalues --- 0.47079 0.48395 0.48814 0.49118 0.49796 Eigenvalues --- 0.51007 0.51752 0.51822 0.53656 0.54931 Eigenvalues --- 0.55466 0.56035 0.59103 0.59876 0.62480 Eigenvalues --- 0.64871 0.68385 1.20978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-6.30485607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92545108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 -0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 -0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 -0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 -0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28106 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 A26 2.03505 -0.00000 0.00000 -0.00000 -0.00000 2.03505 A27 2.15078 0.00000 0.00000 -0.00000 -0.00000 2.15078 A28 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A29 2.08160 0.00000 0.00000 -0.00000 -0.00000 2.08160 A30 2.10304 -0.00000 0.00000 0.00000 0.00000 2.10304 A31 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A32 2.08177 0.00000 0.00000 -0.00000 -0.00000 2.08177 A33 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A34 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A35 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A36 2.08495 0.00000 0.00000 -0.00000 -0.00000 2.08495 A37 2.02556 -0.00000 0.00000 0.00000 0.00000 2.02556 A38 2.06505 0.00000 0.00000 -0.00000 -0.00000 2.06505 A39 2.17560 0.00000 0.00000 0.00000 0.00000 2.17560 A40 2.14205 0.00000 0.00000 0.00000 0.00000 2.14205 A41 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 A42 2.11906 -0.00000 0.00000 -0.00000 -0.00000 2.11906 A43 2.09840 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A44 2.18862 -0.00000 0.00000 -0.00000 -0.00000 2.18862 A45 2.02805 0.00000 0.00000 0.00000 0.00000 2.02806 A46 2.15008 0.00000 0.00000 -0.00000 -0.00000 2.15008 A47 1.93212 -0.00000 0.00000 0.00000 0.00000 1.93212 A48 1.93849 -0.00000 0.00000 0.00000 0.00000 1.93849 A49 1.98904 -0.00000 0.00000 -0.00000 -0.00000 1.98904 A50 2.19543 -0.00000 0.00000 -0.00000 -0.00000 2.19543 A51 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A52 1.93426 -0.00000 0.00000 -0.00000 -0.00000 1.93426 A53 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A54 2.24818 -0.00000 0.00000 -0.00000 -0.00000 2.24818 A55 1.99302 -0.00000 0.00000 -0.00000 -0.00000 1.99302 A56 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A57 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A58 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A59 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A60 2.07396 -0.00000 0.00000 0.00000 0.00000 2.07396 A61 2.10898 -0.00000 0.00000 0.00000 0.00000 2.10898 A62 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A63 2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 A64 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A66 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A67 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A69 2.09607 0.00000 0.00000 0.00000 0.00000 2.09607 A70 2.09108 0.00000 0.00000 0.00000 0.00000 2.09108 A71 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A74 2.07541 -0.00000 0.00000 0.00000 0.00000 2.07542 A75 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A76 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 A77 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D2 3.12739 -0.00000 0.00000 -0.00001 -0.00001 3.12738 D3 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D4 3.13822 0.00000 0.00000 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0.00000 0.00000 0.00000 2.45232 D42 -0.07057 -0.00000 0.00000 0.00000 0.00000 -0.07057 D43 0.09847 0.00000 0.00000 -0.00000 -0.00000 0.09847 D44 2.66864 0.00000 0.00000 -0.00000 -0.00000 2.66864 D45 -2.35732 0.00000 0.00000 -0.00000 -0.00000 -2.35732 D46 0.21285 0.00000 0.00000 -0.00000 -0.00000 0.21285 D47 -2.86660 -0.00000 0.00000 0.00001 0.00001 -2.86659 D48 0.28901 -0.00000 0.00000 0.00001 0.00001 0.28901 D49 -0.27285 0.00000 0.00000 0.00000 0.00000 -0.27285 D50 2.88275 0.00000 0.00000 0.00000 0.00000 2.88276 D51 2.30172 -0.00000 0.00000 0.00001 0.00001 2.30173 D52 -0.82586 -0.00000 0.00000 0.00001 0.00001 -0.82586 D53 0.05896 -0.00000 0.00000 -0.00001 -0.00001 0.05896 D54 3.05693 -0.00000 0.00000 -0.00001 -0.00001 3.05693 D55 -2.49214 -0.00000 0.00000 -0.00000 -0.00000 -2.49214 D56 0.50583 -0.00000 0.00000 -0.00000 -0.00000 0.50583 D57 1.22439 -0.00000 0.00000 -0.00001 -0.00001 1.22438 D58 -2.06083 0.00000 0.00000 -0.00000 -0.00000 -2.06083 D59 -0.20589 0.00000 0.00000 0.00000 0.00000 -0.20589 D60 -2.56108 0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 -0.00000 -0.00000 -0.20196 D65 -0.02055 -0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 0.00000 0.00000 -0.00000 -0.00000 -2.83982 D68 0.48939 0.00000 0.00000 -0.00000 -0.00000 0.48939 D69 0.49329 -0.00000 0.00000 0.00000 0.00000 0.49329 D70 -2.46068 -0.00000 0.00000 -0.00000 -0.00000 -2.46068 D71 -0.26551 0.00000 0.00000 -0.00000 -0.00000 -0.26551 D72 2.67514 0.00000 0.00000 -0.00000 -0.00000 2.67514 D73 2.74838 0.00000 0.00000 0.00000 0.00000 2.74838 D74 -0.24435 -0.00000 0.00000 0.00000 0.00000 -0.24435 D75 -0.10659 0.00000 0.00000 0.00002 0.00002 -0.10657 D76 3.00916 0.00000 0.00000 0.00002 0.00002 3.00918 D77 1.22914 0.00000 0.00000 0.00002 0.00002 1.22916 D78 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-0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00001 -0.00001 3.13993 D100 -0.00104 -0.00000 0.00000 -0.00001 -0.00001 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000398 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.744411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704803 5.287707 7.303587 2 9 0 -1.133232 7.890985 3.766147 3 9 0 3.822606 9.715659 3.919589 4 8 0 3.136759 5.682792 4.877084 5 1 0 3.383836 5.429996 3.961531 6 7 0 5.344239 7.383666 0.976039 7 7 0 4.519312 5.987257 2.532653 8 7 0 5.005883 7.108923 3.116840 9 7 0 2.010132 7.549705 8.469476 10 7 0 -0.422631 9.362528 15.450263 11 6 0 4.742435 6.202939 1.250424 12 6 0 5.487712 7.927058 2.170917 13 6 0 4.928925 7.269545 4.559359 14 6 0 3.522458 6.995622 5.054910 15 6 0 2.376022 8.048015 4.911737 16 6 0 1.037596 7.525831 4.551432 17 6 0 0.081577 8.356604 4.102359 18 6 0 0.274810 9.788494 4.207923 19 6 0 1.550905 10.216000 4.186965 20 6 0 2.585969 9.400619 4.372453 21 6 0 3.025146 7.624229 6.286464 22 6 0 2.275309 6.935002 7.356407 23 6 0 1.066982 5.490193 8.883088 24 6 0 1.322292 6.746500 9.352207 25 6 0 0.939914 7.292736 10.667430 26 6 0 0.257194 6.517369 11.611110 27 6 0 -0.095428 7.044532 12.840492 28 6 0 0.232998 8.368268 13.148856 29 6 0 0.915161 9.152644 12.215168 30 6 0 1.262802 8.615135 10.987736 31 6 0 -0.129885 8.918744 14.422280 32 1 0 4.461201 5.483685 0.494683 33 1 0 5.921489 8.890489 2.393956 34 1 0 0.833426 6.470137 4.665994 35 1 0 -0.580697 10.406746 4.473378 36 1 0 3.628632 8.430180 6.690209 37 1 0 0.550492 4.677661 9.371305 38 1 0 -0.004094 5.489100 11.389832 39 1 0 -0.624118 6.436028 13.564882 40 1 0 1.169457 10.178707 12.454586 41 1 0 1.791031 9.216237 10.258638 42 1 0 5.264843 8.271427 4.807238 43 1 0 5.590740 6.540302 5.033373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229243 0.000000 3 F 5.961819 5.283305 0.000000 4 O 2.845085 4.933874 4.201332 0.000000 5 H 3.742825 5.147674 4.308269 0.981424 0.000000 6 N 7.594499 7.071048 4.051919 4.794174 4.071016 7 N 5.583248 6.090726 4.038560 2.738707 1.908282 8 N 5.634075 6.222696 2.973150 2.936994 2.482606 9 N 2.563037 5.667319 5.355174 4.202372 5.167379 10 N 9.354062 11.797837 12.292403 11.747418 12.725760 11 C 6.834153 6.610736 4.506632 4.000177 3.129430 12 C 6.900788 6.810504 3.004917 4.229308 3.723964 13 C 4.674766 6.145334 2.759840 2.414663 2.475609 14 C 3.358183 4.913047 2.962708 1.379822 1.914649 15 C 3.713594 3.694848 2.420330 2.484793 2.961858 16 C 3.609532 2.337200 3.598729 2.812353 3.200837 17 C 4.722378 1.343727 3.984436 4.133231 4.414723 18 C 5.646690 2.403808 3.560238 5.049289 5.359409 19 C 5.833103 3.575944 2.341464 4.851924 5.129941 20 C 5.126797 4.059441 1.354107 3.792130 4.070786 21 C 2.870049 4.869832 3.257625 2.401663 3.216929 22 C 1.744090 5.042025 4.683790 2.908120 3.875443 23 C 1.715412 6.065296 7.077029 4.513218 5.439960 24 C 2.543862 6.208342 6.676886 4.944743 5.919674 25 C 3.990067 7.230736 7.727471 6.398917 7.376425 26 C 4.707695 8.084772 9.060944 7.371262 8.335126 27 C 6.081495 9.172636 10.102891 8.701564 9.672019 28 C 6.769286 9.493662 9.994004 9.168741 10.147324 29 C 6.299595 8.784854 8.808340 8.415631 9.384828 30 C 4.983984 7.643084 7.597529 7.032099 8.000717 31 C 8.199164 10.752496 11.250056 10.594957 11.573456 32 H 7.348286 6.913411 5.481550 4.582492 3.630789 33 H 7.407089 7.256101 2.722824 4.920362 4.568587 34 H 3.018996 2.587717 4.475011 2.443320 2.843018 35 H 6.279980 2.671053 4.491476 6.024798 6.383381 36 H 3.735303 5.613931 3.060460 3.328287 4.062846 37 H 2.445413 6.676688 8.112296 5.281769 6.153008 38 H 4.433766 8.072458 9.397444 7.233143 8.164633 39 H 6.778372 9.919239 11.115800 9.496809 10.454672 40 H 7.123290 9.274967 8.949848 9.027849 9.979265 41 H 4.916616 7.242931 6.675347 6.577031 7.518392 42 H 5.273351 6.493379 2.225708 3.351813 3.511002 43 H 4.671550 6.974382 3.801276 2.604184 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631976 6.149758 0.000000 10 N 15.705918 14.236570 13.662387 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436851 12 C 1.320452 2.198062 1.340252 7.204707 14.605950 13 C 3.609113 2.433019 1.453472 4.887419 12.313876 14 C 4.484045 2.893493 2.443256 3.775367 11.367908 15 C 4.974072 3.807947 3.319596 3.611051 10.982756 16 C 5.599181 4.308716 4.240185 4.037011 11.148553 17 C 6.198073 5.269846 5.174625 4.841705 11.403553 18 C 6.475136 5.939001 5.545594 5.117065 11.272005 19 C 5.720275 5.424985 4.768225 5.065561 11.466697 20 C 4.817861 4.332865 3.561518 4.532446 11.479155 21 C 5.799714 4.359279 3.772980 2.408598 9.944046 22 C 7.094274 5.403922 5.045811 1.298885 8.870303 23 C 9.187034 7.245253 7.168322 2.302650 7.767993 24 C 9.313551 7.569921 7.251206 1.377489 6.861097 25 C 10.645629 8.982815 8.577720 2.458129 5.386656 26 C 11.820882 10.043160 9.749492 3.742776 4.826613 27 C 13.056425 11.343069 10.980752 4.877947 3.505863 28 C 13.239023 11.693823 11.180685 5.071967 2.591308 29 C 12.209179 10.805586 10.182847 4.218837 3.507076 30 C 10.881578 9.433931 8.844791 2.834657 4.828398 31 C 14.598764 13.098546 12.548487 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594969 16.203907 33 H 2.148074 3.227087 2.129524 7.349038 14.523699 34 H 5.898961 4.286032 4.496367 4.125116 11.235839 35 H 7.515002 7.021993 6.627647 5.553726 11.027574 36 H 6.057247 4.903719 4.051111 2.561361 9.696420 37 H 10.039072 8.014596 8.054804 3.345517 7.736193 38 H 11.859222 9.957861 9.806431 4.102643 5.627230 39 H 13.964179 12.180573 11.887442 5.843177 3.487070 40 H 12.529889 11.279829 10.551551 4.847627 3.489266 41 H 10.106941 8.806854 8.110568 2.454880 5.645766 42 H 3.933511 3.308623 2.067830 4.952374 12.116594 43 H 4.151383 2.776224 2.082903 5.064233 12.354643 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612093 1.516165 0.000000 15 C 4.733860 4.148414 2.692118 1.562800 0.000000 16 C 5.135420 5.062744 3.899768 2.590203 1.481175 17 C 5.873279 5.756846 4.988720 3.820901 2.452508 18 C 6.446913 5.898194 5.303716 4.366319 2.817750 19 C 5.908790 4.980177 4.497921 3.874426 2.430282 20 C 4.962114 3.929155 3.172672 2.669600 1.471204 21 C 5.507346 4.805587 2.594816 1.469419 1.578237 22 C 6.626135 6.180049 3.870023 2.618385 2.688001 23 C 8.501443 8.398476 6.064267 4.790681 4.901802 24 C 8.810887 8.385426 6.021027 4.834206 4.745741 25 C 10.214051 9.657927 7.295291 6.185320 5.980037 26 C 11.294250 10.884061 8.492234 7.339920 7.191238 27 C 12.587410 12.074358 9.688752 8.585265 8.365417 28 C 12.907222 12.178745 9.850807 8.844019 8.517350 29 C 11.982254 11.103930 8.846908 7.919598 7.529570 30 C 10.617994 9.801001 7.521643 6.551893 6.203116 31 C 14.304297 13.514316 11.206633 10.236485 9.873610 32 H 1.080538 3.135850 4.464264 4.895188 5.516713 33 H 3.149724 1.079865 2.881252 4.052968 4.429370 34 H 5.197871 5.478175 4.174151 2.767360 2.220290 35 H 7.509672 6.948077 6.340769 5.367478 3.807618 36 H 5.982677 4.912566 2.752881 2.177942 2.208630 37 H 9.265396 9.315595 7.003097 5.730339 5.880441 38 H 11.218142 11.004179 8.611622 7.405229 7.360619 39 H 13.435033 13.015378 10.612751 9.482977 9.299261 40 H 12.413950 11.378537 9.215825 8.391891 7.930335 41 H 9.946793 8.985470 6.791007 5.916735 5.504208 42 H 4.147588 2.668042 1.085381 2.173689 2.899331 43 H 3.891547 3.182351 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726701 2.349250 1.330643 0.000000 21 C 2.640147 3.737818 4.070470 3.646719 2.647995 22 C 3.122322 4.173995 4.696527 4.618990 3.883266 23 C 4.786222 5.660627 6.400007 6.679895 6.159917 24 C 4.871945 5.629628 6.067504 6.226509 5.782661 25 C 6.121217 6.705871 6.956752 7.135488 6.839546 26 C 7.173916 7.732720 8.093686 8.394729 8.132311 27 C 8.379970 8.837863 9.065741 9.362272 9.189598 28 C 8.675989 9.047772 9.053126 9.244808 9.144806 29 C 7.835455 8.194279 8.057936 8.123234 8.022548 30 C 6.531716 6.990747 6.951171 6.992586 6.791887 31 C 10.036775 10.337382 10.259305 10.453210 10.421472 32 H 5.687587 6.360039 7.060128 6.670650 5.822024 33 H 5.510844 6.108047 5.998489 4.906512 3.911569 34 H 1.081342 2.107538 3.396083 3.843921 3.427141 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391353 4.388039 3.711109 2.720458 37 H 5.619654 6.443313 7.270291 7.651888 7.172030 38 H 7.210902 7.831805 8.375106 8.754592 8.441091 39 H 9.229910 9.681217 9.979969 10.342352 10.178124 40 H 8.337564 8.617611 8.304222 8.276499 8.242135 41 H 5.999778 6.446780 6.263989 6.158116 5.942482 42 H 4.300113 5.231668 5.249867 4.237858 2.939469 43 H 4.683445 5.875084 6.284205 5.526973 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615093 2.219683 1.365124 0.000000 25 C 4.863223 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445946 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821649 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346271 9.049094 9.481729 10.915901 33 H 5.014363 6.460996 8.788463 8.612001 9.788732 34 H 2.959981 3.087628 4.335749 4.719742 6.058485 35 H 4.902223 5.340565 6.806826 6.389189 7.097576 36 H 1.084787 2.123879 4.473734 3.903872 4.933687 37 H 4.931776 3.482872 1.079503 2.208197 2.944521 38 H 6.307094 4.853332 2.725981 2.737201 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929261 6.142960 5.894766 4.629056 3.402270 41 H 4.453728 3.723104 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478414 6.206919 7.348788 43 H 3.054081 4.067476 6.032199 6.075730 7.344313 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252098 13.650151 12.783013 11.407888 33 H 11.075733 12.195940 12.177829 11.026706 9.779174 34 H 6.969140 8.247128 8.713345 8.012026 6.689530 35 H 8.171691 9.030424 8.948822 7.984089 7.003230 36 H 6.264241 7.322201 7.297143 6.197585 4.909186 37 H 2.913292 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628206 9.735037 9.742250 8.635607 7.371094 43 H 8.468404 9.671498 9.894844 8.958993 7.647904 31 32 33 34 35 31 C 0.000000 32 H 15.061728 0.000000 33 H 13.464788 4.164852 0.000000 34 H 10.104888 5.615485 6.075248 0.000000 35 H 10.069659 8.092421 6.992957 4.187330 0.000000 36 H 8.611044 6.910828 4.891509 3.968928 5.151661 37 H 6.630388 9.733331 9.761092 5.043111 7.621790 38 H 4.579740 11.774683 11.296361 6.846450 8.506060 39 H 2.672691 14.056939 13.177972 9.017528 9.920884 40 H 2.673503 13.263411 11.200785 8.632993 8.174027 41 H 4.595034 10.788724 8.889321 6.303629 6.364876 42 H 11.044055 5.197641 2.576500 4.785608 6.232286 43 H 11.248739 4.794997 3.549548 4.771994 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628206 2.245095 0.000000 39 H 8.326083 4.696558 2.451927 0.000000 40 H 6.506376 6.336501 4.950084 4.296197 0.000000 41 H 4.090031 4.788002 4.288778 4.949116 2.476871 42 H 2.499593 7.481374 8.878828 10.711903 8.882107 43 H 3.188512 6.905881 8.532981 10.555661 9.373374 41 42 43 41 H 0.000000 42 H 6.532825 0.000000 43 H 6.992983 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193393 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8030729140 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000058 0.000050 -0.000032 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1681 194. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001076 0.000000027 -0.000000416 2 9 0.000000370 0.000001821 -0.000000384 3 9 0.000001159 -0.000000500 0.000000612 4 8 -0.000000667 -0.000000115 -0.000000098 5 1 -0.000000513 0.000000011 -0.000000033 6 7 0.000000779 -0.000000396 0.000000121 7 7 -0.000000127 -0.000000416 0.000000196 8 7 0.000000569 -0.000000767 0.000000015 9 7 -0.000000199 -0.000000139 0.000000200 10 7 -0.000000396 -0.000000150 -0.000000003 11 6 0.000000155 -0.000000121 0.000000276 12 6 0.000000595 -0.000000754 0.000000676 13 6 -0.000000093 -0.000000776 0.000000238 14 6 0.000000163 -0.000000406 0.000000029 15 6 0.000000405 0.000000519 -0.000000003 16 6 0.000000358 0.000000749 -0.000000183 17 6 0.000000852 0.000001501 -0.000000150 18 6 0.000001300 0.000001136 0.000000010 19 6 0.000001605 0.000000888 0.000000342 20 6 0.000001281 0.000000095 0.000000407 21 6 0.000000013 -0.000000386 0.000000259 22 6 -0.000000428 -0.000000184 -0.000000081 23 6 -0.000001169 0.000000269 -0.000000493 24 6 -0.000000638 0.000000031 -0.000000349 25 6 -0.000000620 0.000000022 -0.000000222 26 6 -0.000001069 0.000000086 -0.000000463 27 6 -0.000001090 0.000000104 -0.000000347 28 6 -0.000000499 -0.000000152 -0.000000183 29 6 -0.000000002 -0.000000193 0.000000151 30 6 -0.000000123 -0.000000340 -0.000000030 31 6 -0.000000393 -0.000000172 -0.000000158 32 1 -0.000000034 -0.000000008 -0.000000012 33 1 0.000001205 -0.000000998 0.000000677 34 1 -0.000000175 0.000000896 -0.000000399 35 1 0.000001536 0.000001602 0.000000102 36 1 0.000000409 -0.000000593 0.000000279 37 1 -0.000001586 0.000000315 -0.000000718 38 1 -0.000001529 0.000000260 -0.000000608 39 1 -0.000001405 0.000000198 -0.000000567 40 1 0.000000407 -0.000000435 0.000000264 41 1 0.000000289 -0.000000343 0.000000219 42 1 0.000000604 -0.000000978 0.000000511 43 1 -0.000000223 -0.000001208 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001821 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000071 Search for a local minimum. Step number 204 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 106 204 DE= 1.00D-11 DEPred=-4.74D-11 R=-2.11D-01 Trust test=-2.11D-01 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00171 0.00264 0.00367 0.00456 0.00791 Eigenvalues --- 0.01121 0.01322 0.01562 0.01653 0.01832 Eigenvalues --- 0.01894 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02278 0.02330 0.02425 Eigenvalues --- 0.02490 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03446 0.03694 0.03922 0.04916 0.05617 Eigenvalues --- 0.05773 0.05968 0.06578 0.06743 0.07546 Eigenvalues --- 0.08030 0.08593 0.09221 0.10112 0.11878 Eigenvalues --- 0.13099 0.13548 0.15276 0.15732 0.15866 Eigenvalues --- 0.15909 0.15970 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17687 0.19518 0.20679 0.21256 Eigenvalues --- 0.22000 0.22297 0.22556 0.23013 0.23544 Eigenvalues --- 0.24030 0.24112 0.24413 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26056 0.27164 0.28653 Eigenvalues --- 0.28907 0.29822 0.31108 0.31748 0.32423 Eigenvalues --- 0.33163 0.33915 0.34435 0.34784 0.35057 Eigenvalues --- 0.35187 0.35302 0.35382 0.35469 0.35495 Eigenvalues --- 0.35508 0.35606 0.35676 0.35890 0.35994 Eigenvalues --- 0.36073 0.36293 0.36554 0.40178 0.42382 Eigenvalues --- 0.42736 0.43360 0.45306 0.46301 0.46396 Eigenvalues --- 0.47075 0.48394 0.48801 0.49098 0.49793 Eigenvalues --- 0.51015 0.51746 0.51822 0.53678 0.54931 Eigenvalues --- 0.55564 0.56044 0.59086 0.59876 0.62231 Eigenvalues --- 0.64878 0.68372 1.21253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.90255408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66667 0.33333 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 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0.00000 -0.00000 0.00000 -0.00000 0.00182 D91 0.00068 0.00000 -0.00000 0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D93 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D96 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 -0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D99 3.13993 -0.00000 0.00000 -0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.241451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704799 5.287710 7.303586 2 9 0 -1.133237 7.890963 3.766142 3 9 0 3.822591 9.715661 3.919582 4 8 0 3.136766 5.682794 4.877088 5 1 0 3.383849 5.429995 3.961537 6 7 0 5.344242 7.383668 0.976040 7 7 0 4.519328 5.987256 2.532659 8 7 0 5.005887 7.108929 3.116843 9 7 0 2.010131 7.549708 8.469476 10 7 0 -0.422617 9.362525 15.450270 11 6 0 4.742449 6.202936 1.250429 12 6 0 5.487709 7.927065 2.170917 13 6 0 4.928924 7.269557 4.559360 14 6 0 3.522457 6.995627 5.054910 15 6 0 2.376016 8.048012 4.911733 16 6 0 1.037593 7.525821 4.551427 17 6 0 0.081570 8.356589 4.102354 18 6 0 0.274795 9.788481 4.207918 19 6 0 1.550888 10.215993 4.186960 20 6 0 2.585956 9.400617 4.372448 21 6 0 3.025140 7.624233 6.286463 22 6 0 2.275306 6.935005 7.356406 23 6 0 1.066979 5.490196 8.883086 24 6 0 1.322291 6.746503 9.352207 25 6 0 0.939915 7.292738 10.667430 26 6 0 0.257161 6.517382 11.611096 27 6 0 -0.095457 7.044544 12.840479 28 6 0 0.233006 8.368267 13.148860 29 6 0 0.915202 9.152632 12.215186 30 6 0 1.262839 8.615124 10.987753 31 6 0 -0.129874 8.918743 14.422285 32 1 0 4.461223 5.483676 0.494691 33 1 0 5.921476 8.890501 2.393953 34 1 0 0.833430 6.470126 4.665987 35 1 0 -0.580715 10.406728 4.473372 36 1 0 3.628622 8.430189 6.690206 37 1 0 0.550492 4.677663 9.371304 38 1 0 -0.004158 5.489124 11.389805 39 1 0 -0.624173 6.436050 13.564858 40 1 0 1.169526 10.178685 12.454616 41 1 0 1.791093 9.216217 10.258665 42 1 0 5.264835 8.271442 4.807236 43 1 0 5.590743 6.540321 5.033379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229233 0.000000 3 F 5.961818 5.283303 0.000000 4 O 2.845085 4.933876 4.201332 0.000000 5 H 3.742826 5.147680 4.308270 0.981423 0.000000 6 N 7.594499 7.071051 4.051919 4.794173 4.071016 7 N 5.583250 6.090736 4.038564 2.738708 1.908283 8 N 5.634078 6.222701 2.973152 2.936994 2.482606 9 N 2.563037 5.667324 5.355175 4.202371 5.167378 10 N 9.354062 11.797852 12.292406 11.747416 12.725760 11 C 6.834154 6.610744 4.506635 4.000177 3.129430 12 C 6.900788 6.810504 3.004916 4.229308 3.723963 13 C 4.674769 6.145335 2.759840 2.414663 2.475609 14 C 3.358184 4.913048 2.962708 1.379822 1.914649 15 C 3.713591 3.694848 2.420329 2.484793 2.961860 16 C 3.609527 2.337200 3.598727 2.812353 3.200840 17 C 4.722369 1.343727 3.984434 4.133232 4.414728 18 C 5.646681 2.403808 3.560238 5.049289 5.359413 19 C 5.833096 3.575944 2.341464 4.851925 5.129945 20 C 5.126793 4.059441 1.354107 3.792131 4.070788 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744090 5.042025 4.683791 2.908120 3.875443 23 C 1.715412 6.065291 7.077028 4.513218 5.439960 24 C 2.543862 6.208343 6.676886 4.944743 5.919673 25 C 3.990067 7.230741 7.727473 6.398917 7.376424 26 C 4.707695 8.084753 9.060942 7.371263 8.335127 27 C 6.081495 9.172623 10.102889 8.701565 9.672020 28 C 6.769286 9.493673 9.994006 9.168740 10.147323 29 C 6.299595 8.784888 8.808346 8.415628 9.384827 30 C 4.983984 7.643118 7.597536 7.032097 8.000715 31 C 8.199165 10.752509 11.250059 10.594955 11.573455 32 H 7.348287 6.913422 5.481553 4.582492 3.630790 33 H 7.407089 7.256098 2.722821 4.920361 4.568585 34 H 3.018993 2.587717 4.475009 2.443320 2.843020 35 H 6.279970 2.671053 4.491476 6.024798 6.383385 36 H 3.735304 5.613930 3.060461 3.328287 4.062845 37 H 2.445413 6.676682 8.112295 5.281769 6.153007 38 H 4.433767 8.072415 9.397438 7.233145 8.164634 39 H 6.778372 9.919211 11.115796 9.496810 10.454672 40 H 7.123290 9.275018 8.949858 9.027846 9.979262 41 H 4.916615 7.242987 6.675358 6.577027 7.518389 42 H 5.273354 6.493379 2.225706 3.351813 3.511002 43 H 4.671555 6.974384 3.801275 2.604185 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631977 6.149757 0.000000 10 N 15.705918 14.236570 13.662385 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204706 14.605947 13 C 3.609113 2.433019 1.453472 4.887416 12.313870 14 C 4.484045 2.893495 2.443257 3.775367 11.367907 15 C 4.974072 3.807951 3.319598 3.611054 10.982761 16 C 5.599181 4.308722 4.240187 4.037017 11.148563 17 C 6.198075 5.269855 5.174629 4.841710 11.403565 18 C 6.475141 5.939011 5.545599 5.117067 11.272014 19 C 5.720280 5.424994 4.768230 5.065562 11.466702 20 C 4.817863 4.332871 3.561522 4.532447 11.479159 21 C 5.799715 4.359281 3.772981 2.408598 9.944046 22 C 7.094274 5.403924 5.045811 1.298885 8.870303 23 C 9.187034 7.245254 7.168323 2.302650 7.767993 24 C 9.313551 7.569922 7.251206 1.377489 6.861097 25 C 10.645628 8.982816 8.577720 2.458129 5.386656 26 C 11.820882 10.043162 9.749495 3.742776 4.826613 27 C 13.056425 11.343071 10.980754 4.877947 3.505863 28 C 13.239022 11.693823 11.180684 5.071967 2.591308 29 C 12.209178 10.805584 10.182842 4.218836 3.507076 30 C 10.881577 9.433929 8.844787 2.834656 4.828398 31 C 14.598763 13.098545 12.548485 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203909 33 H 2.148074 3.227087 2.129524 7.349036 14.523696 34 H 5.898957 4.286035 4.496367 4.125124 11.235852 35 H 7.515007 7.022003 6.627652 5.553727 11.027585 36 H 6.057247 4.903720 4.051112 2.561359 9.696417 37 H 10.039072 8.014597 8.054805 3.345517 7.736194 38 H 11.859223 9.957865 9.806437 4.102643 5.627230 39 H 13.964179 12.180576 11.887446 5.843177 3.487070 40 H 12.529887 11.279826 10.551544 4.847626 3.489266 41 H 10.106940 8.806851 8.110560 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952373 12.116589 43 H 4.151385 2.776223 2.082903 5.064228 12.354632 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733863 4.148413 2.692118 1.562800 0.000000 16 C 5.135423 5.062741 3.899768 2.590203 1.481175 17 C 5.873287 5.756846 4.988721 3.820901 2.452508 18 C 6.446922 5.898195 5.303716 4.366319 2.817750 19 C 5.908799 4.980178 4.497921 3.874426 2.430282 20 C 4.962119 3.929155 3.172672 2.669600 1.471204 21 C 5.507347 4.805587 2.594816 1.469419 1.578237 22 C 6.626135 6.180049 3.870023 2.618385 2.688002 23 C 8.501443 8.398476 6.064268 4.790681 4.901801 24 C 8.810888 8.385425 6.021026 4.834206 4.745742 25 C 10.214051 9.657926 7.295289 6.185320 5.980040 26 C 11.294250 10.884062 8.492238 7.339921 7.191233 27 C 12.587410 12.074359 9.688754 8.585265 8.365414 28 C 12.907222 12.178743 9.850803 8.844018 8.517354 29 C 11.982254 11.103926 8.846898 7.919596 7.529581 30 C 10.617995 9.800997 7.521633 6.551890 6.203128 31 C 14.304297 13.514313 11.206629 10.236484 9.873614 32 H 1.080538 3.135850 4.464264 4.895189 5.516717 33 H 3.149724 1.079865 2.881252 4.052966 4.429367 34 H 5.197871 5.478171 4.174151 2.767360 2.220291 35 H 7.509681 6.948078 6.340769 5.367478 3.807618 36 H 5.982678 4.912566 2.752881 2.177942 2.208630 37 H 9.265396 9.315594 7.003098 5.730339 5.880439 38 H 11.218143 11.004183 8.611632 7.405231 7.360608 39 H 13.435034 13.015380 10.612757 9.482979 9.299255 40 H 12.413950 11.378530 9.215810 8.391888 7.930351 41 H 9.946793 8.985463 6.790990 5.916731 5.504228 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737817 4.070469 3.646717 2.647994 22 C 3.122323 4.173994 4.696525 4.618988 3.883265 23 C 4.786221 5.660622 6.400001 6.679889 6.159914 24 C 4.871948 5.629628 6.067503 6.226507 5.782661 25 C 6.121223 6.705875 6.956753 7.135489 6.839547 26 C 7.173907 7.732704 8.093667 8.394715 8.132303 27 C 8.379965 8.837852 9.065726 9.362261 9.189593 28 C 8.675997 9.047780 9.053132 9.244812 9.144809 29 C 7.835477 8.194307 8.057963 8.123253 8.022559 30 C 6.531738 6.990776 6.951198 6.992605 6.791899 31 C 10.036785 10.337393 10.259313 10.453214 10.421476 32 H 5.687592 6.360049 7.060140 6.670661 5.822031 33 H 5.510840 6.108044 5.998486 4.906510 3.911566 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391351 4.388036 3.711106 2.720456 37 H 5.619652 6.443308 7.270284 7.651883 7.172027 38 H 7.210880 7.831771 8.375069 8.754566 8.441076 39 H 9.229898 9.681194 9.979944 10.342332 10.178114 40 H 8.337595 8.617654 8.304266 8.276531 8.242154 41 H 5.999814 6.446828 6.264040 6.158153 5.942505 42 H 4.300112 5.231667 5.249865 4.237856 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049094 9.481730 10.915903 33 H 5.014362 6.460995 8.788462 8.611999 9.788730 34 H 2.959983 3.087632 4.335751 4.719748 6.058494 35 H 4.902220 5.340561 6.806817 6.389186 7.097577 36 H 1.084787 2.123878 4.473734 3.903871 4.933686 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453726 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478416 6.206919 7.348787 43 H 3.054079 4.067474 6.032201 6.075727 7.344308 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252099 13.650153 12.783016 11.407890 33 H 11.075734 12.195940 12.177826 11.026700 9.779168 34 H 6.969136 8.247127 8.713356 8.012049 6.689554 35 H 8.171667 9.030406 8.948829 7.984122 7.003262 36 H 6.264243 7.322202 7.297140 6.197578 4.909179 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628211 9.735040 9.742246 8.635596 7.371084 43 H 8.468410 9.671501 9.894835 8.958973 7.647884 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464784 4.164851 0.000000 34 H 10.104901 5.615486 6.075243 0.000000 35 H 10.069668 8.092433 6.992954 4.187331 0.000000 36 H 8.611041 6.910829 4.891509 3.968930 5.151657 37 H 6.630389 9.733331 9.761092 5.043112 7.621781 38 H 4.579740 11.774682 11.296364 6.846432 8.506014 39 H 2.672691 14.056939 13.177973 9.017520 9.920851 40 H 2.673503 13.263415 11.200776 8.633024 8.174081 41 H 4.595034 10.788728 8.889311 6.303664 6.364935 42 H 11.044050 5.197641 2.576500 4.785608 6.232284 43 H 11.248729 4.794997 3.549550 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628211 2.245095 0.000000 39 H 8.326086 4.696558 2.451927 0.000000 40 H 6.506367 6.336502 4.950084 4.296198 0.000000 41 H 4.090019 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481376 8.878839 10.711910 8.882091 43 H 3.188510 6.905883 8.532999 10.555671 9.373346 41 42 43 41 H 0.000000 42 H 6.532807 0.000000 43 H 6.992952 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029015379 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000017 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3317 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2513 1754. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001058 0.000000136 -0.000000409 2 9 0.000000517 0.000001900 -0.000000400 3 9 0.000001371 -0.000000302 0.000000543 4 8 -0.000000597 -0.000000100 -0.000000127 5 1 -0.000000531 -0.000000054 -0.000000147 6 7 0.000000721 -0.000000461 0.000000380 7 7 -0.000000130 -0.000000378 0.000000068 8 7 0.000000379 -0.000000664 0.000000248 9 7 -0.000000199 -0.000000173 -0.000000028 10 7 -0.000000380 -0.000000170 -0.000000047 11 6 0.000000141 -0.000000247 0.000000159 12 6 0.000000752 -0.000000715 0.000000509 13 6 0.000000109 -0.000000853 0.000000297 14 6 0.000000032 -0.000000327 0.000000090 15 6 0.000000447 0.000000230 0.000000091 16 6 0.000000289 0.000000832 -0.000000175 17 6 0.000000762 0.000001406 -0.000000141 18 6 0.000001354 0.000001216 0.000000087 19 6 0.000001485 0.000000702 0.000000326 20 6 0.000001081 0.000000217 0.000000351 21 6 0.000000058 -0.000000322 0.000000160 22 6 -0.000000354 -0.000000117 -0.000000082 23 6 -0.000001182 0.000000178 -0.000000487 24 6 -0.000000684 -0.000000011 -0.000000272 25 6 -0.000000623 -0.000000029 -0.000000213 26 6 -0.000001120 0.000000098 -0.000000368 27 6 -0.000000995 0.000000269 -0.000000319 28 6 -0.000000527 -0.000000082 -0.000000046 29 6 -0.000000126 -0.000000353 0.000000224 30 6 -0.000000106 -0.000000200 0.000000063 31 6 -0.000000334 -0.000000280 -0.000000397 32 1 -0.000000061 -0.000000016 -0.000000020 33 1 0.000001185 -0.000000961 0.000000701 34 1 -0.000000181 0.000000927 -0.000000357 35 1 0.000001563 0.000001579 0.000000067 36 1 0.000000401 -0.000000600 0.000000308 37 1 -0.000001609 0.000000317 -0.000000667 38 1 -0.000001499 0.000000230 -0.000000618 39 1 -0.000001362 0.000000188 -0.000000579 40 1 0.000000374 -0.000000440 0.000000230 41 1 0.000000257 -0.000000343 0.000000177 42 1 0.000000590 -0.000001011 0.000000521 43 1 -0.000000210 -0.000001214 0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 RMS 0.000000631 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 0.000000034 Search for a local minimum. Step number 205 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 106 205 DE= 3.18D-11 DEPred=-1.24D-11 R=-2.56D+00 Trust test=-2.56D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.40677317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988010D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 -0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 -0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 -0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 -0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 0.00000 0.00000 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2.10098 A63 2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 A64 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A65 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A66 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A68 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A69 2.09607 -0.00000 0.00000 0.00000 0.00000 2.09607 A70 2.09108 0.00000 0.00000 0.00000 0.00000 2.09108 A71 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A74 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A75 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A76 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 A77 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D2 3.12739 -0.00000 0.00000 -0.00000 -0.00000 3.12738 D3 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D4 3.13822 0.00000 0.00000 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0.00000 2.45232 D42 -0.07057 -0.00000 0.00000 0.00000 0.00000 -0.07057 D43 0.09847 0.00000 0.00000 -0.00000 -0.00000 0.09847 D44 2.66864 0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35732 0.00000 0.00000 -0.00000 -0.00000 -2.35732 D46 0.21285 0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86659 0.00000 0.00000 0.00000 0.00000 -2.86659 D48 0.28901 0.00000 0.00000 0.00000 0.00000 0.28901 D49 -0.27285 -0.00000 0.00000 0.00000 0.00000 -0.27285 D50 2.88275 -0.00000 0.00000 0.00000 0.00000 2.88276 D51 2.30172 -0.00000 0.00000 0.00000 0.00000 2.30173 D52 -0.82586 -0.00000 0.00000 0.00000 0.00000 -0.82586 D53 0.05896 0.00000 0.00000 -0.00000 -0.00000 0.05896 D54 3.05693 0.00000 0.00000 -0.00000 -0.00000 3.05693 D55 -2.49214 0.00000 0.00000 -0.00000 -0.00000 -2.49214 D56 0.50583 0.00000 0.00000 -0.00000 -0.00000 0.50583 D57 1.22439 0.00000 0.00000 -0.00000 -0.00000 1.22438 D58 -2.06083 0.00000 0.00000 -0.00000 -0.00000 -2.06083 D59 -0.20589 0.00000 0.00000 0.00000 0.00000 -0.20589 D60 -2.56108 0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13520 0.00000 0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 0.00000 0.00000 -0.00000 -0.00000 -0.20196 D65 -0.02055 0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 0.00000 0.00000 0.00000 0.00000 -2.83982 D68 0.48938 0.00000 0.00000 0.00000 0.00000 0.48939 D69 0.49329 0.00000 0.00000 0.00000 0.00000 0.49329 D70 -2.46068 0.00000 0.00000 0.00000 0.00000 -2.46068 D71 -0.26551 -0.00000 0.00000 -0.00000 -0.00000 -0.26551 D72 2.67514 -0.00000 0.00000 -0.00000 -0.00000 2.67514 D73 2.74838 -0.00000 0.00000 0.00000 0.00000 2.74838 D74 -0.24435 0.00000 0.00000 0.00000 0.00000 -0.24435 D75 -0.10658 0.00000 0.00000 0.00001 0.00001 -0.10657 D76 3.00917 0.00000 0.00000 0.00001 0.00001 3.00918 D77 1.22915 0.00000 0.00000 0.00001 0.00001 1.22916 D78 -1.93828 0.00000 0.00000 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-0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.812094D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704802 5.287707 7.303587 2 9 0 -1.133233 7.890990 3.766150 3 9 0 3.822607 9.715657 3.919588 4 8 0 3.136757 5.682792 4.877084 5 1 0 3.383835 5.429995 3.961530 6 7 0 5.344240 7.383665 0.976038 7 7 0 4.519312 5.987256 2.532652 8 7 0 5.005883 7.108921 3.116840 9 7 0 2.010133 7.549704 8.469476 10 7 0 -0.422634 9.362529 15.450261 11 6 0 4.742435 6.202937 1.250423 12 6 0 5.487713 7.927056 2.170917 13 6 0 4.928925 7.269544 4.559358 14 6 0 3.522457 6.995622 5.054909 15 6 0 2.376022 8.048015 4.911737 16 6 0 1.037595 7.525833 4.551432 17 6 0 0.081577 8.356608 4.102362 18 6 0 0.274812 9.788498 4.207927 19 6 0 1.550907 10.216002 4.186969 20 6 0 2.585971 9.400619 4.372454 21 6 0 3.025146 7.624228 6.286464 22 6 0 2.275309 6.935001 7.356406 23 6 0 1.066981 5.490193 8.883087 24 6 0 1.322293 6.746500 9.352207 25 6 0 0.939914 7.292736 10.667429 26 6 0 0.257201 6.517366 11.611112 27 6 0 -0.095422 7.044530 12.840494 28 6 0 0.232997 8.368268 13.148855 29 6 0 0.915154 9.152646 12.215164 30 6 0 1.262795 8.615137 10.987733 31 6 0 -0.129887 8.918745 14.422278 32 1 0 4.461201 5.483684 0.494683 33 1 0 5.921491 8.890487 2.393956 34 1 0 0.833425 6.470139 4.665992 35 1 0 -0.580694 10.406750 4.473384 36 1 0 3.628633 8.430178 6.690209 37 1 0 0.550490 4.677661 9.371303 38 1 0 -0.004081 5.489095 11.389838 39 1 0 -0.624106 6.436024 13.564887 40 1 0 1.169444 10.178711 12.454579 41 1 0 1.791019 9.216241 10.258633 42 1 0 5.264843 8.271425 4.807237 43 1 0 5.590739 6.540301 5.033373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229243 0.000000 3 F 5.961819 5.283304 0.000000 4 O 2.845084 4.933875 4.201332 0.000000 5 H 3.742825 5.147677 4.308269 0.981423 0.000000 6 N 7.594499 7.071051 4.051919 4.794174 4.071017 7 N 5.583248 6.090730 4.038560 2.738707 1.908282 8 N 5.634076 6.222699 2.973150 2.936994 2.482606 9 N 2.563037 5.667318 5.355174 4.202371 5.167378 10 N 9.354062 11.797831 12.292404 11.747417 12.725760 11 C 6.834154 6.610740 4.506632 4.000178 3.129431 12 C 6.900788 6.810507 3.004917 4.229309 3.723964 13 C 4.674766 6.145334 2.759840 2.414663 2.475609 14 C 3.358183 4.913048 2.962708 1.379822 1.914649 15 C 3.713594 3.694848 2.420330 2.484793 2.961859 16 C 3.609533 2.337200 3.598728 2.812353 3.200838 17 C 4.722378 1.343727 3.984435 4.133232 4.414725 18 C 5.646689 2.403808 3.560238 5.049289 5.359411 19 C 5.833102 3.575944 2.341465 4.851924 5.129942 20 C 5.126797 4.059441 1.354107 3.792130 4.070786 21 C 2.870049 4.869832 3.257625 2.401663 3.216929 22 C 1.744090 5.042025 4.683791 2.908120 3.875443 23 C 1.715412 6.065295 7.077029 4.513217 5.439959 24 C 2.543862 6.208341 6.676886 4.944743 5.919673 25 C 3.990067 7.230733 7.727472 6.398917 7.376424 26 C 4.707695 8.084775 9.060945 7.371262 8.335126 27 C 6.081495 9.172637 10.102892 8.701564 9.672019 28 C 6.769286 9.493657 9.994005 9.168741 10.147323 29 C 6.299595 8.784845 8.808340 8.415631 9.384828 30 C 4.983984 7.643075 7.597529 7.032099 8.000717 31 C 8.199164 10.752490 11.250057 10.594956 11.573455 32 H 7.348287 6.913416 5.481549 4.582492 3.630790 33 H 7.407089 7.256103 2.722825 4.920363 4.568587 34 H 3.018998 2.587717 4.475010 2.443320 2.843019 35 H 6.279980 2.671053 4.491476 6.024798 6.383383 36 H 3.735303 5.613930 3.060460 3.328287 4.062845 37 H 2.445413 6.676687 8.112296 5.281768 6.153007 38 H 4.433766 8.072465 9.397446 7.233142 8.164632 39 H 6.778372 9.919243 11.115801 9.496809 10.454671 40 H 7.123290 9.274955 8.949847 9.027849 9.979264 41 H 4.916616 7.242918 6.675346 6.577031 7.518392 42 H 5.273351 6.493379 2.225707 3.351813 3.511002 43 H 4.671550 6.974383 3.801276 2.604184 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631976 6.149758 0.000000 10 N 15.705918 14.236570 13.662388 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436851 12 C 1.320452 2.198062 1.340252 7.204707 14.605950 13 C 3.609113 2.433020 1.453472 4.887418 12.313876 14 C 4.484045 2.893494 2.443257 3.775367 11.367908 15 C 4.974073 3.807948 3.319597 3.611052 10.982755 16 C 5.599183 4.308718 4.240186 4.037012 11.148551 17 C 6.198075 5.269849 5.174627 4.841704 11.403549 18 C 6.475140 5.939004 5.545597 5.117063 11.271999 19 C 5.720278 5.424987 4.768227 5.065560 11.466692 20 C 4.817862 4.332866 3.561520 4.532445 11.479153 21 C 5.799715 4.359280 3.772980 2.408598 9.944046 22 C 7.094275 5.403923 5.045811 1.298885 8.870303 23 C 9.187035 7.245253 7.168322 2.302650 7.767993 24 C 9.313551 7.569922 7.251206 1.377489 6.861097 25 C 10.645629 8.982815 8.577721 2.458129 5.386656 26 C 11.820882 10.043160 9.749492 3.742776 4.826613 27 C 13.056426 11.343069 10.980752 4.877947 3.505862 28 C 13.239023 11.693823 11.180686 5.071967 2.591308 29 C 12.209179 10.805587 10.182848 4.218837 3.507075 30 C 10.881579 9.433931 8.844793 2.834657 4.828398 31 C 14.598764 13.098546 12.548488 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203907 33 H 2.148074 3.227087 2.129524 7.349038 14.523700 34 H 5.898961 4.286033 4.496368 4.125117 11.235838 35 H 7.515006 7.021996 6.627649 5.553723 11.027566 36 H 6.057247 4.903719 4.051112 2.561361 9.696420 37 H 10.039073 8.014596 8.054804 3.345517 7.736193 38 H 11.859222 9.957861 9.806430 4.102643 5.627230 39 H 13.964179 12.180573 11.887441 5.843177 3.487070 40 H 12.529889 11.279830 10.551553 4.847627 3.489266 41 H 10.106942 8.806855 8.110570 2.454880 5.645766 42 H 3.933511 3.308623 2.067830 4.952374 12.116594 43 H 4.151384 2.776224 2.082903 5.064232 12.354643 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612093 1.516165 0.000000 15 C 4.733861 4.148415 2.692118 1.562800 0.000000 16 C 5.135422 5.062745 3.899768 2.590203 1.481175 17 C 5.873283 5.756848 4.988720 3.820901 2.452508 18 C 6.446917 5.898196 5.303716 4.366319 2.817750 19 C 5.908793 4.980179 4.497921 3.874426 2.430282 20 C 4.962115 3.929156 3.172672 2.669600 1.471204 21 C 5.507346 4.805588 2.594816 1.469419 1.578237 22 C 6.626135 6.180050 3.870023 2.618385 2.688001 23 C 8.501443 8.398476 6.064267 4.790681 4.901802 24 C 8.810887 8.385426 6.021027 4.834206 4.745741 25 C 10.214051 9.657927 7.295291 6.185320 5.980037 26 C 11.294250 10.884061 8.492233 7.339920 7.191239 27 C 12.587410 12.074358 9.688751 8.585265 8.365417 28 C 12.907222 12.178746 9.850807 8.844019 8.517349 29 C 11.982255 11.103931 8.846909 7.919598 7.529568 30 C 10.617995 9.801002 7.521644 6.551893 6.203114 31 C 14.304297 13.514316 11.206634 10.236485 9.873609 32 H 1.080538 3.135850 4.464264 4.895188 5.516714 33 H 3.149724 1.079865 2.881252 4.052968 4.429371 34 H 5.197872 5.478175 4.174151 2.767360 2.220290 35 H 7.509675 6.948079 6.340769 5.367478 3.807618 36 H 5.982677 4.912567 2.752881 2.177942 2.208629 37 H 9.265397 9.315595 7.003097 5.730339 5.880441 38 H 11.218142 11.004179 8.611620 7.405228 7.360621 39 H 13.435033 13.015378 10.612750 9.482977 9.299263 40 H 12.413951 11.378538 9.215827 8.391892 7.930332 41 H 9.946793 8.985471 6.791009 5.916736 5.504205 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891548 3.182351 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737818 4.070469 3.646718 2.647994 22 C 3.122322 4.173994 4.696526 4.618989 3.883266 23 C 4.786223 5.660626 6.400006 6.679894 6.159916 24 C 4.871945 5.629626 6.067502 6.226507 5.782661 25 C 6.121217 6.705869 6.956749 7.135486 6.839546 26 C 7.173918 7.732722 8.093687 8.394730 8.132312 27 C 8.379972 8.837864 9.065740 9.362272 9.189599 28 C 8.675987 9.047768 9.053121 9.244805 9.144805 29 C 7.835452 8.194272 8.057927 8.123228 8.022545 30 C 6.531712 6.990740 6.951162 6.992580 6.791884 31 C 10.036773 10.337378 10.259299 10.453205 10.421471 32 H 5.687589 6.360043 7.060132 6.670654 5.822026 33 H 5.510845 6.108049 5.998491 4.906515 3.911571 34 H 1.081342 2.107539 3.396083 3.843921 3.427141 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391352 4.388037 3.711108 2.720457 37 H 5.619654 6.443312 7.270289 7.651887 7.172029 38 H 7.210907 7.831811 8.375111 8.754596 8.441093 39 H 9.229913 9.681220 9.979971 10.342353 10.178125 40 H 8.337558 8.617601 8.304210 8.276490 8.242131 41 H 5.999772 6.446769 6.263976 6.158106 5.942477 42 H 4.300113 5.231668 5.249867 4.237857 2.939468 43 H 4.683445 5.875084 6.284205 5.526972 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863223 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346271 9.049094 9.481729 10.915902 33 H 5.014364 6.460997 8.788463 8.612001 9.788732 34 H 2.959982 3.087629 4.335750 4.719743 6.058486 35 H 4.902221 5.340563 6.806823 6.389186 7.097572 36 H 1.084787 2.123879 4.473734 3.903872 4.933687 37 H 4.931776 3.482872 1.079503 2.208197 2.944522 38 H 6.307093 4.853332 2.725981 2.737201 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929261 6.142960 5.894765 4.629056 3.402270 41 H 4.453728 3.723104 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478414 6.206919 7.348789 43 H 3.054080 4.067475 6.032198 6.075729 7.344313 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929674 13.252098 13.650151 12.783013 11.407888 33 H 11.075733 12.195940 12.177830 11.026708 9.779175 34 H 6.969144 8.247131 8.713345 8.012024 6.689528 35 H 8.171692 9.030423 8.948816 7.984078 7.003219 36 H 6.264240 7.322200 7.297143 6.197586 4.909187 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628205 9.735036 9.742251 8.635608 7.371096 43 H 8.468401 9.671495 9.894844 8.958995 7.647905 31 32 33 34 35 31 C 0.000000 32 H 15.061728 0.000000 33 H 13.464788 4.164852 0.000000 34 H 10.104888 5.615485 6.075248 0.000000 35 H 10.069652 8.092425 6.992959 4.187331 0.000000 36 H 8.611044 6.910828 4.891510 3.968929 5.151658 37 H 6.630388 9.733331 9.761093 5.043113 7.621788 38 H 4.579740 11.774684 11.296360 6.846456 8.506065 39 H 2.672691 14.056939 13.177971 9.017533 9.920886 40 H 2.673502 13.263411 11.200787 8.632990 8.174012 41 H 4.595033 10.788724 8.889322 6.303625 6.364860 42 H 11.044055 5.197641 2.576500 4.785608 6.232285 43 H 11.248738 4.794998 3.549548 4.771994 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628204 2.245095 0.000000 39 H 8.326082 4.696558 2.451927 0.000000 40 H 6.506378 6.336501 4.950084 4.296197 0.000000 41 H 4.090033 4.788002 4.288778 4.949116 2.476871 42 H 2.499593 7.481375 8.878826 10.711902 8.882110 43 H 3.188511 6.905880 8.532977 10.555658 9.373377 41 42 43 41 H 0.000000 42 H 6.532828 0.000000 43 H 6.992987 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193393 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8030770117 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000022 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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2994. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1948 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2994. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3263 1789. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001081 0.000000054 -0.000000428 2 9 0.000000420 0.000001855 -0.000000396 3 9 0.000001255 -0.000000379 0.000000573 4 8 -0.000000620 -0.000000099 -0.000000132 5 1 -0.000000529 -0.000000025 -0.000000082 6 7 0.000000734 -0.000000449 0.000000180 7 7 -0.000000095 -0.000000376 0.000000143 8 7 0.000000441 -0.000000706 0.000000194 9 7 -0.000000238 -0.000000140 0.000000166 10 7 -0.000000382 -0.000000166 -0.000000033 11 6 0.000000143 -0.000000196 0.000000188 12 6 0.000000672 -0.000000749 0.000000654 13 6 0.000000013 -0.000000795 0.000000277 14 6 0.000000090 -0.000000340 0.000000021 15 6 0.000000386 0.000000304 0.000000013 16 6 0.000000354 0.000000812 -0.000000162 17 6 0.000000851 0.000001474 -0.000000141 18 6 0.000001236 0.000001122 0.000000055 19 6 0.000001490 0.000000941 0.000000304 20 6 0.000001303 0.000000027 0.000000435 21 6 0.000000074 -0.000000333 0.000000161 22 6 -0.000000403 -0.000000179 -0.000000078 23 6 -0.000001168 0.000000248 -0.000000483 24 6 -0.000000656 0.000000025 -0.000000293 25 6 -0.000000623 -0.000000010 -0.000000217 26 6 -0.000001064 0.000000097 -0.000000488 27 6 -0.000001086 -0.000000015 -0.000000400 28 6 -0.000000491 -0.000000146 -0.000000185 29 6 0.000000044 -0.000000172 0.000000037 30 6 -0.000000110 -0.000000325 -0.000000030 31 6 -0.000000447 -0.000000102 -0.000000001 32 1 -0.000000038 -0.000000008 -0.000000010 33 1 0.000001190 -0.000000968 0.000000686 34 1 -0.000000176 0.000000929 -0.000000379 35 1 0.000001577 0.000001579 0.000000075 36 1 0.000000413 -0.000000590 0.000000306 37 1 -0.000001589 0.000000327 -0.000000702 38 1 -0.000001536 0.000000275 -0.000000608 39 1 -0.000001423 0.000000197 -0.000000550 40 1 0.000000413 -0.000000416 0.000000281 41 1 0.000000282 -0.000000352 0.000000228 42 1 0.000000586 -0.000001021 0.000000514 43 1 -0.000000210 -0.000001209 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001855 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000051 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= -3.59D-11 DEPred=-7.81D-12 R= 4.60D+00 Trust test= 4.60D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.14325737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988010D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 -0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 -0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 -0.00000 0.00000 -0.00000 -0.00000 2.10668 A26 2.03505 0.00000 0.00000 0.00000 0.00000 2.03505 A27 2.15078 -0.00000 0.00000 0.00000 0.00000 2.15078 A28 1.94326 0.00000 0.00000 0.00000 0.00000 1.94326 A29 2.08160 -0.00000 0.00000 0.00000 0.00000 2.08160 A30 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A31 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A32 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A33 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A34 2.10896 -0.00000 0.00000 -0.00000 -0.00000 2.10896 A35 2.07294 0.00000 0.00000 -0.00000 -0.00000 2.07294 A36 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A37 2.02556 0.00000 0.00000 0.00000 0.00000 2.02556 A38 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 A39 2.17560 -0.00000 0.00000 -0.00000 -0.00000 2.17560 A40 2.14205 -0.00000 0.00000 -0.00000 -0.00000 2.14205 A41 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 A42 2.11906 0.00000 0.00000 0.00000 0.00000 2.11906 A43 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A44 2.18862 0.00000 0.00000 0.00000 0.00000 2.18862 A45 2.02806 -0.00000 0.00000 -0.00000 -0.00000 2.02806 A46 2.15008 -0.00000 0.00000 0.00000 0.00000 2.15008 A47 1.93212 -0.00000 0.00000 -0.00000 -0.00000 1.93212 A48 1.93849 0.00000 0.00000 -0.00000 -0.00000 1.93849 A49 1.98904 0.00000 0.00000 0.00000 0.00000 1.98904 A50 2.19543 0.00000 0.00000 0.00000 0.00000 2.19543 A51 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A52 1.93426 0.00000 0.00000 0.00000 0.00000 1.93426 A53 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A54 2.24818 0.00000 0.00000 0.00000 0.00000 2.24818 A55 1.99302 0.00000 0.00000 0.00000 0.00000 1.99302 A56 2.07723 -0.00000 0.00000 -0.00000 -0.00000 2.07723 A57 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A58 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A59 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A60 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A61 2.10898 0.00000 0.00000 -0.00000 -0.00000 2.10898 A62 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A63 2.07323 -0.00000 0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A66 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A68 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 -0.00000 0.00000 -0.00000 -0.00000 2.09607 A70 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A71 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A73 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A74 2.07542 0.00000 0.00000 -0.00000 -0.00000 2.07542 A75 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A76 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 A77 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.01023 0.00000 0.00000 0.00000 0.00000 0.01023 D2 3.12738 0.00000 0.00000 0.00000 0.00000 3.12739 D3 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D4 3.13821 -0.00000 0.00000 0.00000 0.00000 3.13822 D5 -0.81040 0.00000 0.00000 0.00001 0.00001 -0.81039 D6 1.74226 0.00000 0.00000 0.00001 0.00001 1.74227 D7 2.96361 0.00000 0.00000 0.00001 0.00001 2.96361 D8 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D9 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D10 0.00822 0.00000 0.00000 0.00000 0.00000 0.00822 D11 -3.12906 -0.00000 0.00000 -0.00000 -0.00000 -3.12906 D12 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00038 D13 3.12705 -0.00000 0.00000 -0.00000 -0.00000 3.12704 D14 0.00509 0.00000 0.00000 -0.00000 -0.00000 0.00509 D15 -3.13706 -0.00000 0.00000 -0.00000 -0.00000 -3.13706 D16 -0.00572 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D17 3.13175 0.00000 0.00000 0.00000 0.00000 3.13175 D18 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13026 D19 0.00720 0.00000 0.00000 0.00001 0.00001 0.00721 D20 -0.87585 -0.00000 0.00000 -0.00000 -0.00000 -0.87586 D21 -3.03019 -0.00000 0.00000 -0.00000 -0.00000 -3.03019 D22 1.18214 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -2.56499 D41 2.45232 0.00000 0.00000 -0.00000 -0.00000 2.45232 D42 -0.07057 0.00000 0.00000 -0.00000 -0.00000 -0.07057 D43 0.09847 -0.00000 0.00000 0.00000 0.00000 0.09847 D44 2.66864 -0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35732 -0.00000 0.00000 0.00000 0.00000 -2.35732 D46 0.21285 -0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86659 0.00000 0.00000 -0.00000 -0.00000 -2.86660 D48 0.28901 0.00000 0.00000 -0.00000 -0.00000 0.28901 D49 -0.27285 -0.00000 0.00000 -0.00000 -0.00000 -0.27285 D50 2.88276 -0.00000 0.00000 -0.00000 -0.00000 2.88275 D51 2.30173 -0.00000 0.00000 -0.00000 -0.00000 2.30172 D52 -0.82586 -0.00000 0.00000 -0.00000 -0.00000 -0.82586 D53 0.05896 0.00000 0.00000 0.00001 0.00001 0.05896 D54 3.05693 0.00000 0.00000 0.00000 0.00000 3.05693 D55 -2.49214 0.00000 0.00000 0.00000 0.00000 -2.49214 D56 0.50583 0.00000 0.00000 0.00000 0.00000 0.50583 D57 1.22438 0.00000 0.00000 0.00000 0.00000 1.22439 D58 -2.06083 -0.00000 0.00000 0.00000 0.00000 -2.06083 D59 -0.20589 -0.00000 0.00000 -0.00000 -0.00000 -0.20589 D60 -2.56108 -0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 -0.00000 0.00000 -0.00000 -0.00000 2.31623 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02055 0.00000 0.00000 0.00000 0.00000 -0.02055 D66 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 D67 -2.83982 -0.00000 0.00000 -0.00000 -0.00000 -2.83982 D68 0.48939 -0.00000 0.00000 -0.00000 -0.00000 0.48938 D69 0.49329 -0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46068 0.00000 0.00000 -0.00000 -0.00000 -2.46069 D71 -0.26551 -0.00000 0.00000 0.00000 0.00000 -0.26550 D72 2.67514 -0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74838 -0.00000 0.00000 -0.00000 -0.00000 2.74838 D74 -0.24435 0.00000 0.00000 -0.00000 -0.00000 -0.24435 D75 -0.10657 -0.00000 0.00000 -0.00001 -0.00001 -0.10658 D76 3.00918 -0.00000 0.00000 -0.00001 -0.00001 3.00917 D77 1.22916 -0.00000 0.00000 -0.00001 -0.00001 1.22915 D78 -1.93828 -0.00000 0.00000 -0.00001 -0.00001 -1.93829 D79 -2.70128 -0.00000 0.00000 -0.00001 -0.00001 -2.70129 D80 0.41447 -0.00000 0.00000 -0.00001 -0.00001 0.41446 D81 0.00641 0.00000 0.00000 -0.00000 -0.00000 0.00641 D82 -3.13551 -0.00000 0.00000 0.00000 0.00000 -3.13551 D83 -3.14137 0.00000 0.00000 -0.00001 -0.00001 -3.14138 D84 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D85 -3.12568 -0.00000 0.00000 -0.00005 -0.00005 -3.12573 D86 0.01597 -0.00000 0.00000 -0.00005 -0.00005 0.01592 D87 0.01626 -0.00000 0.00000 -0.00005 -0.00005 0.01621 D88 -3.12528 -0.00000 0.00000 -0.00005 -0.00005 -3.12533 D89 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D90 0.00183 -0.00000 0.00000 -0.00001 -0.00001 0.00182 D91 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 0.00000 -0.00001 -0.00001 -3.13982 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13993 0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000037 0.000004 NO Predicted change in Energy=-1.518274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704795 5.287712 7.303584 2 9 0 -1.133239 7.890955 3.766140 3 9 0 3.822584 9.715663 3.919580 4 8 0 3.136769 5.682795 4.877089 5 1 0 3.383856 5.429994 3.961540 6 7 0 5.344242 7.383669 0.976041 7 7 0 4.519337 5.987255 2.532662 8 7 0 5.005889 7.108931 3.116844 9 7 0 2.010132 7.549708 8.469476 10 7 0 -0.422610 9.362524 15.450272 11 6 0 4.742457 6.202933 1.250432 12 6 0 5.487705 7.927069 2.170917 13 6 0 4.928924 7.269562 4.559361 14 6 0 3.522457 6.995629 5.054910 15 6 0 2.376013 8.048011 4.911731 16 6 0 1.037592 7.525817 4.551423 17 6 0 0.081567 8.356583 4.102352 18 6 0 0.274789 9.788475 4.207917 19 6 0 1.550881 10.215991 4.186960 20 6 0 2.585951 9.400616 4.372446 21 6 0 3.025138 7.624235 6.286462 22 6 0 2.275305 6.935006 7.356405 23 6 0 1.066976 5.490198 8.883085 24 6 0 1.322291 6.746503 9.352206 25 6 0 0.939916 7.292738 10.667430 26 6 0 0.257148 6.517388 11.611090 27 6 0 -0.095469 7.044550 12.840474 28 6 0 0.233010 8.368267 13.148861 29 6 0 0.915221 9.152626 12.215194 30 6 0 1.262856 8.615119 10.987760 31 6 0 -0.129868 8.918742 14.422287 32 1 0 4.461236 5.483671 0.494696 33 1 0 5.921467 8.890508 2.393951 34 1 0 0.833431 6.470121 4.665982 35 1 0 -0.580723 10.406720 4.473371 36 1 0 3.628616 8.430193 6.690204 37 1 0 0.550489 4.677665 9.371302 38 1 0 -0.004185 5.489135 11.389793 39 1 0 -0.624197 6.436059 13.564848 40 1 0 1.169557 10.178675 12.454629 41 1 0 1.791121 9.216208 10.258677 42 1 0 5.264831 8.271449 4.807235 43 1 0 5.590744 6.540329 5.033382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229228 0.000000 3 F 5.961816 5.283303 0.000000 4 O 2.845086 4.933877 4.201331 0.000000 5 H 3.742826 5.147684 4.308271 0.981423 0.000000 6 N 7.594499 7.071051 4.051920 4.794173 4.071015 7 N 5.583252 6.090743 4.038568 2.738709 1.908284 8 N 5.634079 6.222704 2.973154 2.936995 2.482606 9 N 2.563037 5.667327 5.355175 4.202370 5.167378 10 N 9.354062 11.797858 12.292405 11.747416 12.725759 11 C 6.834154 6.610749 4.506638 4.000178 3.129431 12 C 6.900788 6.810503 3.004916 4.229307 3.723962 13 C 4.674772 6.145335 2.759839 2.414663 2.475608 14 C 3.358185 4.913049 2.962707 1.379822 1.914649 15 C 3.713589 3.694847 2.420329 2.484793 2.961861 16 C 3.609523 2.337200 3.598726 2.812353 3.200842 17 C 4.722364 1.343727 3.984433 4.133233 4.414732 18 C 5.646675 2.403808 3.560238 5.049290 5.359417 19 C 5.833092 3.575945 2.341465 4.851926 5.129949 20 C 5.126790 4.059440 1.354107 3.792131 4.070790 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744089 5.042025 4.683790 2.908119 3.875443 23 C 1.715412 6.065287 7.077027 4.513218 5.439960 24 C 2.543862 6.208344 6.676885 4.944742 5.919673 25 C 3.990067 7.230743 7.727472 6.398916 7.376424 26 C 4.707695 8.084745 9.060939 7.371263 8.335127 27 C 6.081495 9.172617 10.102887 8.701565 9.672020 28 C 6.769286 9.493678 9.994006 9.168739 10.147322 29 C 6.299595 8.784903 8.808347 8.415627 9.384826 30 C 4.983984 7.643133 7.597537 7.032095 8.000714 31 C 8.199165 10.752514 11.250058 10.594955 11.573454 32 H 7.348287 6.913430 5.481557 4.582493 3.630790 33 H 7.407088 7.256093 2.722817 4.920360 4.568584 34 H 3.018991 2.587717 4.475008 2.443320 2.843021 35 H 6.279963 2.671053 4.491476 6.024798 6.383389 36 H 3.735305 5.613929 3.060459 3.328287 4.062845 37 H 2.445412 6.676677 8.112293 5.281769 6.153007 38 H 4.433767 8.072397 9.397434 7.233146 8.164635 39 H 6.778372 9.919199 11.115793 9.496811 10.454673 40 H 7.123290 9.275041 8.949860 9.027844 9.979261 41 H 4.916615 7.243012 6.675361 6.577025 7.518388 42 H 5.273357 6.493378 2.225705 3.351813 3.511001 43 H 4.671559 6.974385 3.801274 2.604186 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631978 6.149757 0.000000 10 N 15.705917 14.236570 13.662384 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204704 14.605945 13 C 3.609113 2.433019 1.453472 4.887415 12.313868 14 C 4.484044 2.893496 2.443258 3.775367 11.367907 15 C 4.974071 3.807955 3.319599 3.611056 10.982763 16 C 5.599179 4.308726 4.240188 4.037021 11.148569 17 C 6.198075 5.269862 5.174631 4.841712 11.403569 18 C 6.475142 5.939018 5.545602 5.117067 11.272016 19 C 5.720283 5.425001 4.768234 5.065562 11.466702 20 C 4.817864 4.332877 3.561525 4.532447 11.479160 21 C 5.799714 4.359283 3.772982 2.408598 9.944045 22 C 7.094274 5.403925 5.045812 1.298885 8.870303 23 C 9.187034 7.245256 7.168324 2.302650 7.767993 24 C 9.313550 7.569924 7.251206 1.377489 6.861097 25 C 10.645628 8.982817 8.577720 2.458129 5.386656 26 C 11.820881 10.043164 9.749496 3.742776 4.826613 27 C 13.056425 11.343072 10.980755 4.877946 3.505863 28 C 13.239021 11.693823 11.180683 5.071967 2.591308 29 C 12.209177 10.805584 10.182840 4.218836 3.507076 30 C 10.881576 9.433929 8.844785 2.834656 4.828398 31 C 14.598762 13.098546 12.548484 6.472234 1.157322 32 H 2.149741 2.100067 3.132695 8.594972 16.203910 33 H 2.148074 3.227087 2.129524 7.349034 14.523692 34 H 5.898953 4.286037 4.496366 4.125130 11.235860 35 H 7.515009 7.022010 6.627655 5.553728 11.027587 36 H 6.057247 4.903721 4.051113 2.561358 9.696415 37 H 10.039071 8.014598 8.054806 3.345516 7.736194 38 H 11.859223 9.957868 9.806440 4.102643 5.627230 39 H 13.964179 12.180578 11.887447 5.843177 3.487070 40 H 12.529886 11.279825 10.551540 4.847626 3.489266 41 H 10.106938 8.806850 8.110557 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116586 43 H 4.151386 2.776222 2.082902 5.064225 12.354627 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612090 1.516165 0.000000 15 C 4.733864 4.148411 2.692118 1.562800 0.000000 16 C 5.135425 5.062739 3.899768 2.590203 1.481175 17 C 5.873291 5.756844 4.988721 3.820901 2.452507 18 C 6.446928 5.898194 5.303716 4.366318 2.817750 19 C 5.908806 4.980179 4.497921 3.874427 2.430282 20 C 4.962123 3.929154 3.172672 2.669600 1.471204 21 C 5.507347 4.805586 2.594816 1.469419 1.578238 22 C 6.626136 6.180048 3.870023 2.618386 2.688002 23 C 8.501443 8.398475 6.064269 4.790682 4.901800 24 C 8.810888 8.385423 6.021026 4.834206 4.745743 25 C 10.214051 9.657924 7.295288 6.185320 5.980041 26 C 11.294251 10.884061 8.492239 7.339922 7.191232 27 C 12.587411 12.074358 9.688755 8.585266 8.365413 28 C 12.907223 12.178741 9.850800 8.844017 8.517356 29 C 11.982254 11.103923 8.846893 7.919595 7.529586 30 C 10.617995 9.800994 7.521628 6.551889 6.203133 31 C 14.304297 13.514311 11.206626 10.236483 9.873616 32 H 1.080538 3.135850 4.464263 4.895189 5.516719 33 H 3.149723 1.079865 2.881252 4.052964 4.429363 34 H 5.197870 5.478167 4.174150 2.767360 2.220290 35 H 7.509687 6.948078 6.340769 5.367477 3.807618 36 H 5.982679 4.912566 2.752881 2.177942 2.208630 37 H 9.265397 9.315594 7.003099 5.730340 5.880438 38 H 11.218144 11.004183 8.611636 7.405233 7.360603 39 H 13.435034 13.015380 10.612759 9.482979 9.299252 40 H 12.413950 11.378526 9.215803 8.391887 7.930358 41 H 9.946793 8.985459 6.790982 5.916730 5.504236 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891547 3.182353 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726699 2.349249 1.330643 0.000000 21 C 2.640148 3.737817 4.070467 3.646716 2.647993 22 C 3.122325 4.173994 4.696523 4.618986 3.883264 23 C 4.786220 5.660618 6.399996 6.679885 6.159911 24 C 4.871950 5.629629 6.067501 6.226505 5.782660 25 C 6.121226 6.705876 6.956753 7.135487 6.839547 26 C 7.173905 7.732697 8.093657 8.394707 8.132299 27 C 8.379964 8.837847 9.065719 9.362254 9.189589 28 C 8.676002 9.047784 9.053133 9.244811 9.144809 29 C 7.835487 8.194319 8.057974 8.123259 8.022563 30 C 6.531749 6.990788 6.951209 6.992612 6.791904 31 C 10.036790 10.337397 10.259315 10.453214 10.421476 32 H 5.687595 6.360055 7.060148 6.670670 5.822036 33 H 5.510836 6.108039 5.998483 4.906507 3.911563 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391350 4.388034 3.711103 2.720454 37 H 5.619650 6.443304 7.270278 7.651878 7.172024 38 H 7.210871 7.831756 8.375052 8.754553 8.441068 39 H 9.229893 9.681185 9.979931 10.342322 10.178108 40 H 8.337609 8.617672 8.304284 8.276542 8.242161 41 H 5.999831 6.446849 6.264060 6.158167 5.942514 42 H 4.300111 5.231666 5.249864 4.237855 2.939466 43 H 4.683446 5.875085 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346273 9.049095 9.481731 10.915903 33 H 5.014361 6.460994 8.788461 8.611997 9.788727 34 H 2.959985 3.087636 4.335753 4.719753 6.058500 35 H 4.902219 5.340559 6.806811 6.389184 7.097576 36 H 1.084787 2.123878 4.473734 3.903870 4.933684 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402270 41 H 4.453726 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478417 6.206919 7.348786 43 H 3.054079 4.067474 6.032202 6.075725 7.344305 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252099 13.650154 12.783017 11.407892 33 H 11.075733 12.195939 12.177823 11.026696 9.779164 34 H 6.969136 8.247129 8.713364 8.012061 6.689566 35 H 8.171655 9.030396 8.948831 7.984135 7.003275 36 H 6.264243 7.322202 7.297139 6.197575 4.909176 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628213 9.735041 9.742244 8.635591 7.371078 43 H 8.468413 9.671501 9.894830 8.958964 7.647874 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464781 4.164851 0.000000 34 H 10.104909 5.615485 6.075237 0.000000 35 H 10.069670 8.092442 6.992951 4.187331 0.000000 36 H 8.611039 6.910830 4.891508 3.968931 5.151654 37 H 6.630390 9.733331 9.761091 5.043114 7.621774 38 H 4.579740 11.774683 11.296365 6.846427 8.505993 39 H 2.672691 14.056939 13.177973 9.017519 9.920835 40 H 2.673503 13.263416 11.200771 8.633040 8.174103 41 H 4.595033 10.788729 8.889306 6.303682 6.364960 42 H 11.044047 5.197641 2.576499 4.785607 6.232283 43 H 11.248724 4.794997 3.549552 4.771995 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628213 2.245095 0.000000 39 H 8.326086 4.696558 2.451927 0.000000 40 H 6.506363 6.336502 4.950084 4.296198 0.000000 41 H 4.090013 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481378 8.878844 10.711913 8.882084 43 H 3.188509 6.905885 8.533006 10.555675 9.373332 41 42 43 41 H 0.000000 42 H 6.532798 0.000000 43 H 6.992937 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193388 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028389179 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000028 -0.000025 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3301 2695. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1184 247. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 0.000000181 -0.000000414 2 9 0.000000645 0.000001973 -0.000000401 3 9 0.000001339 -0.000000194 0.000000554 4 8 -0.000000531 -0.000000117 -0.000000180 5 1 -0.000000555 -0.000000099 -0.000000216 6 7 0.000000682 -0.000000493 0.000000564 7 7 -0.000000112 -0.000000341 0.000000001 8 7 0.000000215 -0.000000597 0.000000384 9 7 -0.000000225 -0.000000219 -0.000000148 10 7 -0.000000315 -0.000000256 -0.000000240 11 6 0.000000134 -0.000000339 0.000000084 12 6 0.000000859 -0.000000693 0.000000413 13 6 0.000000283 -0.000000890 0.000000331 14 6 -0.000000088 -0.000000288 0.000000121 15 6 0.000000511 0.000000151 0.000000174 16 6 0.000000251 0.000000901 -0.000000164 17 6 0.000000608 0.000001237 -0.000000165 18 6 0.000001365 0.000001303 0.000000112 19 6 0.000001579 0.000000511 0.000000332 20 6 0.000001057 0.000000338 0.000000238 21 6 0.000000119 -0.000000231 0.000000076 22 6 -0.000000310 -0.000000056 -0.000000068 23 6 -0.000001186 0.000000155 -0.000000457 24 6 -0.000000725 -0.000000030 -0.000000206 25 6 -0.000000642 -0.000000072 -0.000000201 26 6 -0.000001104 0.000000146 -0.000000417 27 6 -0.000001016 0.000000072 -0.000000410 28 6 -0.000000485 -0.000000118 -0.000000147 29 6 -0.000000025 -0.000000309 0.000000042 30 6 -0.000000090 -0.000000212 0.000000067 31 6 -0.000000487 -0.000000077 0.000000084 32 1 -0.000000077 -0.000000032 -0.000000031 33 1 0.000001158 -0.000000932 0.000000715 34 1 -0.000000198 0.000000918 -0.000000327 35 1 0.000001543 0.000001587 0.000000062 36 1 0.000000388 -0.000000619 0.000000341 37 1 -0.000001615 0.000000328 -0.000000639 38 1 -0.000001514 0.000000248 -0.000000616 39 1 -0.000001392 0.000000196 -0.000000536 40 1 0.000000381 -0.000000409 0.000000274 41 1 0.000000255 -0.000000355 0.000000192 42 1 0.000000571 -0.000001048 0.000000529 43 1 -0.000000199 -0.000001220 0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001973 RMS 0.000000633 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 0.000000032 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= -3.50D-11 DEPred=-1.52D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-7.13245315D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988010D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28106 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 0.00000 0.00000 0.00000 0.00000 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3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.408567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704796 5.287711 7.303584 2 9 0 -1.133237 7.890963 3.766140 3 9 0 3.822591 9.715661 3.919583 4 8 0 3.136766 5.682795 4.877088 5 1 0 3.383851 5.429995 3.961538 6 7 0 5.344241 7.383669 0.976041 7 7 0 4.519330 5.987255 2.532660 8 7 0 5.005888 7.108929 3.116843 9 7 0 2.010132 7.549707 8.469476 10 7 0 -0.422615 9.362525 15.450270 11 6 0 4.742451 6.202935 1.250430 12 6 0 5.487707 7.927066 2.170918 13 6 0 4.928924 7.269557 4.559361 14 6 0 3.522457 6.995627 5.054910 15 6 0 2.376016 8.048012 4.911732 16 6 0 1.037593 7.525821 4.551425 17 6 0 0.081570 8.356589 4.102353 18 6 0 0.274795 9.788480 4.207917 19 6 0 1.550888 10.215993 4.186960 20 6 0 2.585956 9.400616 4.372448 21 6 0 3.025140 7.624234 6.286462 22 6 0 2.275305 6.935005 7.356405 23 6 0 1.066977 5.490197 8.883086 24 6 0 1.322291 6.746503 9.352206 25 6 0 0.939915 7.292738 10.667430 26 6 0 0.257161 6.517382 11.611096 27 6 0 -0.095457 7.044545 12.840479 28 6 0 0.233007 8.368267 13.148860 29 6 0 0.915204 9.152631 12.215187 30 6 0 1.262840 8.615124 10.987753 31 6 0 -0.129873 8.918742 14.422285 32 1 0 4.461226 5.483675 0.494692 33 1 0 5.921472 8.890503 2.393953 34 1 0 0.833430 6.470125 4.665985 35 1 0 -0.580715 10.406727 4.473371 36 1 0 3.628620 8.430189 6.690205 37 1 0 0.550488 4.677665 9.371303 38 1 0 -0.004158 5.489125 11.389804 39 1 0 -0.624174 6.436050 13.564858 40 1 0 1.169528 10.178684 12.454617 41 1 0 1.791095 9.216217 10.258666 42 1 0 5.264835 8.271442 4.807237 43 1 0 5.590743 6.540321 5.033380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229231 0.000000 3 F 5.961817 5.283303 0.000000 4 O 2.845085 4.933876 4.201331 0.000000 5 H 3.742826 5.147681 4.308270 0.981423 0.000000 6 N 7.594498 7.071048 4.051919 4.794173 4.071015 7 N 5.583251 6.090738 4.038565 2.738709 1.908283 8 N 5.634078 6.222701 2.973152 2.936995 2.482606 9 N 2.563037 5.667327 5.355175 4.202371 5.167378 10 N 9.354062 11.797855 12.292406 11.747416 12.725759 11 C 6.834154 6.610744 4.506635 4.000178 3.129431 12 C 6.900788 6.810501 3.004915 4.229307 3.723963 13 C 4.674770 6.145335 2.759840 2.414663 2.475608 14 C 3.358185 4.913048 2.962707 1.379822 1.914649 15 C 3.713590 3.694848 2.420329 2.484793 2.961860 16 C 3.609525 2.337200 3.598727 2.812353 3.200840 17 C 4.722367 1.343727 3.984434 4.133232 4.414730 18 C 5.646679 2.403808 3.560238 5.049289 5.359415 19 C 5.833095 3.575945 2.341465 4.851925 5.129946 20 C 5.126792 4.059441 1.354107 3.792130 4.070788 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744090 5.042025 4.683790 2.908120 3.875443 23 C 1.715412 6.065290 7.077027 4.513218 5.439960 24 C 2.543862 6.208345 6.676886 4.944742 5.919673 25 C 3.990067 7.230743 7.727472 6.398916 7.376424 26 C 4.707695 8.084755 9.060941 7.371263 8.335127 27 C 6.081495 9.172625 10.102889 8.701564 9.672019 28 C 6.769286 9.493676 9.994006 9.168740 10.147323 29 C 6.299595 8.784891 8.808346 8.415628 9.384826 30 C 4.983984 7.643121 7.597535 7.032096 8.000715 31 C 8.199164 10.752512 11.250058 10.594955 11.573455 32 H 7.348287 6.913423 5.481554 4.582493 3.630790 33 H 7.407088 7.256094 2.722818 4.920361 4.568585 34 H 3.018992 2.587717 4.475009 2.443319 2.843020 35 H 6.279967 2.671054 4.491476 6.024798 6.383386 36 H 3.735305 5.613930 3.060459 3.328287 4.062845 37 H 2.445413 6.676680 8.112294 5.281769 6.153007 38 H 4.433767 8.072416 9.397437 7.233145 8.164634 39 H 6.778372 9.919213 11.115795 9.496810 10.454672 40 H 7.123290 9.275022 8.949857 9.027845 9.979262 41 H 4.916615 7.242990 6.675358 6.577027 7.518389 42 H 5.273355 6.493379 2.225706 3.351813 3.511001 43 H 4.671557 6.974384 3.801275 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631977 6.149757 0.000000 10 N 15.705917 14.236570 13.662385 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204705 14.605946 13 C 3.609113 2.433019 1.453472 4.887416 12.313870 14 C 4.484044 2.893496 2.443257 3.775367 11.367907 15 C 4.974071 3.807953 3.319598 3.611055 10.982762 16 C 5.599178 4.308723 4.240187 4.037019 11.148565 17 C 6.198072 5.269857 5.174629 4.841711 11.403567 18 C 6.475139 5.939013 5.545599 5.117068 11.272015 19 C 5.720279 5.424996 4.768230 5.065563 11.466703 20 C 4.817862 4.332873 3.561522 4.532448 11.479159 21 C 5.799714 4.359282 3.772981 2.408598 9.944046 22 C 7.094274 5.403925 5.045812 1.298885 8.870303 23 C 9.187033 7.245255 7.168323 2.302650 7.767993 24 C 9.313550 7.569923 7.251206 1.377489 6.861097 25 C 10.645628 8.982816 8.577720 2.458129 5.386656 26 C 11.820881 10.043163 9.749495 3.742776 4.826613 27 C 13.056425 11.343071 10.980754 4.877946 3.505863 28 C 13.239021 11.693823 11.180684 5.071967 2.591308 29 C 12.209177 10.805585 10.182842 4.218836 3.507076 30 C 10.881576 9.433930 8.844787 2.834656 4.828398 31 C 14.598762 13.098546 12.548485 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203910 33 H 2.148074 3.227087 2.129524 7.349034 14.523694 34 H 5.898955 4.286035 4.496366 4.125127 11.235855 35 H 7.515005 7.022005 6.627652 5.553729 11.027586 36 H 6.057247 4.903721 4.051112 2.561359 9.696417 37 H 10.039071 8.014598 8.054805 3.345516 7.736194 38 H 11.859222 9.957866 9.806437 4.102643 5.627230 39 H 13.964178 12.180577 11.887446 5.843177 3.487070 40 H 12.529886 11.279826 10.551543 4.847626 3.489266 41 H 10.106939 8.806852 8.110560 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116588 43 H 4.151385 2.776222 2.082903 5.064227 12.354631 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733863 4.148411 2.692118 1.562800 0.000000 16 C 5.135423 5.062739 3.899768 2.590203 1.481175 17 C 5.873287 5.756843 4.988721 3.820901 2.452508 18 C 6.446923 5.898193 5.303716 4.366318 2.817750 19 C 5.908800 4.980176 4.497921 3.874426 2.430282 20 C 4.962119 3.929153 3.172672 2.669600 1.471204 21 C 5.507347 4.805586 2.594816 1.469419 1.578237 22 C 6.626135 6.180048 3.870023 2.618386 2.688002 23 C 8.501443 8.398475 6.064269 4.790681 4.901800 24 C 8.810888 8.385424 6.021026 4.834206 4.745743 25 C 10.214051 9.657925 7.295289 6.185320 5.980040 26 C 11.294250 10.884061 8.492238 7.339921 7.191234 27 C 12.587410 12.074358 9.688754 8.585265 8.365414 28 C 12.907222 12.178742 9.850802 8.844018 8.517354 29 C 11.982254 11.103924 8.846897 7.919596 7.529582 30 C 10.617995 9.800996 7.521632 6.551890 6.203129 31 C 14.304297 13.514312 11.206628 10.236484 9.873615 32 H 1.080538 3.135850 4.464263 4.895189 5.516717 33 H 3.149724 1.079865 2.881252 4.052965 4.429364 34 H 5.197870 5.478168 4.174150 2.767360 2.220290 35 H 7.509681 6.948076 6.340769 5.367478 3.807618 36 H 5.982678 4.912565 2.752881 2.177942 2.208630 37 H 9.265397 9.315594 7.003099 5.730340 5.880439 38 H 11.218143 11.004182 8.611632 7.405231 7.360608 39 H 13.435034 13.015379 10.612757 9.482979 9.299255 40 H 12.413950 11.378529 9.215809 8.391888 7.930352 41 H 9.946793 8.985462 6.790989 5.916731 5.504229 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182353 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646717 2.647994 22 C 3.122324 4.173995 4.696524 4.618987 3.883265 23 C 4.786220 5.660621 6.399999 6.679888 6.159913 24 C 4.871949 5.629629 6.067503 6.226507 5.782661 25 C 6.121224 6.705876 6.956754 7.135489 6.839547 26 C 7.173909 7.732705 8.093667 8.394715 8.132303 27 C 8.379967 8.837853 9.065727 9.362261 9.189593 28 C 8.675999 9.047782 9.053133 9.244812 9.144809 29 C 7.835479 8.194309 8.057965 8.123254 8.022560 30 C 6.531740 6.990778 6.951200 6.992606 6.791900 31 C 10.036786 10.337395 10.259314 10.453215 10.421476 32 H 5.687592 6.360050 7.060141 6.670663 5.822032 33 H 5.510837 6.108040 5.998482 4.906506 3.911563 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391351 4.388035 3.711105 2.720456 37 H 5.619651 6.443306 7.270282 7.651881 7.172026 38 H 7.210881 7.831772 8.375069 8.754565 8.441075 39 H 9.229899 9.681195 9.979944 10.342332 10.178114 40 H 8.337597 8.617656 8.304268 8.276532 8.242155 41 H 5.999816 6.446830 6.264041 6.158154 5.942506 42 H 4.300112 5.231667 5.249865 4.237856 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049094 9.481730 10.915903 33 H 5.014361 6.460994 8.788461 8.611998 9.788728 34 H 2.959984 3.087634 4.335751 4.719750 6.058496 35 H 4.902220 5.340561 6.806815 6.389187 7.097578 36 H 1.084787 2.123878 4.473734 3.903871 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402270 41 H 4.453726 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478416 6.206919 7.348786 43 H 3.054080 4.067474 6.032201 6.075727 7.344307 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252099 13.650153 12.783016 11.407891 33 H 11.075733 12.195939 12.177824 11.026698 9.779166 34 H 6.969138 8.247130 8.713359 8.012052 6.689557 35 H 8.171667 9.030406 8.948831 7.984124 7.003264 36 H 6.264242 7.322201 7.297140 6.197578 4.909179 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628210 9.735039 9.742246 8.635595 7.371083 43 H 8.468410 9.671500 9.894834 8.958972 7.647883 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464782 4.164852 0.000000 34 H 10.104904 5.615485 6.075239 0.000000 35 H 10.069670 8.092435 6.992951 4.187331 0.000000 36 H 8.611040 6.910829 4.891508 3.968931 5.151656 37 H 6.630389 9.733331 9.761091 5.043113 7.621778 38 H 4.579740 11.774683 11.296363 6.846434 8.506014 39 H 2.672691 14.056939 13.177972 9.017523 9.920851 40 H 2.673502 13.263415 11.200774 8.633027 8.174083 41 H 4.595033 10.788728 8.889310 6.303667 6.364938 42 H 11.044049 5.197641 2.576500 4.785608 6.232284 43 H 11.248728 4.794997 3.549552 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628210 2.245095 0.000000 39 H 8.326085 4.696558 2.451927 0.000000 40 H 6.506367 6.336502 4.950084 4.296197 0.000000 41 H 4.090018 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481377 8.878838 10.711910 8.882090 43 H 3.188510 6.905884 8.532999 10.555670 9.373344 41 42 43 41 H 0.000000 42 H 6.532806 0.000000 43 H 6.992951 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8029322770 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000007 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3332 3225. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2286 1829. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 Conv=0.28D-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 -0.000001067 0.000000132 -0.000000408 2 9 0.000000541 0.000001918 -0.000000390 3 9 0.000001491 -0.000000234 0.000000486 4 8 -0.000000547 -0.000000118 -0.000000159 5 1 -0.000000558 -0.000000089 -0.000000176 6 7 0.000000693 -0.000000506 0.000000342 7 7 -0.000000114 -0.000000395 0.000000070 8 7 0.000000271 -0.000000675 0.000000360 9 7 -0.000000229 -0.000000128 0.000000020 10 7 -0.000000398 -0.000000136 0.000000040 11 6 0.000000182 -0.000000194 0.000000131 12 6 0.000000779 -0.000000739 0.000000450 13 6 0.000000164 -0.000000848 0.000000353 14 6 -0.000000008 -0.000000313 0.000000077 15 6 0.000000472 0.000000138 0.000000091 16 6 0.000000306 0.000000827 -0.000000145 17 6 0.000000724 0.000001414 -0.000000182 18 6 0.000001407 0.000001290 0.000000095 19 6 0.000001370 0.000000681 0.000000310 20 6 0.000000973 0.000000207 0.000000421 21 6 0.000000115 -0.000000288 0.000000092 22 6 -0.000000369 -0.000000165 -0.000000104 23 6 -0.000001177 0.000000160 -0.000000487 24 6 -0.000000700 -0.000000013 -0.000000242 25 6 -0.000000633 -0.000000033 -0.000000205 26 6 -0.000001113 0.000000096 -0.000000425 27 6 -0.000001063 0.000000013 -0.000000401 28 6 -0.000000481 -0.000000135 -0.000000183 29 6 0.000000019 -0.000000231 0.000000042 30 6 -0.000000085 -0.000000237 0.000000035 31 6 -0.000000415 -0.000000164 -0.000000132 32 1 -0.000000052 -0.000000004 0.000000007 33 1 0.000001176 -0.000000941 0.000000709 34 1 -0.000000186 0.000000937 -0.000000358 35 1 0.000001581 0.000001549 0.000000065 36 1 0.000000413 -0.000000588 0.000000336 37 1 -0.000001597 0.000000335 -0.000000672 38 1 -0.000001542 0.000000281 -0.000000618 39 1 -0.000001420 0.000000205 -0.000000557 40 1 0.000000414 -0.000000425 0.000000281 41 1 0.000000283 -0.000000359 0.000000216 42 1 0.000000587 -0.000001022 0.000000520 43 1 -0.000000210 -0.000001203 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000633 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 0.000000034 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= 3.77D-11 DEPred=-1.41D-12 R=-2.68D+01 Trust test=-2.68D+01 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.58674583D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988010D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 -0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 -0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 -0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 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A44 2.18862 0.00000 0.00000 0.00000 0.00000 2.18862 A45 2.02806 -0.00000 0.00000 -0.00000 -0.00000 2.02805 A46 2.15008 -0.00000 0.00000 0.00000 0.00000 2.15008 A47 1.93212 0.00000 0.00000 -0.00000 -0.00000 1.93212 A48 1.93849 -0.00000 0.00000 -0.00000 -0.00000 1.93849 A49 1.98904 0.00000 0.00000 0.00000 0.00000 1.98904 A50 2.19543 0.00000 0.00000 0.00000 0.00000 2.19543 A51 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A52 1.93426 0.00000 0.00000 0.00000 0.00000 1.93426 A53 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A54 2.24818 -0.00000 0.00000 0.00000 0.00000 2.24818 A55 1.99302 -0.00000 0.00000 0.00000 0.00000 1.99302 A56 2.07723 -0.00000 0.00000 -0.00000 -0.00000 2.07723 A57 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A58 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A59 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A60 2.07396 0.00000 0.00000 -0.00000 -0.00000 2.07396 A61 2.10898 -0.00000 0.00000 -0.00000 -0.00000 2.10898 A62 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A63 2.07323 -0.00000 0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A65 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A66 2.09291 -0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A68 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A69 2.09607 -0.00000 0.00000 -0.00000 -0.00000 2.09607 A70 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A71 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A73 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A74 2.07542 0.00000 0.00000 -0.00000 -0.00000 2.07541 A75 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A76 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A77 3.14197 0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.01023 0.00000 0.00000 0.00000 0.00000 0.01023 D2 3.12739 0.00000 0.00000 0.00000 0.00000 3.12739 D3 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D4 3.13822 -0.00000 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1.18214 D23 2.24715 -0.00000 0.00000 -0.00001 -0.00001 2.24714 D24 0.09281 -0.00000 0.00000 -0.00001 -0.00001 0.09280 D25 -1.97804 -0.00000 0.00000 -0.00001 -0.00001 -1.97805 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D27 -3.12713 -0.00000 0.00000 -0.00000 -0.00000 -3.12713 D28 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D29 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D30 1.14516 -0.00000 0.00000 -0.00000 -0.00000 1.14516 D31 -1.36189 -0.00000 0.00000 -0.00000 -0.00000 -1.36189 D32 -2.66997 -0.00000 0.00000 -0.00000 -0.00000 -2.66997 D33 -3.02542 -0.00000 0.00000 -0.00000 -0.00000 -3.02543 D34 0.75071 -0.00000 0.00000 -0.00000 -0.00000 0.75071 D35 -0.55737 -0.00000 0.00000 -0.00000 -0.00000 -0.55737 D36 -0.92897 -0.00000 0.00000 -0.00000 -0.00000 -0.92898 D37 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 D38 1.53908 -0.00000 0.00000 -0.00000 -0.00000 1.53908 D39 -0.04210 0.00000 0.00000 -0.00000 -0.00000 -0.04210 D40 -2.56499 0.00000 0.00000 -0.00000 -0.00000 -2.56499 D41 2.45232 0.00000 0.00000 -0.00000 -0.00000 2.45232 D42 -0.07057 0.00000 0.00000 -0.00000 -0.00000 -0.07057 D43 0.09847 -0.00000 0.00000 -0.00000 -0.00000 0.09847 D44 2.66864 -0.00000 0.00000 -0.00000 -0.00000 2.66864 D45 -2.35732 -0.00000 0.00000 -0.00000 -0.00000 -2.35732 D46 0.21285 -0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86659 -0.00000 0.00000 -0.00001 -0.00001 -2.86660 D48 0.28901 -0.00000 0.00000 -0.00001 -0.00001 0.28900 D49 -0.27285 0.00000 0.00000 -0.00000 -0.00000 -0.27285 D50 2.88275 0.00000 0.00000 -0.00000 -0.00000 2.88275 D51 2.30172 -0.00000 0.00000 -0.00001 -0.00001 2.30172 D52 -0.82586 -0.00000 0.00000 -0.00001 -0.00001 -0.82587 D53 0.05896 0.00000 0.00000 0.00001 0.00001 0.05897 D54 3.05693 0.00000 0.00000 0.00001 0.00001 3.05694 D55 -2.49214 -0.00000 0.00000 0.00000 0.00000 -2.49214 D56 0.50583 -0.00000 0.00000 0.00000 0.00000 0.50583 D57 1.22439 0.00000 0.00000 0.00001 0.00001 1.22439 D58 -2.06083 0.00000 0.00000 0.00001 0.00001 -2.06083 D59 -0.20589 -0.00000 0.00000 0.00000 0.00000 -0.20589 D60 -2.56108 -0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 -0.00000 0.00000 -0.00000 -0.00000 2.31623 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02055 0.00000 0.00000 0.00000 0.00000 -0.02054 D66 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 D67 -2.83982 -0.00000 0.00000 0.00000 0.00000 -2.83982 D68 0.48939 -0.00000 0.00000 0.00000 0.00000 0.48939 D69 0.49329 0.00000 0.00000 0.00000 0.00000 0.49329 D70 -2.46068 0.00000 0.00000 -0.00000 -0.00000 -2.46068 D71 -0.26551 -0.00000 0.00000 0.00000 0.00000 -0.26550 D72 2.67514 -0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74838 -0.00000 0.00000 -0.00000 -0.00000 2.74838 D74 -0.24435 0.00000 0.00000 -0.00000 -0.00000 -0.24435 D75 -0.10658 -0.00000 0.00000 -0.00001 -0.00001 -0.10659 D76 3.00917 -0.00000 0.00000 -0.00001 -0.00001 3.00916 D77 1.22915 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0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13993 0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.778958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704792 5.287717 7.303582 2 9 0 -1.133244 7.890923 3.766132 3 9 0 3.822565 9.715667 3.919571 4 8 0 3.136780 5.682797 4.877094 5 1 0 3.383873 5.429994 3.961547 6 7 0 5.344246 7.383674 0.976043 7 7 0 4.519355 5.987256 2.532670 8 7 0 5.005894 7.108941 3.116847 9 7 0 2.010130 7.549712 8.469476 10 7 0 -0.422590 9.362521 15.450281 11 6 0 4.742474 6.202932 1.250439 12 6 0 5.487700 7.927080 2.170917 13 6 0 4.928923 7.269578 4.559364 14 6 0 3.522458 6.995635 5.054911 15 6 0 2.376006 8.048008 4.911726 16 6 0 1.037589 7.525802 4.551417 17 6 0 0.081558 8.356561 4.102345 18 6 0 0.274769 9.788454 4.207908 19 6 0 1.550858 10.215979 4.186951 20 6 0 2.585934 9.400613 4.372439 21 6 0 3.025131 7.624241 6.286459 22 6 0 2.275302 6.935010 7.356404 23 6 0 1.066974 5.490202 8.883084 24 6 0 1.322289 6.746507 9.352206 25 6 0 0.939917 7.292741 10.667431 26 6 0 0.257101 6.517407 11.611070 27 6 0 -0.095511 7.044567 12.840456 28 6 0 0.233020 8.368266 13.148866 29 6 0 0.915277 9.152609 12.215219 30 6 0 1.262907 8.615104 10.987782 31 6 0 -0.129852 8.918740 14.422294 32 1 0 4.461263 5.483662 0.494705 33 1 0 5.921450 8.890526 2.393947 34 1 0 0.833437 6.470104 4.665975 35 1 0 -0.580747 10.406693 4.473363 36 1 0 3.628603 8.430205 6.690200 37 1 0 0.550490 4.677667 9.371302 38 1 0 -0.004276 5.489169 11.389754 39 1 0 -0.624276 6.436090 13.564814 40 1 0 1.169654 10.178644 12.454671 41 1 0 1.791207 9.216180 10.258715 42 1 0 5.264821 8.271468 4.807234 43 1 0 5.590749 6.540352 5.033390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229215 0.000000 3 F 5.961815 5.283302 0.000000 4 O 2.845088 4.933879 4.201332 0.000000 5 H 3.742827 5.147689 4.308272 0.981423 0.000000 6 N 7.594499 7.071051 4.051921 4.794172 4.071014 7 N 5.583254 6.090752 4.038572 2.738711 1.908285 8 N 5.634082 6.222707 2.973156 2.936995 2.482606 9 N 2.563037 5.667334 5.355177 4.202370 5.167378 10 N 9.354062 11.797880 12.292409 11.747414 12.725758 11 C 6.834155 6.610756 4.506640 4.000178 3.129431 12 C 6.900789 6.810501 3.004914 4.229306 3.723961 13 C 4.674776 6.145336 2.759840 2.414664 2.475608 14 C 3.358187 4.913049 2.962708 1.379822 1.914649 15 C 3.713585 3.694848 2.420329 2.484793 2.961862 16 C 3.609515 2.337200 3.598726 2.812354 3.200844 17 C 4.722353 1.343728 3.984433 4.133234 4.414736 18 C 5.646663 2.403808 3.560237 5.049291 5.359421 19 C 5.833083 3.575945 2.341465 4.851926 5.129952 20 C 5.126785 4.059440 1.354107 3.792131 4.070792 21 C 2.870049 4.869831 3.257626 2.401661 3.216929 22 C 1.744089 5.042024 4.683791 2.908119 3.875443 23 C 1.715412 6.065280 7.077026 4.513219 5.439961 24 C 2.543862 6.208346 6.676886 4.944742 5.919674 25 C 3.990067 7.230750 7.727474 6.398916 7.376424 26 C 4.707695 8.084717 9.060936 7.371265 8.335128 27 C 6.081495 9.172599 10.102885 8.701566 9.672021 28 C 6.769286 9.493695 9.994009 9.168739 10.147322 29 C 6.299595 8.784951 8.808356 8.415625 9.384824 30 C 4.983984 7.643181 7.597546 7.032093 8.000713 31 C 8.199165 10.752534 11.250062 10.594954 11.573454 32 H 7.348288 6.913439 5.481560 4.582493 3.630790 33 H 7.407089 7.256088 2.722812 4.920359 4.568583 34 H 3.018985 2.587717 4.475006 2.443320 2.843021 35 H 6.279948 2.671054 4.491476 6.024798 6.383392 36 H 3.735307 5.613928 3.060461 3.328286 4.062845 37 H 2.445412 6.676669 8.112293 5.281770 6.153008 38 H 4.433767 8.072336 9.397427 7.233150 8.164638 39 H 6.778373 9.919161 11.115787 9.496813 10.454674 40 H 7.123290 9.275113 8.949873 9.027840 9.979259 41 H 4.916615 7.243091 6.675376 6.577021 7.518385 42 H 5.273361 6.493377 2.225705 3.351814 3.511001 43 H 4.671566 6.974386 3.801275 2.604187 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631979 6.149757 0.000000 10 N 15.705915 14.236569 13.662380 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204703 14.605941 13 C 3.609113 2.433019 1.453472 4.887413 12.313861 14 C 4.484043 2.893498 2.443258 3.775366 11.367905 15 C 4.974071 3.807959 3.319600 3.611060 10.982770 16 C 5.599177 4.308731 4.240189 4.037027 11.148582 17 C 6.198076 5.269870 5.174634 4.841717 11.403586 18 C 6.475146 5.939027 5.545606 5.117070 11.272030 19 C 5.720287 5.425010 4.768237 5.065563 11.466712 20 C 4.817866 4.332883 3.561527 4.532449 11.479166 21 C 5.799714 4.359285 3.772982 2.408598 9.944044 22 C 7.094274 5.403927 5.045813 1.298885 8.870302 23 C 9.187033 7.245258 7.168325 2.302650 7.767994 24 C 9.313550 7.569925 7.251206 1.377489 6.861097 25 C 10.645627 8.982818 8.577719 2.458129 5.386656 26 C 11.820882 10.043168 9.749500 3.742777 4.826613 27 C 13.056425 11.343075 10.980758 4.877946 3.505863 28 C 13.239020 11.693823 11.180681 5.071966 2.591308 29 C 12.209175 10.805582 10.182833 4.218836 3.507075 30 C 10.881575 9.433926 8.844778 2.834655 4.828398 31 C 14.598761 13.098545 12.548481 6.472233 1.157322 32 H 2.149741 2.100067 3.132695 8.594974 16.203913 33 H 2.148074 3.227087 2.129524 7.349031 14.523687 34 H 5.898949 4.286039 4.496366 4.125139 11.235876 35 H 7.515014 7.022020 6.627659 5.553729 11.027603 36 H 6.057248 4.903723 4.051113 2.561356 9.696411 37 H 10.039071 8.014600 8.054807 3.345517 7.736195 38 H 11.859224 9.957875 9.806449 4.102644 5.627230 39 H 13.964179 12.180583 11.887453 5.843177 3.487070 40 H 12.529883 11.279820 10.551529 4.847625 3.489266 41 H 10.106936 8.806845 8.110545 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952369 12.116579 43 H 4.151387 2.776220 2.082902 5.064220 12.354614 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612089 1.516165 0.000000 15 C 4.733867 4.148409 2.692117 1.562799 0.000000 16 C 5.135428 5.062736 3.899768 2.590204 1.481175 17 C 5.873297 5.756843 4.988721 3.820902 2.452507 18 C 6.446936 5.898195 5.303716 4.366318 2.817749 19 C 5.908813 4.980179 4.497922 3.874427 2.430282 20 C 4.962128 3.929153 3.172672 2.669600 1.471204 21 C 5.507348 4.805585 2.594816 1.469419 1.578238 22 C 6.626137 6.180047 3.870023 2.618386 2.688002 23 C 8.501444 8.398475 6.064271 4.790683 4.901798 24 C 8.810889 8.385423 6.021025 4.834206 4.745744 25 C 10.214052 9.657923 7.295286 6.185319 5.980044 26 C 11.294252 10.884063 8.492246 7.339924 7.191224 27 C 12.587412 12.074359 9.688759 8.585267 8.365408 28 C 12.907223 12.178738 9.850795 8.844017 8.517361 29 C 11.982255 11.103917 8.846879 7.919592 7.529601 30 C 10.617995 9.800988 7.521614 6.551887 6.203149 31 C 14.304298 13.514308 11.206620 10.236482 9.873622 32 H 1.080538 3.135849 4.464263 4.895190 5.516723 33 H 3.149723 1.079865 2.881252 4.052962 4.429359 34 H 5.197869 5.478162 4.174150 2.767361 2.220291 35 H 7.509696 6.948078 6.340769 5.367477 3.807617 36 H 5.982680 4.912565 2.752881 2.177942 2.208630 37 H 9.265397 9.315594 7.003102 5.730341 5.880436 38 H 11.218146 11.004188 8.611651 7.405236 7.360587 39 H 13.435036 13.015383 10.612768 9.482982 9.299242 40 H 12.413950 11.378518 9.215783 8.391883 7.930380 41 H 9.946792 8.985450 6.790959 5.916725 5.504263 42 H 4.147587 2.668041 1.085381 2.173689 2.899328 43 H 3.891547 3.182355 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438097 2.726699 2.349249 1.330643 0.000000 21 C 2.640149 3.737816 4.070465 3.646714 2.647993 22 C 3.122326 4.173993 4.696520 4.618983 3.883264 23 C 4.786217 5.660612 6.399987 6.679879 6.159908 24 C 4.871953 5.629629 6.067498 6.226503 5.782660 25 C 6.121232 6.705882 6.956755 7.135488 6.839548 26 C 7.173891 7.732674 8.093631 8.394688 8.132288 27 C 8.379956 8.837831 9.065699 9.362239 9.189582 28 C 8.676013 9.047797 9.053143 9.244818 9.144814 29 C 7.835516 8.194358 8.058013 8.123287 8.022580 30 C 6.531779 6.990828 6.951249 6.992640 6.791921 31 C 10.036802 10.337412 10.259327 10.453222 10.421482 32 H 5.687599 6.360064 7.060159 6.670679 5.822042 33 H 5.510830 6.108034 5.998478 4.906503 3.911559 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391349 4.388031 3.711101 2.720454 37 H 5.619647 6.443297 7.270269 7.651871 7.172021 38 H 7.210839 7.831707 8.375000 8.754515 8.441048 39 H 9.229874 9.681153 9.979895 10.342295 10.178094 40 H 8.337652 8.617731 8.304346 8.276588 8.242188 41 H 5.999880 6.446917 6.264131 6.158220 5.942546 42 H 4.300110 5.231665 5.249863 4.237853 2.939465 43 H 4.683446 5.875086 6.284204 5.526971 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511397 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339477 7.346274 9.049096 9.481732 10.915905 33 H 5.014359 6.460992 8.788461 8.611995 9.788725 34 H 2.959987 3.087639 4.335753 4.719759 6.058509 35 H 4.902215 5.340554 6.806799 6.389180 7.097577 36 H 1.084787 2.123878 4.473734 3.903869 4.933682 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929257 6.142959 5.894766 4.629056 3.402271 41 H 4.453723 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478419 6.206918 7.348783 43 H 3.054078 4.067473 6.032205 6.075724 7.344301 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252100 13.650156 12.783021 11.407895 33 H 11.075735 12.195939 12.177819 11.026687 9.779156 34 H 6.969127 8.247126 8.713378 8.012091 6.689597 35 H 8.171621 9.030370 8.948841 7.984181 7.003321 36 H 6.264246 7.322203 7.297135 6.197567 4.909167 37 H 2.913293 4.249066 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628220 9.735045 9.742239 8.635576 7.371064 43 H 8.468424 9.671508 9.894821 8.958939 7.647849 31 32 33 34 35 31 C 0.000000 32 H 15.061733 0.000000 33 H 13.464776 4.164851 0.000000 34 H 10.104924 5.615486 6.075231 0.000000 35 H 10.069684 8.092454 6.992947 4.187332 0.000000 36 H 8.611035 6.910831 4.891507 3.968933 5.151650 37 H 6.630390 9.733332 9.761090 5.043113 7.621761 38 H 4.579740 11.774682 11.296371 6.846400 8.505929 39 H 2.672691 14.056940 13.177976 9.017505 9.920789 40 H 2.673502 13.263421 11.200758 8.633081 8.174179 41 H 4.595033 10.788733 8.889293 6.303728 6.365044 42 H 11.044041 5.197641 2.576499 4.785606 6.232281 43 H 11.248712 4.794996 3.549554 4.771996 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628220 2.245094 0.000000 39 H 8.326090 4.696559 2.451927 0.000000 40 H 6.506350 6.336504 4.950084 4.296197 0.000000 41 H 4.089997 4.788004 4.288778 4.949116 2.476871 42 H 2.499594 7.481380 8.878859 10.711922 8.882061 43 H 3.188508 6.905888 8.533033 10.555690 9.373295 41 42 43 41 H 0.000000 42 H 6.532773 0.000000 43 H 6.992896 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193384 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8026491440 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000033 -0.000029 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2240 188. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3317 322. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 4 cycles NFock= 4 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 -0.000001039 0.000000215 -0.000000419 2 9 0.000000712 0.000002017 -0.000000392 3 9 0.000001285 -0.000000151 0.000000566 4 8 -0.000000507 -0.000000125 -0.000000226 5 1 -0.000000576 -0.000000132 -0.000000255 6 7 0.000000664 -0.000000513 0.000000650 7 7 -0.000000128 -0.000000318 -0.000000012 8 7 0.000000128 -0.000000593 0.000000448 9 7 -0.000000257 -0.000000229 -0.000000198 10 7 -0.000000310 -0.000000263 -0.000000252 11 6 0.000000149 -0.000000353 0.000000042 12 6 0.000000911 -0.000000691 0.000000359 13 6 0.000000375 -0.000000883 0.000000373 14 6 -0.000000120 -0.000000278 0.000000146 15 6 0.000000564 0.000000143 0.000000193 16 6 0.000000189 0.000000943 -0.000000173 17 6 0.000000547 0.000001163 -0.000000176 18 6 0.000001294 0.000001306 0.000000102 19 6 0.000001650 0.000000477 0.000000342 20 6 0.000001131 0.000000360 0.000000191 21 6 0.000000153 -0.000000189 0.000000073 22 6 -0.000000278 -0.000000048 -0.000000079 23 6 -0.000001194 0.000000143 -0.000000429 24 6 -0.000000734 -0.000000027 -0.000000173 25 6 -0.000000644 -0.000000095 -0.000000204 26 6 -0.000001092 0.000000143 -0.000000439 27 6 -0.000001014 -0.000000029 -0.000000442 28 6 -0.000000476 -0.000000117 -0.000000160 29 6 0.000000006 -0.000000279 -0.000000045 30 6 -0.000000079 -0.000000208 0.000000052 31 6 -0.000000525 -0.000000022 0.000000217 32 1 -0.000000093 -0.000000038 -0.000000035 33 1 0.000001151 -0.000000929 0.000000723 34 1 -0.000000207 0.000000916 -0.000000311 35 1 0.000001535 0.000001586 0.000000061 36 1 0.000000374 -0.000000639 0.000000352 37 1 -0.000001615 0.000000332 -0.000000629 38 1 -0.000001509 0.000000259 -0.000000612 39 1 -0.000001394 0.000000190 -0.000000515 40 1 0.000000375 -0.000000390 0.000000281 41 1 0.000000240 -0.000000360 0.000000194 42 1 0.000000560 -0.000001073 0.000000524 43 1 -0.000000199 -0.000001220 0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000056 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= -2.14D-11 DEPred=-1.78D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06576 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.76584555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988010D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28106 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 A26 2.03506 -0.00000 0.00000 -0.00000 -0.00000 2.03505 A27 2.15078 0.00000 0.00000 -0.00000 -0.00000 2.15078 A28 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A29 2.08160 -0.00000 0.00000 -0.00000 -0.00000 2.08160 A30 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A31 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A32 2.08177 -0.00000 0.00000 -0.00000 -0.00000 2.08177 A33 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A34 2.10896 0.00000 0.00000 0.00000 0.00000 2.10896 A35 2.07294 -0.00000 0.00000 0.00000 0.00000 2.07294 A36 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A37 2.02556 -0.00000 0.00000 -0.00000 -0.00000 2.02556 A38 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 A39 2.17560 0.00000 0.00000 0.00000 0.00000 2.17560 A40 2.14205 0.00000 0.00000 0.00000 0.00000 2.14205 A41 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 A42 2.11906 -0.00000 0.00000 -0.00000 -0.00000 2.11906 A43 2.09840 -0.00000 0.00000 -0.00000 -0.00000 2.09840 A44 2.18862 -0.00000 0.00000 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2.07323 -0.00000 0.00000 0.00000 0.00000 2.07323 A64 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A66 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A67 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 0.00000 0.00000 0.00000 0.00000 2.09607 A70 2.09108 0.00000 0.00000 0.00000 0.00000 2.09108 A71 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A72 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A73 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A74 2.07541 -0.00000 0.00000 0.00000 0.00000 2.07541 A75 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A76 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A77 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D2 3.12739 -0.00000 0.00000 -0.00000 -0.00000 3.12739 D3 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D4 3.13822 0.00000 0.00000 -0.00000 -0.00000 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0.00000 2.45232 D42 -0.07057 -0.00000 0.00000 0.00000 0.00000 -0.07057 D43 0.09847 0.00000 0.00000 0.00000 0.00000 0.09847 D44 2.66864 0.00000 0.00000 -0.00000 -0.00000 2.66864 D45 -2.35732 0.00000 0.00000 -0.00000 -0.00000 -2.35732 D46 0.21285 0.00000 0.00000 -0.00000 -0.00000 0.21285 D47 -2.86660 -0.00000 0.00000 0.00001 0.00001 -2.86659 D48 0.28900 -0.00000 0.00000 0.00001 0.00001 0.28901 D49 -0.27285 0.00000 0.00000 0.00000 0.00000 -0.27285 D50 2.88275 0.00000 0.00000 0.00000 0.00000 2.88275 D51 2.30172 0.00000 0.00000 0.00001 0.00001 2.30172 D52 -0.82587 0.00000 0.00000 0.00001 0.00001 -0.82586 D53 0.05897 -0.00000 0.00000 -0.00001 -0.00001 0.05896 D54 3.05694 -0.00000 0.00000 -0.00001 -0.00001 3.05693 D55 -2.49214 -0.00000 0.00000 -0.00000 -0.00000 -2.49214 D56 0.50583 -0.00000 0.00000 -0.00000 -0.00000 0.50583 D57 1.22439 -0.00000 0.00000 -0.00001 -0.00001 1.22439 D58 -2.06083 -0.00000 0.00000 -0.00001 -0.00001 -2.06083 D59 -0.20589 0.00000 0.00000 -0.00000 -0.00000 -0.20589 D60 -2.56108 0.00000 0.00000 -0.00000 -0.00000 -2.56108 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 -0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 -0.00000 -0.00000 -0.20196 D65 -0.02054 -0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 0.00000 0.00000 0.00000 0.00000 -2.83982 D68 0.48939 0.00000 0.00000 0.00000 0.00000 0.48939 D69 0.49329 -0.00000 0.00000 0.00000 0.00000 0.49329 D70 -2.46068 -0.00000 0.00000 0.00000 0.00000 -2.46068 D71 -0.26550 0.00000 0.00000 -0.00000 -0.00000 -0.26551 D72 2.67514 0.00000 0.00000 -0.00000 -0.00000 2.67514 D73 2.74838 0.00000 0.00000 0.00000 0.00000 2.74838 D74 -0.24435 -0.00000 0.00000 0.00000 0.00000 -0.24435 D75 -0.10659 0.00000 0.00000 0.00001 0.00001 -0.10658 D76 3.00916 0.00000 0.00000 0.00001 0.00001 3.00917 D77 1.22914 0.00000 0.00000 0.00001 0.00001 1.22915 D78 -1.93829 -0.00000 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3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.000100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704798 5.287712 7.303585 2 9 0 -1.133238 7.890950 3.766138 3 9 0 3.822584 9.715663 3.919579 4 8 0 3.136770 5.682795 4.877090 5 1 0 3.383856 5.429995 3.961539 6 7 0 5.344242 7.383671 0.976041 7 7 0 4.519334 5.987257 2.532662 8 7 0 5.005888 7.108933 3.116844 9 7 0 2.010131 7.549709 8.469476 10 7 0 -0.422609 9.362524 15.450273 11 6 0 4.742455 6.202936 1.250432 12 6 0 5.487706 7.927070 2.170917 13 6 0 4.928924 7.269563 4.559362 14 6 0 3.522458 6.995629 5.054911 15 6 0 2.376014 8.048011 4.911731 16 6 0 1.037592 7.525815 4.551425 17 6 0 0.081567 8.356580 4.102351 18 6 0 0.274788 9.788472 4.207913 19 6 0 1.550879 10.215988 4.186956 20 6 0 2.585950 9.400615 4.372444 21 6 0 3.025138 7.624236 6.286462 22 6 0 2.275305 6.935007 7.356406 23 6 0 1.066978 5.490198 8.883086 24 6 0 1.322291 6.746504 9.352207 25 6 0 0.939915 7.292739 10.667431 26 6 0 0.257142 6.517390 11.611088 27 6 0 -0.095474 7.044552 12.840472 28 6 0 0.233010 8.368267 13.148862 29 6 0 0.915225 9.152625 12.215196 30 6 0 1.262860 8.615118 10.987762 31 6 0 -0.129868 8.918742 14.422288 32 1 0 4.461232 5.483674 0.494695 33 1 0 5.921469 8.890509 2.393952 34 1 0 0.833432 6.470119 4.665985 35 1 0 -0.580724 10.406717 4.473367 36 1 0 3.628617 8.430194 6.690204 37 1 0 0.550492 4.677664 9.371304 38 1 0 -0.004194 5.489138 11.389789 39 1 0 -0.624205 6.436062 13.564844 40 1 0 1.169565 10.178673 12.454633 41 1 0 1.791128 9.216206 10.258681 42 1 0 5.264832 8.271448 4.807236 43 1 0 5.590745 6.540329 5.033381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229228 0.000000 3 F 5.961817 5.283303 0.000000 4 O 2.845086 4.933876 4.201332 0.000000 5 H 3.742826 5.147681 4.308270 0.981423 0.000000 6 N 7.594499 7.071048 4.051918 4.794173 4.071015 7 N 5.583251 6.090738 4.038565 2.738709 1.908283 8 N 5.634079 6.222701 2.973152 2.936994 2.482606 9 N 2.563037 5.667328 5.355176 4.202371 5.167378 10 N 9.354062 11.797862 12.292408 11.747416 12.725759 11 C 6.834154 6.610744 4.506635 4.000177 3.129430 12 C 6.900788 6.810502 3.004915 4.229307 3.723962 13 C 4.674771 6.145335 2.759840 2.414663 2.475608 14 C 3.358185 4.913048 2.962708 1.379822 1.914649 15 C 3.713589 3.694848 2.420330 2.484793 2.961860 16 C 3.609523 2.337200 3.598727 2.812353 3.200840 17 C 4.722365 1.343727 3.984434 4.133232 4.414729 18 C 5.646676 2.403808 3.560238 5.049289 5.359414 19 C 5.833093 3.575944 2.341465 4.851924 5.129945 20 C 5.126791 4.059441 1.354107 3.792131 4.070788 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744090 5.042025 4.683791 2.908120 3.875443 23 C 1.715412 6.065288 7.077028 4.513218 5.439960 24 C 2.543862 6.208345 6.676887 4.944743 5.919674 25 C 3.990067 7.230744 7.727473 6.398917 7.376424 26 C 4.707695 8.084742 9.060940 7.371264 8.335127 27 C 6.081495 9.172616 10.102888 8.701565 9.672020 28 C 6.769286 9.493681 9.994008 9.168740 10.147323 29 C 6.299595 8.784908 8.808349 8.415627 9.384826 30 C 4.983984 7.643138 7.597539 7.032096 8.000715 31 C 8.199165 10.752518 11.250060 10.594955 11.573455 32 H 7.348287 6.913423 5.481553 4.582492 3.630790 33 H 7.407088 7.256094 2.722817 4.920361 4.568585 34 H 3.018990 2.587717 4.475009 2.443319 2.843019 35 H 6.279964 2.671054 4.491476 6.024798 6.383386 36 H 3.735305 5.613930 3.060461 3.328287 4.062845 37 H 2.445413 6.676679 8.112295 5.281769 6.153008 38 H 4.433767 8.072391 9.397435 7.233146 8.164635 39 H 6.778372 9.919197 11.115794 9.496811 10.454673 40 H 7.123290 9.275049 8.949863 9.027844 9.979261 41 H 4.916615 7.243020 6.675364 6.577025 7.518388 42 H 5.273356 6.493379 2.225707 3.351813 3.511001 43 H 4.671558 6.974384 3.801276 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631977 6.149757 0.000000 10 N 15.705917 14.236570 13.662384 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204705 14.605945 13 C 3.609113 2.433019 1.453472 4.887416 12.313868 14 C 4.484044 2.893495 2.443257 3.775367 11.367907 15 C 4.974071 3.807952 3.319598 3.611056 10.982764 16 C 5.599179 4.308723 4.240187 4.037020 11.148569 17 C 6.198073 5.269857 5.174629 4.841712 11.403572 18 C 6.475139 5.939013 5.545599 5.117069 11.272021 19 C 5.720279 5.424995 4.768230 5.065563 11.466707 20 C 4.817862 4.332873 3.561522 4.532448 11.479162 21 C 5.799714 4.359282 3.772981 2.408598 9.944046 22 C 7.094274 5.403925 5.045811 1.298885 8.870303 23 C 9.187033 7.245255 7.168323 2.302650 7.767993 24 C 9.313550 7.569923 7.251206 1.377489 6.861097 25 C 10.645628 8.982816 8.577720 2.458129 5.386656 26 C 11.820881 10.043164 9.749496 3.742776 4.826613 27 C 13.056425 11.343072 10.980755 4.877947 3.505863 28 C 13.239021 11.693823 11.180683 5.071967 2.591308 29 C 12.209177 10.805583 10.182839 4.218836 3.507076 30 C 10.881576 9.433928 8.844784 2.834656 4.828398 31 C 14.598763 13.098545 12.548484 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203910 33 H 2.148074 3.227087 2.129524 7.349034 14.523693 34 H 5.898955 4.286035 4.496366 4.125127 11.235858 35 H 7.515006 7.022005 6.627652 5.553729 11.027593 36 H 6.057247 4.903721 4.051112 2.561359 9.696416 37 H 10.039071 8.014598 8.054805 3.345516 7.736194 38 H 11.859223 9.957868 9.806440 4.102644 5.627230 39 H 13.964179 12.180578 11.887448 5.843177 3.487070 40 H 12.529886 11.279824 10.551539 4.847626 3.489266 41 H 10.106938 8.806849 8.110556 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116586 43 H 4.151385 2.776222 2.082903 5.064227 12.354628 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733863 4.148411 2.692118 1.562800 0.000000 16 C 5.135423 5.062740 3.899768 2.590203 1.481175 17 C 5.873287 5.756844 4.988721 3.820901 2.452508 18 C 6.446923 5.898193 5.303716 4.366319 2.817750 19 C 5.908800 4.980176 4.497921 3.874426 2.430282 20 C 4.962119 3.929153 3.172672 2.669600 1.471204 21 C 5.507347 4.805586 2.594816 1.469419 1.578237 22 C 6.626135 6.180048 3.870023 2.618386 2.688002 23 C 8.501443 8.398475 6.064269 4.790682 4.901800 24 C 8.810888 8.385424 6.021026 4.834206 4.745743 25 C 10.214051 9.657925 7.295288 6.185320 5.980041 26 C 11.294251 10.884062 8.492240 7.339922 7.191230 27 C 12.587411 12.074358 9.688756 8.585266 8.365412 28 C 12.907222 12.178742 9.850801 8.844018 8.517356 29 C 11.982254 11.103923 8.846893 7.919595 7.529587 30 C 10.617994 9.800994 7.521628 6.551889 6.203134 31 C 14.304297 13.514312 11.206627 10.236484 9.873616 32 H 1.080538 3.135850 4.464264 4.895189 5.516717 33 H 3.149724 1.079865 2.881252 4.052965 4.429364 34 H 5.197870 5.478169 4.174150 2.767360 2.220291 35 H 7.509682 6.948076 6.340769 5.367477 3.807618 36 H 5.982678 4.912565 2.752881 2.177942 2.208630 37 H 9.265397 9.315594 7.003099 5.730340 5.880438 38 H 11.218144 11.004184 8.611638 7.405233 7.360601 39 H 13.435034 13.015381 10.612761 9.482980 9.299250 40 H 12.413950 11.378527 9.215803 8.391887 7.930360 41 H 9.946792 8.985459 6.790981 5.916730 5.504238 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182353 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646717 2.647994 22 C 3.122324 4.173994 4.696524 4.618987 3.883265 23 C 4.786219 5.660619 6.399998 6.679887 6.159913 24 C 4.871949 5.629629 6.067502 6.226507 5.782661 25 C 6.121225 6.705877 6.956755 7.135490 6.839548 26 C 7.173902 7.732695 8.093657 8.394708 8.132299 27 C 8.379962 8.837846 9.065719 9.362256 9.189590 28 C 8.676002 9.047786 9.053137 9.244816 9.144811 29 C 7.835489 8.194323 8.057980 8.123266 8.022567 30 C 6.531751 6.990793 6.951215 6.992618 6.791907 31 C 10.036790 10.337400 10.259319 10.453219 10.421479 32 H 5.687592 6.360050 7.060141 6.670662 5.822032 33 H 5.510837 6.108040 5.998483 4.906507 3.911563 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391351 4.388036 3.711106 2.720456 37 H 5.619650 6.443305 7.270280 7.651880 7.172026 38 H 7.210867 7.831751 8.375049 8.754551 8.441067 39 H 9.229890 9.681182 9.979930 10.342322 10.178108 40 H 8.337612 8.617679 8.304293 8.276550 8.242166 41 H 5.999834 6.446856 6.264070 6.158176 5.942519 42 H 4.300112 5.231667 5.249866 4.237856 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049095 9.481730 10.915903 33 H 5.014361 6.460994 8.788462 8.611998 9.788728 34 H 2.959984 3.087633 4.335750 4.719750 6.058497 35 H 4.902219 5.340560 6.806813 6.389186 7.097579 36 H 1.084787 2.123878 4.473734 3.903871 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453726 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478416 6.206919 7.348786 43 H 3.054080 4.067475 6.032202 6.075727 7.344307 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252099 13.650153 12.783017 11.407891 33 H 11.075734 12.195940 12.177824 11.026696 9.779164 34 H 6.969131 8.247125 8.713361 8.012061 6.689566 35 H 8.171654 9.030397 8.948835 7.984142 7.003282 36 H 6.264244 7.322203 7.297139 6.197575 4.909176 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628213 9.735041 9.742244 8.635590 7.371078 43 H 8.468415 9.671504 9.894832 8.958964 7.647875 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464782 4.164852 0.000000 34 H 10.104907 5.615485 6.075240 0.000000 35 H 10.069675 8.092435 6.992951 4.187331 0.000000 36 H 8.611040 6.910829 4.891508 3.968931 5.151656 37 H 6.630389 9.733331 9.761091 5.043112 7.621777 38 H 4.579740 11.774682 11.296366 6.846421 8.505989 39 H 2.672691 14.056939 13.177974 9.017514 9.920834 40 H 2.673503 13.263416 11.200771 8.633041 8.174113 41 H 4.595034 10.788729 8.889306 6.303683 6.364971 42 H 11.044048 5.197641 2.576500 4.785608 6.232284 43 H 11.248725 4.794997 3.549551 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628214 2.245094 0.000000 39 H 8.326088 4.696558 2.451927 0.000000 40 H 6.506363 6.336502 4.950084 4.296198 0.000000 41 H 4.090013 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481377 8.878845 10.711914 8.882083 43 H 3.188510 6.905884 8.533010 10.555678 9.373332 41 42 43 41 H 0.000000 42 H 6.532797 0.000000 43 H 6.992936 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193389 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028768647 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000020 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 912 274. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1768 1234. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001061 0.000000120 -0.000000417 2 9 0.000000479 0.000001899 -0.000000401 3 9 0.000001373 -0.000000280 0.000000540 4 8 -0.000000554 -0.000000108 -0.000000148 5 1 -0.000000558 -0.000000100 -0.000000164 6 7 0.000000723 -0.000000467 0.000000244 7 7 -0.000000103 -0.000000331 0.000000124 8 7 0.000000330 -0.000000710 0.000000264 9 7 -0.000000222 -0.000000158 0.000000039 10 7 -0.000000413 -0.000000117 0.000000080 11 6 0.000000156 -0.000000218 0.000000165 12 6 0.000000735 -0.000000765 0.000000585 13 6 0.000000111 -0.000000832 0.000000313 14 6 0.000000008 -0.000000266 0.000000084 15 6 0.000000403 0.000000183 0.000000039 16 6 0.000000336 0.000000845 -0.000000143 17 6 0.000000850 0.000001426 -0.000000142 18 6 0.000001284 0.000001200 0.000000095 19 6 0.000001358 0.000000870 0.000000292 20 6 0.000001208 0.000000027 0.000000437 21 6 0.000000090 -0.000000312 0.000000107 22 6 -0.000000363 -0.000000141 -0.000000104 23 6 -0.000001185 0.000000158 -0.000000473 24 6 -0.000000681 0.000000029 -0.000000265 25 6 -0.000000634 -0.000000025 -0.000000210 26 6 -0.000001103 0.000000093 -0.000000404 27 6 -0.000001044 0.000000087 -0.000000366 28 6 -0.000000491 -0.000000123 -0.000000161 29 6 -0.000000031 -0.000000259 0.000000102 30 6 -0.000000101 -0.000000239 0.000000038 31 6 -0.000000367 -0.000000230 -0.000000279 32 1 -0.000000051 -0.000000002 -0.000000003 33 1 0.000001183 -0.000000955 0.000000693 34 1 -0.000000183 0.000000972 -0.000000367 35 1 0.000001601 0.000001556 0.000000053 36 1 0.000000400 -0.000000601 0.000000322 37 1 -0.000001600 0.000000322 -0.000000675 38 1 -0.000001535 0.000000270 -0.000000615 39 1 -0.000001406 0.000000203 -0.000000566 40 1 0.000000406 -0.000000433 0.000000268 41 1 0.000000279 -0.000000355 0.000000212 42 1 0.000000586 -0.000001033 0.000000512 43 1 -0.000000214 -0.000001200 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000634 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 0.000000030 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= -5.46D-12 DEPred=-1.00D-11 R= 5.46D-01 Trust test= 5.46D-01 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.06411452D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988010D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 -0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 -0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -2.06083 D59 -0.20589 -0.00000 0.00000 -0.00000 -0.00000 -0.20589 D60 -2.56108 -0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 -0.00000 0.00000 -0.00000 -0.00000 2.31623 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02055 0.00000 0.00000 0.00000 0.00000 -0.02055 D66 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 D67 -2.83982 -0.00000 0.00000 -0.00000 -0.00000 -2.83982 D68 0.48939 -0.00000 0.00000 -0.00000 -0.00000 0.48938 D69 0.49329 0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46068 0.00000 0.00000 -0.00000 -0.00000 -2.46069 D71 -0.26551 0.00000 0.00000 0.00000 0.00000 -0.26550 D72 2.67514 0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74838 -0.00000 0.00000 -0.00000 -0.00000 2.74838 D74 -0.24435 0.00000 0.00000 -0.00000 -0.00000 -0.24435 D75 -0.10658 -0.00000 0.00000 -0.00001 -0.00001 -0.10659 D76 3.00917 -0.00000 0.00000 -0.00001 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-0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.138045D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704797 5.287714 7.303585 2 9 0 -1.133241 7.890929 3.766132 3 9 0 3.822571 9.715666 3.919577 4 8 0 3.136777 5.682797 4.877093 5 1 0 3.383866 5.429995 3.961544 6 7 0 5.344244 7.383674 0.976042 7 7 0 4.519346 5.987258 2.532666 8 7 0 5.005891 7.108939 3.116846 9 7 0 2.010130 7.549711 8.469476 10 7 0 -0.422596 9.362522 15.450278 11 6 0 4.742466 6.202935 1.250436 12 6 0 5.487702 7.927078 2.170917 13 6 0 4.928923 7.269573 4.559363 14 6 0 3.522458 6.995633 5.054911 15 6 0 2.376008 8.048008 4.911728 16 6 0 1.037590 7.525805 4.551420 17 6 0 0.081562 8.356565 4.102345 18 6 0 0.274775 9.788458 4.207907 19 6 0 1.550864 10.215981 4.186951 20 6 0 2.585938 9.400613 4.372441 21 6 0 3.025134 7.624239 6.286461 22 6 0 2.275303 6.935009 7.356405 23 6 0 1.066978 5.490200 8.883086 24 6 0 1.322290 6.746506 9.352207 25 6 0 0.939916 7.292740 10.667431 26 6 0 0.257111 6.517403 11.611074 27 6 0 -0.095502 7.044564 12.840460 28 6 0 0.233017 8.368267 13.148865 29 6 0 0.915263 9.152614 12.215213 30 6 0 1.262895 8.615108 10.987777 31 6 0 -0.129857 8.918741 14.422292 32 1 0 4.461250 5.483669 0.494701 33 1 0 5.921458 8.890520 2.393949 34 1 0 0.833436 6.470108 4.665980 35 1 0 -0.580741 10.406699 4.473359 36 1 0 3.628607 8.430201 6.690202 37 1 0 0.550494 4.677665 9.371305 38 1 0 -0.004255 5.489162 11.389763 39 1 0 -0.624259 6.436084 13.564821 40 1 0 1.169631 10.178652 12.454661 41 1 0 1.791187 9.216187 10.258706 42 1 0 5.264825 8.271462 4.807235 43 1 0 5.590748 6.540345 5.033386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229222 0.000000 3 F 5.961815 5.283303 0.000000 4 O 2.845087 4.933877 4.201332 0.000000 5 H 3.742827 5.147683 4.308272 0.981423 0.000000 6 N 7.594499 7.071048 4.051921 4.794173 4.071015 7 N 5.583253 6.090742 4.038569 2.738710 1.908284 8 N 5.634081 6.222702 2.973155 2.936995 2.482606 9 N 2.563037 5.667333 5.355174 4.202370 5.167378 10 N 9.354062 11.797877 12.292406 11.747415 12.725759 11 C 6.834155 6.610747 4.506639 4.000178 3.129431 12 C 6.900789 6.810500 3.004916 4.229307 3.723962 13 C 4.674774 6.145335 2.759839 2.414663 2.475608 14 C 3.358186 4.913048 2.962707 1.379822 1.914649 15 C 3.713587 3.694847 2.420329 2.484793 2.961861 16 C 3.609519 2.337200 3.598727 2.812353 3.200842 17 C 4.722359 1.343727 3.984434 4.133233 4.414732 18 C 5.646670 2.403808 3.560238 5.049290 5.359417 19 C 5.833088 3.575945 2.341465 4.851926 5.129949 20 C 5.126788 4.059440 1.354107 3.792131 4.070790 21 C 2.870049 4.869832 3.257624 2.401662 3.216929 22 C 1.744089 5.042026 4.683789 2.908120 3.875443 23 C 1.715412 6.065285 7.077026 4.513219 5.439961 24 C 2.543862 6.208347 6.676885 4.944743 5.919674 25 C 3.990067 7.230750 7.727471 6.398916 7.376424 26 C 4.707695 8.084725 9.060935 7.371265 8.335128 27 C 6.081495 9.172605 10.102883 8.701566 9.672021 28 C 6.769286 9.493692 9.994005 9.168739 10.147322 29 C 6.299595 8.784941 8.808351 8.415626 9.384825 30 C 4.983984 7.643171 7.597541 7.032094 8.000713 31 C 8.199165 10.752531 11.250058 10.594954 11.573454 32 H 7.348288 6.913428 5.481558 4.582493 3.630790 33 H 7.407089 7.256090 2.722817 4.920360 4.568584 34 H 3.018987 2.587717 4.475008 2.443320 2.843020 35 H 6.279957 2.671053 4.491476 6.024798 6.383388 36 H 3.735306 5.613929 3.060458 3.328286 4.062845 37 H 2.445412 6.676676 8.112293 5.281770 6.153008 38 H 4.433767 8.072351 9.397427 7.233149 8.164638 39 H 6.778373 9.919171 11.115787 9.496813 10.454674 40 H 7.123290 9.275098 8.949867 9.027841 9.979259 41 H 4.916615 7.243074 6.675370 6.577022 7.518386 42 H 5.273359 6.493377 2.225704 3.351813 3.511001 43 H 4.671563 6.974384 3.801274 2.604186 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631978 6.149757 0.000000 10 N 15.705916 14.236569 13.662381 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204704 14.605943 13 C 3.609113 2.433019 1.453472 4.887414 12.313864 14 C 4.484044 2.893497 2.443257 3.775367 11.367906 15 C 4.974071 3.807955 3.319598 3.611058 10.982767 16 C 5.599178 4.308726 4.240187 4.037025 11.148578 17 C 6.198073 5.269861 5.174630 4.841717 11.403583 18 C 6.475141 5.939018 5.545602 5.117071 11.272030 19 C 5.720282 5.425002 4.768233 5.065564 11.466712 20 C 4.817864 4.332877 3.561525 4.532448 11.479164 21 C 5.799714 4.359283 3.772981 2.408598 9.944045 22 C 7.094274 5.403926 5.045812 1.298885 8.870303 23 C 9.187034 7.245257 7.168325 2.302650 7.767994 24 C 9.313550 7.569924 7.251206 1.377489 6.861097 25 C 10.645628 8.982817 8.577719 2.458129 5.386656 26 C 11.820882 10.043166 9.749499 3.742777 4.826613 27 C 13.056425 11.343074 10.980757 4.877947 3.505863 28 C 13.239021 11.693823 11.180681 5.071966 2.591308 29 C 12.209175 10.805581 10.182834 4.218836 3.507076 30 C 10.881575 9.433926 8.844779 2.834655 4.828398 31 C 14.598762 13.098545 12.548482 6.472234 1.157322 32 H 2.149741 2.100067 3.132695 8.594972 16.203912 33 H 2.148074 3.227087 2.129524 7.349033 14.523689 34 H 5.898952 4.286036 4.496365 4.125134 11.235870 35 H 7.515008 7.022010 6.627654 5.553732 11.027605 36 H 6.057247 4.903721 4.051113 2.561357 9.696413 37 H 10.039072 8.014599 8.054807 3.345517 7.736195 38 H 11.859224 9.957873 9.806447 4.102644 5.627230 39 H 13.964180 12.180581 11.887452 5.843177 3.487070 40 H 12.529884 11.279821 10.551532 4.847625 3.489266 41 H 10.106936 8.806845 8.110547 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952370 12.116581 43 H 4.151386 2.776221 2.082902 5.064223 12.354620 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612090 1.516165 0.000000 15 C 4.733865 4.148410 2.692118 1.562800 0.000000 16 C 5.135424 5.062737 3.899768 2.590203 1.481175 17 C 5.873290 5.756842 4.988720 3.820901 2.452507 18 C 6.446928 5.898193 5.303716 4.366319 2.817750 19 C 5.908806 4.980178 4.497921 3.874427 2.430282 20 C 4.962123 3.929154 3.172672 2.669600 1.471204 21 C 5.507347 4.805585 2.594816 1.469419 1.578238 22 C 6.626136 6.180048 3.870023 2.618386 2.688002 23 C 8.501444 8.398476 6.064271 4.790682 4.901799 24 C 8.810888 8.385423 6.021026 4.834206 4.745743 25 C 10.214052 9.657924 7.295287 6.185320 5.980043 26 C 11.294252 10.884063 8.492245 7.339923 7.191225 27 C 12.587412 12.074359 9.688759 8.585267 8.365408 28 C 12.907223 12.178739 9.850797 8.844017 8.517359 29 C 11.982254 11.103918 8.846883 7.919593 7.529596 30 C 10.617994 9.800990 7.521618 6.551887 6.203144 31 C 14.304297 13.514309 11.206623 10.236483 9.873620 32 H 1.080538 3.135850 4.464263 4.895189 5.516719 33 H 3.149723 1.079865 2.881252 4.052964 4.429362 34 H 5.197869 5.478165 4.174150 2.767360 2.220290 35 H 7.509687 6.948076 6.340769 5.367477 3.807618 36 H 5.982679 4.912565 2.752881 2.177942 2.208630 37 H 9.265397 9.315594 7.003101 5.730341 5.880438 38 H 11.218146 11.004188 8.611648 7.405236 7.360590 39 H 13.435036 13.015383 10.612767 9.482981 9.299244 40 H 12.413949 11.378520 9.215789 8.391884 7.930374 41 H 9.946792 8.985452 6.790965 5.916726 5.504256 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891547 3.182354 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726699 2.349249 1.330643 0.000000 21 C 2.640148 3.737817 4.070467 3.646716 2.647993 22 C 3.122325 4.173995 4.696523 4.618986 3.883264 23 C 4.786218 5.660617 6.399993 6.679883 6.159910 24 C 4.871952 5.629631 6.067502 6.226505 5.782660 25 C 6.121230 6.705882 6.956757 7.135490 6.839548 26 C 7.173893 7.732681 8.093640 8.394694 8.132291 27 C 8.379957 8.837836 9.065706 9.362245 9.189583 28 C 8.676009 9.047795 9.053144 9.244818 9.144812 29 C 7.835508 8.194350 8.058006 8.123283 8.022576 30 C 6.531771 6.990820 6.951242 6.992636 6.791917 31 C 10.036798 10.337410 10.259327 10.453222 10.421480 32 H 5.687595 6.360055 7.060148 6.670670 5.822037 33 H 5.510834 6.108037 5.998480 4.906505 3.911562 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391350 4.388034 3.711104 2.720454 37 H 5.619650 6.443302 7.270276 7.651877 7.172023 38 H 7.210846 7.831719 8.375014 8.754526 8.441052 39 H 9.229878 9.681162 9.979906 10.342303 10.178097 40 H 8.337641 8.617719 8.304334 8.276579 8.242181 41 H 5.999868 6.446902 6.264118 6.158210 5.942538 42 H 4.300111 5.231666 5.249864 4.237855 2.939466 43 H 4.683446 5.875085 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339475 7.346273 9.049096 9.481731 10.915904 33 H 5.014360 6.460993 8.788462 8.611997 9.788726 34 H 2.959985 3.087637 4.335752 4.719756 6.058504 35 H 4.902219 5.340559 6.806807 6.389185 7.097581 36 H 1.084787 2.123878 4.473734 3.903870 4.933683 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870286 5.066915 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402271 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478418 6.206918 7.348784 43 H 3.054079 4.067474 6.032204 6.075726 7.344304 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252100 13.650154 12.783019 11.407893 33 H 11.075735 12.195940 12.177821 11.026690 9.779158 34 H 6.969126 8.247124 8.713371 8.012081 6.689587 35 H 8.171634 9.030381 8.948843 7.984175 7.003315 36 H 6.264246 7.322203 7.297136 6.197569 4.909169 37 H 2.913293 4.249066 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628218 9.735044 9.742240 8.635580 7.371068 43 H 8.468423 9.671509 9.894825 8.958947 7.647858 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464778 4.164851 0.000000 34 H 10.104917 5.615484 6.075235 0.000000 35 H 10.069686 8.092442 6.992949 4.187331 0.000000 36 H 8.611036 6.910830 4.891507 3.968932 5.151654 37 H 6.630390 9.733332 9.761091 5.043113 7.621771 38 H 4.579740 11.774682 11.296370 6.846404 8.505948 39 H 2.672691 14.056939 13.177976 9.017506 9.920804 40 H 2.673503 13.263418 11.200762 8.633069 8.174166 41 H 4.595033 10.788731 8.889297 6.303715 6.365029 42 H 11.044043 5.197641 2.576499 4.785607 6.232283 43 H 11.248717 4.794996 3.549552 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628219 2.245094 0.000000 39 H 8.326090 4.696559 2.451927 0.000000 40 H 6.506354 6.336503 4.950084 4.296197 0.000000 41 H 4.090001 4.788004 4.288778 4.949116 2.476871 42 H 2.499594 7.481379 8.878856 10.711921 8.882067 43 H 3.188509 6.905887 8.533028 10.555689 9.373307 41 42 43 41 H 0.000000 42 H 6.532779 0.000000 43 H 6.992908 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193386 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027108744 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000018 -0.000015 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3232. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3332 3225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3232. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2235 2143. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 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 -0.000001048 0.000000192 -0.000000410 2 9 0.000000662 0.000001993 -0.000000384 3 9 0.000001174 -0.000000270 0.000000590 4 8 -0.000000564 -0.000000134 -0.000000198 5 1 -0.000000557 -0.000000077 -0.000000189 6 7 0.000000687 -0.000000489 0.000000576 7 7 -0.000000153 -0.000000349 0.000000002 8 7 0.000000239 -0.000000633 0.000000370 9 7 -0.000000221 -0.000000181 -0.000000150 10 7 -0.000000350 -0.000000215 -0.000000148 11 6 0.000000131 -0.000000312 0.000000094 12 6 0.000000873 -0.000000681 0.000000395 13 6 0.000000281 -0.000000851 0.000000346 14 6 -0.000000057 -0.000000344 0.000000100 15 6 0.000000601 0.000000340 0.000000168 16 6 0.000000295 0.000000834 -0.000000132 17 6 0.000000411 0.000001123 -0.000000211 18 6 0.000001433 0.000001439 0.000000043 19 6 0.000001817 0.000000334 0.000000397 20 6 0.000001070 0.000000493 0.000000142 21 6 0.000000101 -0.000000225 0.000000148 22 6 -0.000000304 -0.000000088 -0.000000083 23 6 -0.000001190 0.000000159 -0.000000460 24 6 -0.000000724 -0.000000072 -0.000000206 25 6 -0.000000635 -0.000000074 -0.000000211 26 6 -0.000001084 0.000000107 -0.000000358 27 6 -0.000000943 0.000000190 -0.000000354 28 6 -0.000000529 -0.000000054 -0.000000009 29 6 -0.000000147 -0.000000359 0.000000131 30 6 -0.000000121 -0.000000154 0.000000067 31 6 -0.000000383 -0.000000223 -0.000000252 32 1 -0.000000088 -0.000000031 -0.000000037 33 1 0.000001172 -0.000000945 0.000000714 34 1 -0.000000211 0.000000867 -0.000000332 35 1 0.000001463 0.000001621 0.000000099 36 1 0.000000384 -0.000000629 0.000000336 37 1 -0.000001612 0.000000331 -0.000000645 38 1 -0.000001464 0.000000225 -0.000000606 39 1 -0.000001335 0.000000175 -0.000000547 40 1 0.000000338 -0.000000413 0.000000225 41 1 0.000000218 -0.000000339 0.000000159 42 1 0.000000571 -0.000001054 0.000000525 43 1 -0.000000201 -0.000001227 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001993 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000087 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= 2.68D-11 DEPred=-5.14D-12 R=-5.22D+00 Trust test=-5.22D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.85768329D-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: 0.16215 0.83785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 -0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 -0.00000 0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 0.00000 -0.00000 2.74666 R13 2.45454 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-0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.872188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704799 5.287711 7.303586 2 9 0 -1.133239 7.890947 3.766138 3 9 0 3.822582 9.715663 3.919580 4 8 0 3.136771 5.682795 4.877090 5 1 0 3.383857 5.429995 3.961540 6 7 0 5.344243 7.383672 0.976041 7 7 0 4.519335 5.987258 2.532662 8 7 0 5.005888 7.108934 3.116844 9 7 0 2.010131 7.549709 8.469476 10 7 0 -0.422609 9.362524 15.450273 11 6 0 4.742456 6.202936 1.250432 12 6 0 5.487706 7.927071 2.170917 13 6 0 4.928924 7.269564 4.559361 14 6 0 3.522458 6.995629 5.054911 15 6 0 2.376013 8.048010 4.911731 16 6 0 1.037592 7.525814 4.551424 17 6 0 0.081566 8.356578 4.102351 18 6 0 0.274786 9.788470 4.207913 19 6 0 1.550877 10.215987 4.186956 20 6 0 2.585948 9.400615 4.372445 21 6 0 3.025138 7.624236 6.286462 22 6 0 2.275306 6.935006 7.356406 23 6 0 1.066980 5.490197 8.883087 24 6 0 1.322291 6.746504 9.352207 25 6 0 0.939916 7.292739 10.667431 26 6 0 0.257137 6.517392 11.611085 27 6 0 -0.095479 7.044554 12.840470 28 6 0 0.233010 8.368267 13.148862 29 6 0 0.915231 9.152623 12.215198 30 6 0 1.262865 8.615116 10.987764 31 6 0 -0.129867 8.918742 14.422288 32 1 0 4.461234 5.483674 0.494695 33 1 0 5.921468 8.890510 2.393951 34 1 0 0.833433 6.470117 4.665985 35 1 0 -0.580727 10.406714 4.473367 36 1 0 3.628616 8.430194 6.690204 37 1 0 0.550494 4.677663 9.371305 38 1 0 -0.004204 5.489142 11.389785 39 1 0 -0.624215 6.436066 13.564840 40 1 0 1.169575 10.178670 12.454637 41 1 0 1.791138 9.216203 10.258685 42 1 0 5.264831 8.271450 4.807236 43 1 0 5.590745 6.540331 5.033382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229229 0.000000 3 F 5.961817 5.283303 0.000000 4 O 2.845086 4.933876 4.201332 0.000000 5 H 3.742826 5.147681 4.308270 0.981423 0.000000 6 N 7.594499 7.071049 4.051920 4.794173 4.071016 7 N 5.583251 6.090738 4.038566 2.738709 1.908284 8 N 5.634079 6.222701 2.973153 2.936995 2.482606 9 N 2.563037 5.667328 5.355174 4.202371 5.167378 10 N 9.354062 11.797862 12.292406 11.747416 12.725759 11 C 6.834155 6.610745 4.506636 4.000178 3.129431 12 C 6.900789 6.810502 3.004916 4.229307 3.723963 13 C 4.674771 6.145335 2.759840 2.414663 2.475609 14 C 3.358185 4.913048 2.962708 1.379822 1.914649 15 C 3.713589 3.694848 2.420329 2.484793 2.961860 16 C 3.609524 2.337200 3.598727 2.812353 3.200840 17 C 4.722365 1.343727 3.984434 4.133233 4.414729 18 C 5.646676 2.403808 3.560238 5.049290 5.359415 19 C 5.833093 3.575945 2.341465 4.851925 5.129946 20 C 5.126791 4.059441 1.354107 3.792131 4.070789 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744090 5.042025 4.683790 2.908120 3.875443 23 C 1.715412 6.065288 7.077027 4.513218 5.439960 24 C 2.543862 6.208345 6.676885 4.944743 5.919674 25 C 3.990067 7.230744 7.727472 6.398917 7.376424 26 C 4.707695 8.084739 9.060938 7.371264 8.335128 27 C 6.081495 9.172613 10.102886 8.701566 9.672020 28 C 6.769286 9.493681 9.994006 9.168740 10.147323 29 C 6.299595 8.784912 8.808348 8.415627 9.384826 30 C 4.983984 7.643142 7.597538 7.032095 8.000714 31 C 8.199165 10.752518 11.250058 10.594955 11.573455 32 H 7.348287 6.913424 5.481555 4.582493 3.630790 33 H 7.407089 7.256095 2.722819 4.920361 4.568585 34 H 3.018990 2.587717 4.475009 2.443320 2.843019 35 H 6.279964 2.671053 4.491476 6.024798 6.383386 36 H 3.735305 5.613930 3.060459 3.328287 4.062845 37 H 2.445412 6.676679 8.112294 5.281769 6.153008 38 H 4.433767 8.072384 9.397433 7.233147 8.164636 39 H 6.778372 9.919191 11.115791 9.496812 10.454673 40 H 7.123290 9.275055 8.949862 9.027844 9.979261 41 H 4.916615 7.243027 6.675363 6.577025 7.518388 42 H 5.273356 6.493378 2.225706 3.351813 3.511002 43 H 4.671559 6.974384 3.801275 2.604186 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631977 6.149757 0.000000 10 N 15.705917 14.236569 13.662383 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204705 14.605945 13 C 3.609113 2.433019 1.453472 4.887416 12.313868 14 C 4.484044 2.893495 2.443257 3.775367 11.367907 15 C 4.974072 3.807952 3.319598 3.611056 10.982764 16 C 5.599179 4.308723 4.240187 4.037020 11.148569 17 C 6.198074 5.269857 5.174629 4.841713 11.403572 18 C 6.475141 5.939013 5.545600 5.117068 11.272020 19 C 5.720281 5.424996 4.768231 5.065563 11.466706 20 C 4.817863 4.332873 3.561523 4.532448 11.479161 21 C 5.799714 4.359282 3.772981 2.408598 9.944045 22 C 7.094274 5.403925 5.045812 1.298885 8.870303 23 C 9.187034 7.245255 7.168324 2.302650 7.767994 24 C 9.313551 7.569923 7.251206 1.377489 6.861097 25 C 10.645628 8.982816 8.577720 2.458129 5.386656 26 C 11.820882 10.043164 9.749497 3.742776 4.826613 27 C 13.056425 11.343072 10.980756 4.877947 3.505863 28 C 13.239021 11.693823 11.180683 5.071967 2.591308 29 C 12.209177 10.805583 10.182838 4.218836 3.507076 30 C 10.881576 9.433928 8.844783 2.834656 4.828398 31 C 14.598763 13.098545 12.548484 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594972 16.203910 33 H 2.148074 3.227087 2.129524 7.349035 14.523693 34 H 5.898955 4.286035 4.496366 4.125128 11.235859 35 H 7.515007 7.022005 6.627652 5.553729 11.027592 36 H 6.057247 4.903721 4.051112 2.561358 9.696415 37 H 10.039072 8.014598 8.054806 3.345517 7.736194 38 H 11.859224 9.957869 9.806442 4.102644 5.627230 39 H 13.964180 12.180579 11.887449 5.843177 3.487070 40 H 12.529885 11.279823 10.551538 4.847626 3.489266 41 H 10.106938 8.806848 8.110554 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116586 43 H 4.151385 2.776222 2.082903 5.064226 12.354628 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733863 4.148412 2.692118 1.562800 0.000000 16 C 5.135423 5.062740 3.899768 2.590203 1.481175 17 C 5.873287 5.756844 4.988720 3.820901 2.452508 18 C 6.446924 5.898194 5.303716 4.366319 2.817750 19 C 5.908801 4.980178 4.497921 3.874427 2.430282 20 C 4.962120 3.929154 3.172672 2.669600 1.471204 21 C 5.507347 4.805586 2.594816 1.469419 1.578237 22 C 6.626136 6.180048 3.870023 2.618386 2.688002 23 C 8.501444 8.398476 6.064269 4.790682 4.901800 24 C 8.810888 8.385424 6.021026 4.834206 4.745743 25 C 10.214052 9.657925 7.295289 6.185320 5.980041 26 C 11.294251 10.884063 8.492242 7.339922 7.191229 27 C 12.587411 12.074359 9.688757 8.585266 8.365411 28 C 12.907222 12.178742 9.850801 8.844018 8.517356 29 C 11.982254 11.103922 8.846891 7.919595 7.529588 30 C 10.617994 9.800994 7.521626 6.551889 6.203135 31 C 14.304297 13.514312 11.206626 10.236484 9.873616 32 H 1.080538 3.135850 4.464263 4.895189 5.516718 33 H 3.149723 1.079865 2.881252 4.052965 4.429365 34 H 5.197870 5.478169 4.174150 2.767360 2.220290 35 H 7.509682 6.948077 6.340769 5.367478 3.807618 36 H 5.982678 4.912566 2.752881 2.177942 2.208630 37 H 9.265397 9.315594 7.003099 5.730340 5.880439 38 H 11.218144 11.004185 8.611640 7.405233 7.360599 39 H 13.435035 13.015382 10.612762 9.482980 9.299249 40 H 12.413950 11.378526 9.215800 8.391886 7.930361 41 H 9.946792 8.985458 6.790979 5.916729 5.504241 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182353 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646717 2.647994 22 C 3.122324 4.173994 4.696524 4.618987 3.883265 23 C 4.786219 5.660619 6.399997 6.679887 6.159912 24 C 4.871949 5.629629 6.067502 6.226506 5.782660 25 C 6.121225 6.705877 6.956755 7.135489 6.839547 26 C 7.173900 7.732692 8.093653 8.394705 8.132297 27 C 8.379960 8.837843 9.065716 9.362253 9.189588 28 C 8.676002 9.047786 9.053136 9.244814 9.144810 29 C 7.835491 8.194326 8.057983 8.123266 8.022567 30 C 6.531753 6.990796 6.951218 6.992619 6.791907 31 C 10.036790 10.337400 10.259318 10.453217 10.421477 32 H 5.687593 6.360050 7.060142 6.670664 5.822033 33 H 5.510838 6.108041 5.998484 4.906508 3.911565 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391351 4.388035 3.711105 2.720455 37 H 5.619651 6.443305 7.270280 7.651880 7.172025 38 H 7.210863 7.831746 8.375042 8.754546 8.441064 39 H 9.229887 9.681178 9.979925 10.342318 10.178105 40 H 8.337616 8.617683 8.304297 8.276553 8.242167 41 H 5.999839 6.446862 6.264076 6.158180 5.942520 42 H 4.300112 5.231667 5.249865 4.237856 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049095 9.481730 10.915903 33 H 5.014361 6.460995 8.788462 8.611998 9.788728 34 H 2.959984 3.087634 4.335751 4.719751 6.058498 35 H 4.902220 5.340560 6.806813 6.389186 7.097578 36 H 1.084787 2.123878 4.473734 3.903870 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478417 6.206919 7.348786 43 H 3.054079 4.067475 6.032203 6.075727 7.344307 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252099 13.650153 12.783017 11.407892 33 H 11.075735 12.195940 12.177824 11.026696 9.779164 34 H 6.969130 8.247124 8.713362 8.012063 6.689568 35 H 8.171650 9.030393 8.948835 7.984146 7.003286 36 H 6.264244 7.322203 7.297139 6.197574 4.909175 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628215 9.735042 9.742244 8.635589 7.371076 43 H 8.468417 9.671505 9.894832 8.958962 7.647872 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464781 4.164851 0.000000 34 H 10.104908 5.615485 6.075240 0.000000 35 H 10.069675 8.092436 6.992952 4.187331 0.000000 36 H 8.611039 6.910829 4.891508 3.968931 5.151656 37 H 6.630390 9.733332 9.761091 5.043113 7.621777 38 H 4.579740 11.774683 11.296368 6.846418 8.505982 39 H 2.672691 14.056939 13.177975 9.017512 9.920828 40 H 2.673503 13.263416 11.200770 8.633044 8.174120 41 H 4.595034 10.788729 8.889305 6.303687 6.364979 42 H 11.044047 5.197641 2.576499 4.785607 6.232284 43 H 11.248725 4.794997 3.549551 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628215 2.245094 0.000000 39 H 8.326088 4.696558 2.451927 0.000000 40 H 6.506361 6.336503 4.950084 4.296197 0.000000 41 H 4.090011 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481377 8.878847 10.711915 8.882080 43 H 3.188510 6.905885 8.533014 10.555680 9.373328 41 42 43 41 H 0.000000 42 H 6.532794 0.000000 43 H 6.992932 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193389 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028368552 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000014 0.000012 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1037 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2891 924. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001059 0.000000150 -0.000000417 2 9 0.000000528 0.000001916 -0.000000403 3 9 0.000001396 -0.000000239 0.000000527 4 8 -0.000000578 -0.000000087 -0.000000149 5 1 -0.000000538 -0.000000077 -0.000000175 6 7 0.000000693 -0.000000488 0.000000416 7 7 -0.000000112 -0.000000363 0.000000058 8 7 0.000000323 -0.000000643 0.000000297 9 7 -0.000000224 -0.000000176 -0.000000030 10 7 -0.000000350 -0.000000207 -0.000000123 11 6 0.000000145 -0.000000280 0.000000113 12 6 0.000000778 -0.000000701 0.000000522 13 6 0.000000158 -0.000000859 0.000000311 14 6 -0.000000012 -0.000000296 0.000000093 15 6 0.000000428 0.000000124 0.000000103 16 6 0.000000256 0.000000885 -0.000000185 17 6 0.000000818 0.000001388 -0.000000125 18 6 0.000001286 0.000001185 0.000000096 19 6 0.000001441 0.000000760 0.000000312 20 6 0.000001138 0.000000152 0.000000373 21 6 0.000000092 -0.000000281 0.000000108 22 6 -0.000000343 -0.000000122 -0.000000076 23 6 -0.000001183 0.000000175 -0.000000476 24 6 -0.000000690 -0.000000005 -0.000000256 25 6 -0.000000631 -0.000000042 -0.000000214 26 6 -0.000001117 0.000000113 -0.000000406 27 6 -0.000001031 0.000000138 -0.000000381 28 6 -0.000000503 -0.000000100 -0.000000099 29 6 -0.000000041 -0.000000314 0.000000119 30 6 -0.000000086 -0.000000220 0.000000052 31 6 -0.000000417 -0.000000166 -0.000000131 32 1 -0.000000061 -0.000000018 -0.000000019 33 1 0.000001174 -0.000000948 0.000000700 34 1 -0.000000185 0.000000941 -0.000000351 35 1 0.000001589 0.000001568 0.000000055 36 1 0.000000400 -0.000000602 0.000000329 37 1 -0.000001606 0.000000323 -0.000000661 38 1 -0.000001533 0.000000252 -0.000000627 39 1 -0.000001405 0.000000198 -0.000000566 40 1 0.000000406 -0.000000430 0.000000264 41 1 0.000000279 -0.000000359 0.000000200 42 1 0.000000584 -0.000001030 0.000000523 43 1 -0.000000205 -0.000001216 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000023 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= -1.55D-11 DEPred=-3.87D-11 R= 3.99D-01 Trust test= 3.99D-01 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.16498957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79693 0.20307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 -0.00000 0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 -0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 -0.00000 0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 -0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 -0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 -0.00000 0.00000 -0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00182 D91 0.00068 0.00000 -0.00000 0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 -0.00000 0.00000 -0.00000 -3.13983 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 -0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.011517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704799 5.287712 7.303586 2 9 0 -1.133239 7.890943 3.766136 3 9 0 3.822580 9.715664 3.919579 4 8 0 3.136772 5.682795 4.877091 5 1 0 3.383859 5.429995 3.961541 6 7 0 5.344242 7.383673 0.976042 7 7 0 4.519337 5.987258 2.532663 8 7 0 5.005889 7.108935 3.116845 9 7 0 2.010131 7.549709 8.469476 10 7 0 -0.422606 9.362524 15.450274 11 6 0 4.742457 6.202937 1.250433 12 6 0 5.487705 7.927073 2.170918 13 6 0 4.928924 7.269566 4.559362 14 6 0 3.522458 6.995630 5.054911 15 6 0 2.376012 8.048010 4.911730 16 6 0 1.037592 7.525812 4.551423 17 6 0 0.081566 8.356575 4.102349 18 6 0 0.274784 9.788467 4.207911 19 6 0 1.550875 10.215986 4.186955 20 6 0 2.585946 9.400614 4.372444 21 6 0 3.025137 7.624236 6.286462 22 6 0 2.275305 6.935007 7.356406 23 6 0 1.066979 5.490198 8.883087 24 6 0 1.322291 6.746504 9.352207 25 6 0 0.939916 7.292739 10.667431 26 6 0 0.257132 6.517394 11.611083 27 6 0 -0.095484 7.044556 12.840468 28 6 0 0.233012 8.368267 13.148862 29 6 0 0.915237 9.152621 12.215201 30 6 0 1.262871 8.615115 10.987767 31 6 0 -0.129865 8.918742 14.422289 32 1 0 4.461236 5.483674 0.494696 33 1 0 5.921466 8.890512 2.393951 34 1 0 0.833434 6.470115 4.665984 35 1 0 -0.580729 10.406711 4.473365 36 1 0 3.628614 8.430196 6.690203 37 1 0 0.550494 4.677664 9.371305 38 1 0 -0.004214 5.489146 11.389781 39 1 0 -0.624223 6.436070 13.564837 40 1 0 1.169586 10.178666 12.454642 41 1 0 1.791148 9.216200 10.258689 42 1 0 5.264830 8.271452 4.807236 43 1 0 5.590746 6.540333 5.033383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229228 0.000000 3 F 5.961816 5.283303 0.000000 4 O 2.845086 4.933876 4.201332 0.000000 5 H 3.742827 5.147681 4.308271 0.981423 0.000000 6 N 7.594499 7.071047 4.051919 4.794173 4.071015 7 N 5.583252 6.090738 4.038566 2.738709 1.908284 8 N 5.634079 6.222701 2.973153 2.936995 2.482606 9 N 2.563037 5.667329 5.355175 4.202371 5.167378 10 N 9.354062 11.797866 12.292406 11.747416 12.725759 11 C 6.834154 6.610744 4.506636 4.000178 3.129431 12 C 6.900789 6.810501 3.004915 4.229307 3.723963 13 C 4.674772 6.145335 2.759840 2.414663 2.475608 14 C 3.358185 4.913048 2.962708 1.379822 1.914649 15 C 3.713589 3.694848 2.420329 2.484793 2.961860 16 C 3.609523 2.337200 3.598727 2.812353 3.200840 17 C 4.722364 1.343727 3.984434 4.133232 4.414729 18 C 5.646675 2.403808 3.560238 5.049289 5.359415 19 C 5.833092 3.575945 2.341465 4.851925 5.129946 20 C 5.126790 4.059441 1.354107 3.792131 4.070789 21 C 2.870049 4.869832 3.257624 2.401662 3.216929 22 C 1.744089 5.042026 4.683790 2.908120 3.875443 23 C 1.715412 6.065288 7.077027 4.513218 5.439960 24 C 2.543862 6.208346 6.676885 4.944743 5.919674 25 C 3.990067 7.230746 7.727472 6.398917 7.376424 26 C 4.707695 8.084737 9.060937 7.371264 8.335128 27 C 6.081495 9.172612 10.102886 8.701565 9.672020 28 C 6.769286 9.493684 9.994006 9.168740 10.147323 29 C 6.299595 8.784919 8.808349 8.415627 9.384826 30 C 4.983984 7.643149 7.597539 7.032095 8.000714 31 C 8.199164 10.752522 11.250058 10.594955 11.573454 32 H 7.348287 6.913423 5.481555 4.582493 3.630790 33 H 7.407089 7.256093 2.722818 4.920361 4.568585 34 H 3.018990 2.587717 4.475008 2.443319 2.843019 35 H 6.279963 2.671054 4.491476 6.024798 6.383386 36 H 3.735305 5.613930 3.060459 3.328287 4.062845 37 H 2.445412 6.676679 8.112294 5.281769 6.153008 38 H 4.433767 8.072378 9.397432 7.233148 8.164636 39 H 6.778372 9.919188 11.115790 9.496812 10.454674 40 H 7.123290 9.275064 8.949863 9.027843 9.979261 41 H 4.916615 7.243037 6.675365 6.577024 7.518387 42 H 5.273356 6.493378 2.225706 3.351813 3.511001 43 H 4.671559 6.974384 3.801275 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631977 6.149757 0.000000 10 N 15.705916 14.236569 13.662383 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204704 14.605944 13 C 3.609113 2.433019 1.453472 4.887415 12.313867 14 C 4.484044 2.893496 2.443257 3.775367 11.367906 15 C 4.974071 3.807953 3.319598 3.611056 10.982764 16 C 5.599178 4.308723 4.240187 4.037021 11.148571 17 C 6.198072 5.269857 5.174629 4.841714 11.403575 18 C 6.475139 5.939014 5.545600 5.117069 11.272023 19 C 5.720280 5.424997 4.768231 5.065563 11.466708 20 C 4.817862 4.332874 3.561523 4.532448 11.479162 21 C 5.799714 4.359282 3.772981 2.408598 9.944045 22 C 7.094274 5.403925 5.045812 1.298885 8.870303 23 C 9.187034 7.245256 7.168324 2.302650 7.767993 24 C 9.313550 7.569923 7.251206 1.377489 6.861097 25 C 10.645628 8.982816 8.577720 2.458129 5.386656 26 C 11.820882 10.043165 9.749498 3.742776 4.826613 27 C 13.056425 11.343073 10.980756 4.877947 3.505863 28 C 13.239021 11.693823 11.180682 5.071967 2.591308 29 C 12.209176 10.805583 10.182838 4.218836 3.507075 30 C 10.881575 9.433927 8.844782 2.834656 4.828398 31 C 14.598762 13.098545 12.548483 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203910 33 H 2.148074 3.227087 2.129524 7.349034 14.523691 34 H 5.898954 4.286035 4.496366 4.125129 11.235861 35 H 7.515006 7.022006 6.627652 5.553730 11.027596 36 H 6.057247 4.903721 4.051112 2.561358 9.696414 37 H 10.039072 8.014598 8.054806 3.345517 7.736194 38 H 11.859223 9.957870 9.806443 4.102644 5.627230 39 H 13.964179 12.180579 11.887449 5.843177 3.487070 40 H 12.529885 11.279823 10.551537 4.847626 3.489266 41 H 10.106937 8.806847 8.110553 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952371 12.116584 43 H 4.151385 2.776222 2.082903 5.064226 12.354626 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733863 4.148411 2.692118 1.562800 0.000000 16 C 5.135423 5.062739 3.899768 2.590203 1.481175 17 C 5.873287 5.756843 4.988720 3.820901 2.452508 18 C 6.446923 5.898193 5.303716 4.366318 2.817750 19 C 5.908801 4.980177 4.497921 3.874426 2.430282 20 C 4.962120 3.929153 3.172672 2.669600 1.471204 21 C 5.507347 4.805586 2.594816 1.469419 1.578237 22 C 6.626135 6.180048 3.870023 2.618386 2.688002 23 C 8.501444 8.398475 6.064269 4.790682 4.901800 24 C 8.810888 8.385424 6.021026 4.834206 4.745743 25 C 10.214051 9.657924 7.295288 6.185320 5.980041 26 C 11.294251 10.884063 8.492242 7.339922 7.191229 27 C 12.587411 12.074359 9.688757 8.585266 8.365410 28 C 12.907222 12.178741 9.850800 8.844017 8.517356 29 C 11.982254 11.103921 8.846890 7.919594 7.529590 30 C 10.617994 9.800993 7.521625 6.551889 6.203137 31 C 14.304297 13.514311 11.206625 10.236483 9.873617 32 H 1.080538 3.135850 4.464263 4.895189 5.516717 33 H 3.149724 1.079865 2.881252 4.052965 4.429364 34 H 5.197869 5.478168 4.174150 2.767360 2.220290 35 H 7.509682 6.948076 6.340769 5.367477 3.807618 36 H 5.982678 4.912565 2.752881 2.177942 2.208630 37 H 9.265397 9.315594 7.003099 5.730340 5.880438 38 H 11.218144 11.004186 8.611641 7.405234 7.360598 39 H 13.435035 13.015381 10.612763 9.482980 9.299248 40 H 12.413949 11.378524 9.215798 8.391886 7.930364 41 H 9.946792 8.985457 6.790976 5.916728 5.504244 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182353 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646717 2.647994 22 C 3.122325 4.173995 4.696524 4.618987 3.883265 23 C 4.786219 5.660619 6.399997 6.679886 6.159912 24 C 4.871950 5.629630 6.067502 6.226506 5.782660 25 C 6.121226 6.705879 6.956756 7.135489 6.839548 26 C 7.173899 7.732690 8.093651 8.394703 8.132296 27 C 8.379960 8.837843 9.065715 9.362252 9.189587 28 C 8.676004 9.047789 9.053139 9.244816 9.144811 29 C 7.835495 8.194332 8.057988 8.123270 8.022569 30 C 6.531757 6.990801 6.951224 6.992623 6.791909 31 C 10.036792 10.337402 10.259321 10.453219 10.421478 32 H 5.687592 6.360050 7.060142 6.670664 5.822032 33 H 5.510836 6.108040 5.998483 4.906507 3.911563 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391351 4.388035 3.711105 2.720455 37 H 5.619651 6.443305 7.270280 7.651880 7.172025 38 H 7.210860 7.831741 8.375037 8.754543 8.441062 39 H 9.229886 9.681175 9.979922 10.342315 10.178104 40 H 8.337621 8.617691 8.304306 8.276559 8.242170 41 H 5.999845 6.446871 6.264085 6.158186 5.942524 42 H 4.300112 5.231667 5.249865 4.237856 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127296 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049095 9.481730 10.915903 33 H 5.014361 6.460994 8.788462 8.611997 9.788727 34 H 2.959984 3.087635 4.335751 4.719752 6.058500 35 H 4.902219 5.340560 6.806812 6.389186 7.097579 36 H 1.084787 2.123878 4.473734 3.903870 4.933684 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402270 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478417 6.206919 7.348785 43 H 3.054079 4.067475 6.032203 6.075727 7.344306 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929674 13.252099 13.650153 12.783017 11.407892 33 H 11.075734 12.195940 12.177823 11.026694 9.779162 34 H 6.969130 8.247125 8.713364 8.012067 6.689572 35 H 8.171648 9.030391 8.948837 7.984153 7.003293 36 H 6.264245 7.322203 7.297138 6.197573 4.909174 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628215 9.735042 9.742243 8.635587 7.371075 43 H 8.468418 9.671506 9.894830 8.958959 7.647870 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464780 4.164851 0.000000 34 H 10.104910 5.615484 6.075239 0.000000 35 H 10.069678 8.092435 6.992951 4.187331 0.000000 36 H 8.611038 6.910829 4.891507 3.968931 5.151656 37 H 6.630389 9.733332 9.761091 5.043113 7.621776 38 H 4.579740 11.774682 11.296368 6.846415 8.505976 39 H 2.672691 14.056939 13.177975 9.017511 9.920824 40 H 2.673502 13.263416 11.200768 8.633050 8.174130 41 H 4.595033 10.788729 8.889303 6.303693 6.364990 42 H 11.044046 5.197641 2.576500 4.785607 6.232284 43 H 11.248723 4.794997 3.549552 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628215 2.245094 0.000000 39 H 8.326088 4.696558 2.451927 0.000000 40 H 6.506360 6.336503 4.950084 4.296197 0.000000 41 H 4.090009 4.788004 4.288778 4.949116 2.476871 42 H 2.499594 7.481377 8.878848 10.711916 8.882078 43 H 3.188510 6.905885 8.533016 10.555682 9.373324 41 42 43 41 H 0.000000 42 H 6.532791 0.000000 43 H 6.992927 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193388 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028478316 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000003 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1184 247. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001048 0.000000146 -0.000000416 2 9 0.000000512 0.000001912 -0.000000394 3 9 0.000001445 -0.000000221 0.000000507 4 8 -0.000000549 -0.000000093 -0.000000159 5 1 -0.000000555 -0.000000088 -0.000000184 6 7 0.000000720 -0.000000489 0.000000357 7 7 -0.000000137 -0.000000326 0.000000082 8 7 0.000000292 -0.000000662 0.000000318 9 7 -0.000000234 -0.000000164 -0.000000042 10 7 -0.000000404 -0.000000144 0.000000008 11 6 0.000000148 -0.000000244 0.000000123 12 6 0.000000785 -0.000000761 0.000000518 13 6 0.000000165 -0.000000862 0.000000320 14 6 -0.000000021 -0.000000281 0.000000108 15 6 0.000000410 0.000000066 0.000000089 16 6 0.000000218 0.000000913 -0.000000202 17 6 0.000000921 0.000001450 -0.000000118 18 6 0.000001228 0.000001109 0.000000124 19 6 0.000001327 0.000000893 0.000000282 20 6 0.000001173 0.000000049 0.000000434 21 6 0.000000111 -0.000000296 0.000000086 22 6 -0.000000347 -0.000000121 -0.000000080 23 6 -0.000001184 0.000000154 -0.000000483 24 6 -0.000000679 0.000000005 -0.000000246 25 6 -0.000000620 -0.000000042 -0.000000219 26 6 -0.000001090 0.000000076 -0.000000370 27 6 -0.000000980 0.000000155 -0.000000336 28 6 -0.000000510 -0.000000096 -0.000000094 29 6 -0.000000113 -0.000000305 0.000000122 30 6 -0.000000120 -0.000000184 0.000000042 31 6 -0.000000357 -0.000000244 -0.000000302 32 1 -0.000000065 -0.000000008 -0.000000011 33 1 0.000001184 -0.000000953 0.000000704 34 1 -0.000000179 0.000000969 -0.000000346 35 1 0.000001631 0.000001548 0.000000040 36 1 0.000000402 -0.000000606 0.000000330 37 1 -0.000001609 0.000000325 -0.000000661 38 1 -0.000001486 0.000000242 -0.000000607 39 1 -0.000001361 0.000000181 -0.000000558 40 1 0.000000364 -0.000000420 0.000000236 41 1 0.000000238 -0.000000346 0.000000181 42 1 0.000000584 -0.000001030 0.000000522 43 1 -0.000000209 -0.000001205 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000631 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 0.000000052 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= -1.23D-11 DEPred=-2.01D-12 R= 6.10D+00 Trust test= 6.10D+00 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-7.15413400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28622 0.71378 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 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D109 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 0.00000 3.14116 D111 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 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=-4.075517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704800 5.287711 7.303586 2 9 0 -1.133238 7.890946 3.766137 3 9 0 3.822582 9.715664 3.919582 4 8 0 3.136772 5.682795 4.877090 5 1 0 3.383857 5.429995 3.961540 6 7 0 5.344242 7.383673 0.976041 7 7 0 4.519335 5.987259 2.532661 8 7 0 5.005888 7.108934 3.116844 9 7 0 2.010131 7.549709 8.469476 10 7 0 -0.422609 9.362525 15.450272 11 6 0 4.742455 6.202937 1.250431 12 6 0 5.487705 7.927072 2.170917 13 6 0 4.928924 7.269564 4.559361 14 6 0 3.522458 6.995629 5.054911 15 6 0 2.376013 8.048010 4.911731 16 6 0 1.037592 7.525813 4.551424 17 6 0 0.081567 8.356577 4.102350 18 6 0 0.274785 9.788469 4.207913 19 6 0 1.550877 10.215987 4.186957 20 6 0 2.585948 9.400615 4.372446 21 6 0 3.025138 7.624235 6.286462 22 6 0 2.275306 6.935006 7.356406 23 6 0 1.066980 5.490197 8.883087 24 6 0 1.322292 6.746504 9.352207 25 6 0 0.939916 7.292739 10.667431 26 6 0 0.257136 6.517393 11.611085 27 6 0 -0.095481 7.044555 12.840469 28 6 0 0.233010 8.368268 13.148861 29 6 0 0.915232 9.152623 12.215199 30 6 0 1.262867 8.615116 10.987765 31 6 0 -0.129867 8.918743 14.422287 32 1 0 4.461233 5.483676 0.494695 33 1 0 5.921467 8.890511 2.393951 34 1 0 0.833433 6.470117 4.665984 35 1 0 -0.580727 10.406712 4.473366 36 1 0 3.628616 8.430194 6.690204 37 1 0 0.550495 4.677663 9.371306 38 1 0 -0.004207 5.489143 11.389784 39 1 0 -0.624218 6.436068 13.564839 40 1 0 1.169578 10.178669 12.454638 41 1 0 1.791141 9.216202 10.258685 42 1 0 5.264831 8.271450 4.807236 43 1 0 5.590745 6.540331 5.033381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229229 0.000000 3 F 5.961816 5.283304 0.000000 4 O 2.845087 4.933876 4.201332 0.000000 5 H 3.742827 5.147680 4.308271 0.981423 0.000000 6 N 7.594500 7.071047 4.051921 4.794173 4.071016 7 N 5.583252 6.090737 4.038567 2.738709 1.908284 8 N 5.634079 6.222700 2.973154 2.936995 2.482606 9 N 2.563037 5.667328 5.355173 4.202371 5.167378 10 N 9.354062 11.797862 12.292403 11.747416 12.725759 11 C 6.834155 6.610743 4.506637 4.000178 3.129431 12 C 6.900789 6.810501 3.004917 4.229307 3.723963 13 C 4.674772 6.145334 2.759840 2.414663 2.475608 14 C 3.358185 4.913048 2.962708 1.379822 1.914649 15 C 3.713590 3.694847 2.420329 2.484793 2.961860 16 C 3.609524 2.337200 3.598727 2.812353 3.200840 17 C 4.722366 1.343727 3.984434 4.133232 4.414729 18 C 5.646676 2.403808 3.560238 5.049289 5.359414 19 C 5.833093 3.575945 2.341465 4.851925 5.129947 20 C 5.126791 4.059440 1.354107 3.792131 4.070789 21 C 2.870049 4.869832 3.257624 2.401662 3.216929 22 C 1.744089 5.042026 4.683789 2.908120 3.875443 23 C 1.715412 6.065289 7.077026 4.513219 5.439961 24 C 2.543862 6.208345 6.676884 4.944743 5.919674 25 C 3.990067 7.230745 7.727470 6.398917 7.376424 26 C 4.707695 8.084738 9.060936 7.371264 8.335128 27 C 6.081495 9.172612 10.102884 8.701566 9.672021 28 C 6.769286 9.493681 9.994003 9.168740 10.147323 29 C 6.299595 8.784913 8.808346 8.415627 9.384826 30 C 4.983984 7.643144 7.597536 7.032095 8.000714 31 C 8.199164 10.752518 11.250055 10.594955 11.573455 32 H 7.348288 6.913422 5.481556 4.582493 3.630790 33 H 7.407089 7.256094 2.722820 4.920361 4.568585 34 H 3.018991 2.587717 4.475009 2.443319 2.843019 35 H 6.279965 2.671053 4.491476 6.024798 6.383386 36 H 3.735305 5.613930 3.060458 3.328287 4.062845 37 H 2.445412 6.676680 8.112293 5.281770 6.153008 38 H 4.433767 8.072382 9.397431 7.233148 8.164636 39 H 6.778373 9.919190 11.115789 9.496812 10.454674 40 H 7.123290 9.275057 8.949859 9.027843 9.979261 41 H 4.916615 7.243030 6.675361 6.577024 7.518387 42 H 5.273356 6.493378 2.225705 3.351813 3.511002 43 H 4.671559 6.974384 3.801275 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631977 6.149757 0.000000 10 N 15.705916 14.236569 13.662383 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204705 14.605944 13 C 3.609113 2.433019 1.453472 4.887416 12.313867 14 C 4.484044 2.893495 2.443257 3.775367 11.367906 15 C 4.974071 3.807952 3.319598 3.611056 10.982763 16 C 5.599178 4.308722 4.240186 4.037020 11.148569 17 C 6.198072 5.269856 5.174628 4.841713 11.403572 18 C 6.475139 5.939012 5.545599 5.117068 11.272019 19 C 5.720280 5.424996 4.768231 5.065563 11.466704 20 C 4.817863 4.332873 3.561523 4.532447 11.479159 21 C 5.799714 4.359282 3.772981 2.408598 9.944045 22 C 7.094274 5.403925 5.045812 1.298885 8.870303 23 C 9.187034 7.245256 7.168324 2.302650 7.767993 24 C 9.313551 7.569923 7.251206 1.377489 6.861097 25 C 10.645628 8.982816 8.577720 2.458129 5.386656 26 C 11.820882 10.043165 9.749498 3.742776 4.826613 27 C 13.056425 11.343073 10.980756 4.877946 3.505863 28 C 13.239021 11.693823 11.180682 5.071967 2.591308 29 C 12.209176 10.805583 10.182838 4.218836 3.507075 30 C 10.881575 9.433927 8.844783 2.834656 4.828398 31 C 14.598762 13.098545 12.548483 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203910 33 H 2.148074 3.227087 2.129524 7.349034 14.523691 34 H 5.898954 4.286034 4.496366 4.125129 11.235859 35 H 7.515006 7.022004 6.627652 5.553729 11.027592 36 H 6.057247 4.903720 4.051112 2.561358 9.696415 37 H 10.039072 8.014598 8.054806 3.345517 7.736194 38 H 11.859224 9.957870 9.806443 4.102644 5.627230 39 H 13.964179 12.180579 11.887449 5.843177 3.487070 40 H 12.529884 11.279823 10.551537 4.847626 3.489266 41 H 10.106937 8.806848 8.110553 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116585 43 H 4.151385 2.776222 2.082903 5.064227 12.354628 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733863 4.148411 2.692118 1.562800 0.000000 16 C 5.135422 5.062739 3.899768 2.590203 1.481175 17 C 5.873286 5.756843 4.988720 3.820901 2.452507 18 C 6.446922 5.898193 5.303716 4.366318 2.817750 19 C 5.908801 4.980178 4.497922 3.874427 2.430283 20 C 4.962120 3.929154 3.172672 2.669600 1.471204 21 C 5.507347 4.805586 2.594816 1.469419 1.578237 22 C 6.626136 6.180048 3.870023 2.618386 2.688002 23 C 8.501444 8.398476 6.064269 4.790682 4.901800 24 C 8.810888 8.385424 6.021026 4.834206 4.745743 25 C 10.214051 9.657925 7.295289 6.185320 5.980041 26 C 11.294251 10.884063 8.492242 7.339922 7.191229 27 C 12.587411 12.074359 9.688757 8.585266 8.365410 28 C 12.907222 12.178741 9.850800 8.844017 8.517355 29 C 11.982254 11.103922 8.846891 7.919594 7.529588 30 C 10.617994 9.800993 7.521626 6.551889 6.203135 31 C 14.304297 13.514311 11.206626 10.236483 9.873616 32 H 1.080538 3.135850 4.464263 4.895189 5.516717 33 H 3.149724 1.079865 2.881252 4.052965 4.429365 34 H 5.197869 5.478168 4.174150 2.767360 2.220290 35 H 7.509681 6.948076 6.340769 5.367478 3.807618 36 H 5.982678 4.912565 2.752881 2.177942 2.208630 37 H 9.265398 9.315594 7.003100 5.730340 5.880439 38 H 11.218145 11.004186 8.611641 7.405234 7.360599 39 H 13.435035 13.015381 10.612763 9.482980 9.299248 40 H 12.413949 11.378524 9.215800 8.391886 7.930361 41 H 9.946791 8.985457 6.790978 5.916728 5.504241 42 H 4.147587 2.668041 1.085381 2.173689 2.899330 43 H 3.891547 3.182353 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349249 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646717 2.647993 22 C 3.122325 4.173995 4.696524 4.618987 3.883264 23 C 4.786220 5.660620 6.399997 6.679887 6.159912 24 C 4.871950 5.629629 6.067502 6.226506 5.782660 25 C 6.121225 6.705877 6.956754 7.135488 6.839546 26 C 7.173900 7.732692 8.093652 8.394703 8.132295 27 C 8.379960 8.837843 9.065714 9.362251 9.189586 28 C 8.676002 9.047786 9.053136 9.244813 9.144809 29 C 7.835491 8.194327 8.057983 8.123266 8.022566 30 C 6.531754 6.990797 6.951219 6.992619 6.791906 31 C 10.036790 10.337399 10.259318 10.453216 10.421476 32 H 5.687591 6.360049 7.060141 6.670664 5.822032 33 H 5.510837 6.108040 5.998483 4.906508 3.911565 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391351 4.388035 3.711105 2.720455 37 H 5.619652 6.443306 7.270280 7.651880 7.172025 38 H 7.210862 7.831744 8.375040 8.754545 8.441063 39 H 9.229887 9.681177 9.979923 10.342316 10.178104 40 H 8.337617 8.617685 8.304298 8.276553 8.242166 41 H 5.999840 6.446864 6.264077 6.158180 5.942520 42 H 4.300112 5.231667 5.249865 4.237856 2.939467 43 H 4.683445 5.875084 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127296 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049095 9.481731 10.915903 33 H 5.014361 6.460994 8.788462 8.611998 9.788728 34 H 2.959984 3.087635 4.335752 4.719752 6.058499 35 H 4.902220 5.340561 6.806813 6.389186 7.097578 36 H 1.084787 2.123878 4.473734 3.903870 4.933684 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929259 6.142959 5.894766 4.629056 3.402270 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478417 6.206919 7.348785 43 H 3.054080 4.067475 6.032203 6.075727 7.344307 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252099 13.650153 12.783017 11.407891 33 H 11.075735 12.195940 12.177823 11.026695 9.779163 34 H 6.969130 8.247125 8.713363 8.012064 6.689570 35 H 8.171649 9.030392 8.948835 7.984147 7.003288 36 H 6.264244 7.322203 7.297138 6.197574 4.909174 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628215 9.735042 9.742243 8.635588 7.371076 43 H 8.468418 9.671506 9.894832 8.958962 7.647872 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464780 4.164851 0.000000 34 H 10.104908 5.615484 6.075239 0.000000 35 H 10.069675 8.092434 6.992952 4.187331 0.000000 36 H 8.611038 6.910829 4.891508 3.968931 5.151656 37 H 6.630390 9.733332 9.761092 5.043114 7.621777 38 H 4.579740 11.774683 11.296368 6.846417 8.505980 39 H 2.672691 14.056939 13.177975 9.017512 9.920826 40 H 2.673502 13.263416 11.200768 8.633045 8.174122 41 H 4.595033 10.788729 8.889303 6.303689 6.364982 42 H 11.044047 5.197641 2.576500 4.785607 6.232284 43 H 11.248725 4.794997 3.549551 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628215 2.245094 0.000000 39 H 8.326088 4.696558 2.451927 0.000000 40 H 6.506360 6.336503 4.950084 4.296197 0.000000 41 H 4.090010 4.788004 4.288778 4.949116 2.476871 42 H 2.499594 7.481377 8.878847 10.711916 8.882079 43 H 3.188510 6.905885 8.533015 10.555682 9.373328 41 42 43 41 H 0.000000 42 H 6.532793 0.000000 43 H 6.992931 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193388 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028613554 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000001 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3435 1154. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3116 2933. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001072 0.000000167 -0.000000432 2 9 0.000000554 0.000001914 -0.000000403 3 9 0.000001274 -0.000000280 0.000000533 4 8 -0.000000566 -0.000000112 -0.000000163 5 1 -0.000000535 -0.000000073 -0.000000153 6 7 0.000000695 -0.000000472 0.000000403 7 7 -0.000000061 -0.000000381 0.000000084 8 7 0.000000289 -0.000000647 0.000000305 9 7 -0.000000187 -0.000000178 -0.000000050 10 7 -0.000000344 -0.000000187 0.000000006 11 6 0.000000188 -0.000000277 0.000000136 12 6 0.000000729 -0.000000704 0.000000477 13 6 0.000000166 -0.000000834 0.000000320 14 6 -0.000000017 -0.000000324 0.000000080 15 6 0.000000496 0.000000225 0.000000154 16 6 0.000000247 0.000000872 -0.000000179 17 6 0.000000727 0.000001317 -0.000000143 18 6 0.000001302 0.000001254 0.000000061 19 6 0.000001544 0.000000635 0.000000307 20 6 0.000001190 0.000000254 0.000000339 21 6 0.000000076 -0.000000252 0.000000127 22 6 -0.000000345 -0.000000112 -0.000000082 23 6 -0.000001201 0.000000168 -0.000000483 24 6 -0.000000699 -0.000000024 -0.000000241 25 6 -0.000000638 -0.000000041 -0.000000223 26 6 -0.000001207 0.000000128 -0.000000420 27 6 -0.000001074 0.000000214 -0.000000384 28 6 -0.000000510 -0.000000083 -0.000000053 29 6 -0.000000001 -0.000000367 0.000000197 30 6 -0.000000023 -0.000000213 0.000000092 31 6 -0.000000383 -0.000000237 -0.000000347 32 1 -0.000000051 -0.000000027 -0.000000019 33 1 0.000001158 -0.000000945 0.000000700 34 1 -0.000000184 0.000000917 -0.000000348 35 1 0.000001554 0.000001587 0.000000074 36 1 0.000000387 -0.000000613 0.000000324 37 1 -0.000001607 0.000000326 -0.000000661 38 1 -0.000001562 0.000000265 -0.000000644 39 1 -0.000001424 0.000000203 -0.000000590 40 1 0.000000439 -0.000000451 0.000000268 41 1 0.000000305 -0.000000368 0.000000207 42 1 0.000000573 -0.000001035 0.000000521 43 1 -0.000000205 -0.000001209 0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000084 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= -2.73D-12 DEPred=-4.08D-12 R= 6.69D-01 Trust test= 6.69D-01 RLast= 8.72D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.36031792D-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: 0.35225 0.64775 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 -0.00000 0.00000 -0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 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-0.00000 -0.00000 -0.00000 -0.00000 0.00182 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 -0.00000 0.00000 -0.00000 -3.13983 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.057079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704794 5.287714 7.303584 2 9 0 -1.133239 7.890944 3.766132 3 9 0 3.822579 9.715665 3.919579 4 8 0 3.136772 5.682796 4.877092 5 1 0 3.383859 5.429995 3.961542 6 7 0 5.344245 7.383670 0.976043 7 7 0 4.519339 5.987257 2.532665 8 7 0 5.005890 7.108934 3.116846 9 7 0 2.010129 7.549710 8.469475 10 7 0 -0.422600 9.362520 15.450278 11 6 0 4.742461 6.202934 1.250435 12 6 0 5.487706 7.927071 2.170918 13 6 0 4.928923 7.269567 4.559363 14 6 0 3.522457 6.995631 5.054911 15 6 0 2.376011 8.048010 4.911729 16 6 0 1.037591 7.525813 4.551421 17 6 0 0.081565 8.356576 4.102346 18 6 0 0.274783 9.788468 4.207909 19 6 0 1.550874 10.215987 4.186953 20 6 0 2.585946 9.400615 4.372443 21 6 0 3.025135 7.624238 6.286461 22 6 0 2.275302 6.935008 7.356405 23 6 0 1.066975 5.490200 8.883085 24 6 0 1.322289 6.746505 9.352206 25 6 0 0.939915 7.292740 10.667431 26 6 0 0.257134 6.517393 11.611084 27 6 0 -0.095480 7.044554 12.840470 28 6 0 0.233014 8.368266 13.148864 29 6 0 0.915237 9.152621 12.215202 30 6 0 1.262869 8.615115 10.987767 31 6 0 -0.129861 8.918739 14.422291 32 1 0 4.461241 5.483670 0.494699 33 1 0 5.921467 8.890511 2.393951 34 1 0 0.833433 6.470116 4.665981 35 1 0 -0.580730 10.406711 4.473361 36 1 0 3.628611 8.430197 6.690203 37 1 0 0.550490 4.677666 9.371303 38 1 0 -0.004211 5.489145 11.389782 39 1 0 -0.624218 6.436067 13.564839 40 1 0 1.169585 10.178666 12.454642 41 1 0 1.791143 9.216201 10.258688 42 1 0 5.264828 8.271454 4.807236 43 1 0 5.590745 6.540335 5.033385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229226 0.000000 3 F 5.961816 5.283303 0.000000 4 O 2.845086 4.933877 4.201332 0.000000 5 H 3.742826 5.147682 4.308271 0.981423 0.000000 6 N 7.594499 7.071049 4.051922 4.794173 4.071015 7 N 5.583251 6.090740 4.038568 2.738709 1.908283 8 N 5.634079 6.222701 2.973154 2.936994 2.482606 9 N 2.563037 5.667331 5.355175 4.202370 5.167378 10 N 9.354062 11.797873 12.292407 11.747415 12.725758 11 C 6.834154 6.610746 4.506638 4.000177 3.129430 12 C 6.900789 6.810501 3.004917 4.229307 3.723962 13 C 4.674772 6.145335 2.759840 2.414663 2.475609 14 C 3.358185 4.913048 2.962708 1.379822 1.914649 15 C 3.713588 3.694847 2.420329 2.484793 2.961860 16 C 3.609522 2.337200 3.598727 2.812353 3.200841 17 C 4.722363 1.343727 3.984434 4.133233 4.414730 18 C 5.646673 2.403808 3.560238 5.049290 5.359416 19 C 5.833091 3.575944 2.341465 4.851926 5.129948 20 C 5.126789 4.059440 1.354107 3.792131 4.070790 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744089 5.042026 4.683790 2.908119 3.875443 23 C 1.715412 6.065289 7.077027 4.513218 5.439960 24 C 2.543862 6.208347 6.676886 4.944742 5.919673 25 C 3.990067 7.230750 7.727472 6.398916 7.376424 26 C 4.707695 8.084742 9.060938 7.371264 8.335127 27 C 6.081495 9.172618 10.102887 8.701565 9.672020 28 C 6.769286 9.493690 9.994007 9.168739 10.147322 29 C 6.299595 8.784923 8.808350 8.415626 9.384825 30 C 4.983984 7.643151 7.597540 7.032095 8.000714 31 C 8.199164 10.752528 11.250060 10.594954 11.573454 32 H 7.348286 6.913425 5.481557 4.582492 3.630790 33 H 7.407089 7.256093 2.722819 4.920360 4.568585 34 H 3.018989 2.587717 4.475008 2.443320 2.843019 35 H 6.279961 2.671053 4.491476 6.024798 6.383387 36 H 3.735306 5.613929 3.060459 3.328287 4.062845 37 H 2.445412 6.676679 8.112294 5.281769 6.153007 38 H 4.433767 8.072384 9.397432 7.233147 8.164635 39 H 6.778372 9.919195 11.115792 9.496811 10.454673 40 H 7.123290 9.275068 8.949864 9.027843 9.979261 41 H 4.916615 7.243038 6.675366 6.577024 7.518387 42 H 5.273357 6.493378 2.225705 3.351813 3.511002 43 H 4.671560 6.974384 3.801275 2.604186 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631977 6.149757 0.000000 10 N 15.705917 14.236568 13.662382 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204705 14.605944 13 C 3.609113 2.433019 1.453472 4.887415 12.313865 14 C 4.484044 2.893496 2.443257 3.775366 11.367906 15 C 4.974072 3.807953 3.319598 3.611057 10.982767 16 C 5.599179 4.308724 4.240187 4.037023 11.148575 17 C 6.198074 5.269859 5.174629 4.841715 11.403581 18 C 6.475142 5.939016 5.545601 5.117070 11.272028 19 C 5.720283 5.424999 4.768232 5.065564 11.466711 20 C 4.817864 4.332875 3.561524 4.532448 11.479164 21 C 5.799714 4.359282 3.772981 2.408598 9.944045 22 C 7.094274 5.403924 5.045812 1.298885 8.870303 23 C 9.187034 7.245255 7.168324 2.302650 7.767993 24 C 9.313550 7.569923 7.251206 1.377489 6.861097 25 C 10.645628 8.982816 8.577719 2.458129 5.386656 26 C 11.820882 10.043164 9.749497 3.742777 4.826613 27 C 13.056425 11.343072 10.980755 4.877947 3.505862 28 C 13.239021 11.693822 11.180682 5.071967 2.591308 29 C 12.209177 10.805582 10.182837 4.218836 3.507075 30 C 10.881576 9.433927 8.844782 2.834656 4.828397 31 C 14.598762 13.098544 12.548482 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594972 16.203910 33 H 2.148074 3.227087 2.129524 7.349034 14.523692 34 H 5.898954 4.286035 4.496366 4.125131 11.235866 35 H 7.515008 7.022008 6.627653 5.553731 11.027603 36 H 6.057247 4.903721 4.051113 2.561358 9.696414 37 H 10.039071 8.014597 8.054806 3.345517 7.736194 38 H 11.859223 9.957869 9.806442 4.102644 5.627229 39 H 13.964179 12.180578 11.887448 5.843177 3.487070 40 H 12.529886 11.279823 10.551537 4.847626 3.489266 41 H 10.106938 8.806848 8.110553 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952371 12.116583 43 H 4.151385 2.776222 2.082903 5.064224 12.354622 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612091 1.516165 0.000000 15 C 4.733864 4.148411 2.692118 1.562800 0.000000 16 C 5.135424 5.062739 3.899768 2.590203 1.481175 17 C 5.873289 5.756843 4.988720 3.820901 2.452507 18 C 6.446926 5.898194 5.303716 4.366319 2.817750 19 C 5.908804 4.980179 4.497922 3.874427 2.430282 20 C 4.962122 3.929155 3.172672 2.669600 1.471204 21 C 5.507347 4.805586 2.594816 1.469419 1.578237 22 C 6.626135 6.180048 3.870022 2.618386 2.688002 23 C 8.501443 8.398475 6.064269 4.790682 4.901800 24 C 8.810888 8.385424 6.021026 4.834206 4.745744 25 C 10.214051 9.657924 7.295287 6.185319 5.980043 26 C 11.294251 10.884062 8.492241 7.339922 7.191230 27 C 12.587411 12.074358 9.688756 8.585266 8.365412 28 C 12.907222 12.178741 9.850798 8.844017 8.517359 29 C 11.982254 11.103922 8.846889 7.919594 7.529591 30 C 10.617995 9.800993 7.521624 6.551889 6.203139 31 C 14.304297 13.514311 11.206624 10.236483 9.873619 32 H 1.080538 3.135850 4.464263 4.895189 5.516718 33 H 3.149723 1.079865 2.881252 4.052965 4.429364 34 H 5.197869 5.478167 4.174150 2.767360 2.220290 35 H 7.509685 6.948077 6.340769 5.367478 3.807618 36 H 5.982679 4.912566 2.752881 2.177942 2.208630 37 H 9.265396 9.315594 7.003099 5.730340 5.880438 38 H 11.218144 11.004185 8.611640 7.405233 7.360599 39 H 13.435034 13.015381 10.612761 9.482980 9.299250 40 H 12.413950 11.378525 9.215797 8.391886 7.930366 41 H 9.946792 8.985458 6.790976 5.916728 5.504245 42 H 4.147587 2.668041 1.085381 2.173689 2.899330 43 H 3.891547 3.182353 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438097 2.726699 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070467 3.646716 2.647993 22 C 3.122325 4.173995 4.696524 4.618987 3.883264 23 C 4.786220 5.660619 6.399996 6.679886 6.159912 24 C 4.871952 5.629631 6.067503 6.226507 5.782661 25 C 6.121229 6.705881 6.956758 7.135491 6.839549 26 C 7.173902 7.732695 8.093655 8.394705 8.132297 27 C 8.379964 8.837848 9.065719 9.362255 9.189589 28 C 8.676007 9.047793 9.053143 9.244819 9.144813 29 C 7.835498 8.194335 8.057991 8.123272 8.022571 30 C 6.531759 6.990804 6.951226 6.992624 6.791910 31 C 10.036796 10.337407 10.259326 10.453222 10.421480 32 H 5.687593 6.360052 7.060145 6.670667 5.822035 33 H 5.510836 6.108039 5.998483 4.906508 3.911564 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391350 4.388034 3.711104 2.720455 37 H 5.619651 6.443305 7.270279 7.651879 7.172025 38 H 7.210864 7.831746 8.375041 8.754545 8.441064 39 H 9.229890 9.681181 9.979927 10.342319 10.178106 40 H 8.337624 8.617694 8.304308 8.276561 8.242171 41 H 5.999846 6.446872 6.264085 6.158186 5.942525 42 H 4.300111 5.231666 5.249865 4.237855 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703779 4.229334 32 H 6.339475 7.346272 9.049094 9.481730 10.915903 33 H 5.014361 6.460994 8.788462 8.611998 9.788728 34 H 2.959985 3.087636 4.335752 4.719754 6.058502 35 H 4.902219 5.340560 6.806812 6.389187 7.097582 36 H 1.084787 2.123878 4.473734 3.903870 4.933684 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402270 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478417 6.206918 7.348785 43 H 3.054079 4.067474 6.032202 6.075725 7.344304 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398294 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717406 2.452735 1.433986 2.453196 3.718581 32 H 11.929674 13.252099 13.650154 12.783018 11.407892 33 H 11.075734 12.195940 12.177823 11.026695 9.779163 34 H 6.969133 8.247128 8.713368 8.012070 6.689575 35 H 8.171652 9.030397 8.948843 7.984157 7.003296 36 H 6.264244 7.322202 7.297138 6.197573 4.909173 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628214 9.735041 9.742242 8.635587 7.371074 43 H 8.468415 9.671503 9.894827 8.958957 7.647868 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464780 4.164851 0.000000 34 H 10.104914 5.615484 6.075238 0.000000 35 H 10.069685 8.092439 6.992952 4.187331 0.000000 36 H 8.611037 6.910830 4.891508 3.968931 5.151655 37 H 6.630389 9.733331 9.761091 5.043114 7.621775 38 H 4.579740 11.774682 11.296367 6.846419 8.505981 39 H 2.672690 14.056939 13.177975 9.017516 9.920831 40 H 2.673502 13.263417 11.200769 8.633052 8.174133 41 H 4.595033 10.788730 8.889304 6.303695 6.364991 42 H 11.044045 5.197641 2.576499 4.785607 6.232283 43 H 11.248719 4.794997 3.549551 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628215 2.245094 0.000000 39 H 8.326087 4.696558 2.451927 0.000000 40 H 6.506359 6.336503 4.950084 4.296197 0.000000 41 H 4.090009 4.788004 4.288778 4.949116 2.476871 42 H 2.499594 7.481378 8.878847 10.711915 8.882077 43 H 3.188510 6.905885 8.533013 10.555678 9.373322 41 42 43 41 H 0.000000 42 H 6.532791 0.000000 43 H 6.992926 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193387 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027515174 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2470 2418. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2006 1919. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001061 0.000000101 -0.000000409 2 9 0.000000552 0.000001929 -0.000000396 3 9 0.000001256 -0.000000292 0.000000594 4 8 -0.000000573 -0.000000123 -0.000000201 5 1 -0.000000546 -0.000000055 -0.000000133 6 7 0.000000698 -0.000000458 0.000000407 7 7 -0.000000128 -0.000000361 0.000000048 8 7 0.000000308 -0.000000654 0.000000304 9 7 -0.000000250 -0.000000176 -0.000000010 10 7 -0.000000356 -0.000000208 -0.000000178 11 6 0.000000117 -0.000000270 0.000000146 12 6 0.000000814 -0.000000722 0.000000497 13 6 0.000000183 -0.000000838 0.000000317 14 6 -0.000000009 -0.000000330 0.000000060 15 6 0.000000518 0.000000316 0.000000108 16 6 0.000000348 0.000000820 -0.000000135 17 6 0.000000578 0.000001276 -0.000000193 18 6 0.000001380 0.000001319 0.000000070 19 6 0.000001716 0.000000560 0.000000354 20 6 0.000001048 0.000000308 0.000000250 21 6 0.000000111 -0.000000274 0.000000137 22 6 -0.000000355 -0.000000109 -0.000000070 23 6 -0.000001168 0.000000208 -0.000000470 24 6 -0.000000699 -0.000000009 -0.000000223 25 6 -0.000000627 -0.000000048 -0.000000205 26 6 -0.000001056 0.000000114 -0.000000481 27 6 -0.000001066 -0.000000075 -0.000000432 28 6 -0.000000476 -0.000000143 -0.000000211 29 6 0.000000050 -0.000000182 -0.000000042 30 6 -0.000000104 -0.000000294 -0.000000005 31 6 -0.000000510 -0.000000030 0.000000226 32 1 -0.000000070 -0.000000018 -0.000000025 33 1 0.000001177 -0.000000949 0.000000711 34 1 -0.000000199 0.000000893 -0.000000351 35 1 0.000001503 0.000001604 0.000000091 36 1 0.000000399 -0.000000614 0.000000328 37 1 -0.000001600 0.000000333 -0.000000670 38 1 -0.000001517 0.000000271 -0.000000602 39 1 -0.000001413 0.000000193 -0.000000524 40 1 0.000000387 -0.000000396 0.000000284 41 1 0.000000263 -0.000000353 0.000000212 42 1 0.000000579 -0.000001040 0.000000524 43 1 -0.000000205 -0.000001222 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001929 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000036 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= 2.18D-11 DEPred=-6.06D-12 R=-3.60D+00 Trust test=-3.60D+00 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.35699659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92396 0.07604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 -0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 -0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 -0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 -0.00000 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-0.00016 D110 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 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=-1.766139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704806 5.287709 7.303588 2 9 0 -1.133239 7.890944 3.766144 3 9 0 3.822582 9.715663 3.919581 4 8 0 3.136773 5.682794 4.877090 5 1 0 3.383858 5.429995 3.961539 6 7 0 5.344238 7.383675 0.976039 7 7 0 4.519332 5.987260 2.532659 8 7 0 5.005887 7.108935 3.116842 9 7 0 2.010134 7.549708 8.469477 10 7 0 -0.422617 9.362529 15.450268 11 6 0 4.742451 6.202940 1.250429 12 6 0 5.487704 7.927073 2.170915 13 6 0 4.928925 7.269564 4.559359 14 6 0 3.522460 6.995628 5.054910 15 6 0 2.376014 8.048009 4.911733 16 6 0 1.037593 7.525812 4.551428 17 6 0 0.081567 8.356576 4.102355 18 6 0 0.274786 9.788468 4.207917 19 6 0 1.550877 10.215986 4.186959 20 6 0 2.585948 9.400614 4.372447 21 6 0 3.025141 7.624234 6.286463 22 6 0 2.275310 6.935005 7.356407 23 6 0 1.066985 5.490195 8.883089 24 6 0 1.322295 6.746503 9.352208 25 6 0 0.939917 7.292739 10.667431 26 6 0 0.257132 6.517394 11.611083 27 6 0 -0.095487 7.044557 12.840466 28 6 0 0.233007 8.368269 13.148859 29 6 0 0.915234 9.152623 12.215199 30 6 0 1.262871 8.615115 10.987766 31 6 0 -0.129874 8.918746 14.422284 32 1 0 4.461227 5.483679 0.494692 33 1 0 5.921467 8.890511 2.393950 34 1 0 0.833434 6.470116 4.665989 35 1 0 -0.580727 10.406712 4.473372 36 1 0 3.628619 8.430193 6.690204 37 1 0 0.550501 4.677661 9.371308 38 1 0 -0.004213 5.489146 11.389781 39 1 0 -0.624228 6.436072 13.564834 40 1 0 1.169581 10.178668 12.454638 41 1 0 1.791148 9.216199 10.258688 42 1 0 5.264832 8.271450 4.807234 43 1 0 5.590747 6.540330 5.033378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229230 0.000000 3 F 5.961817 5.283304 0.000000 4 O 2.845087 4.933876 4.201331 0.000000 5 H 3.742827 5.147680 4.308270 0.981423 0.000000 6 N 7.594500 7.071048 4.051919 4.794173 4.071016 7 N 5.583251 6.090735 4.038564 2.738709 1.908283 8 N 5.634079 6.222700 2.973152 2.936995 2.482606 9 N 2.563037 5.667325 5.355173 4.202371 5.167378 10 N 9.354062 11.797851 12.292402 11.747417 12.725760 11 C 6.834155 6.610742 4.506635 4.000178 3.129431 12 C 6.900789 6.810502 3.004916 4.229308 3.723963 13 C 4.674771 6.145334 2.759839 2.414663 2.475608 14 C 3.358185 4.913048 2.962707 1.379822 1.914649 15 C 3.713590 3.694848 2.420329 2.484793 2.961860 16 C 3.609525 2.337200 3.598727 2.812353 3.200840 17 C 4.722366 1.343727 3.984434 4.133232 4.414728 18 C 5.646678 2.403808 3.560238 5.049289 5.359414 19 C 5.833094 3.575945 2.341465 4.851925 5.129945 20 C 5.126791 4.059441 1.354107 3.792130 4.070788 21 C 2.870049 4.869832 3.257624 2.401662 3.216929 22 C 1.744090 5.042025 4.683789 2.908120 3.875443 23 C 1.715412 6.065287 7.077026 4.513219 5.439961 24 C 2.543862 6.208341 6.676884 4.944743 5.919674 25 C 3.990067 7.230739 7.727470 6.398917 7.376425 26 C 4.707695 8.084728 9.060935 7.371265 8.335129 27 C 6.081495 9.172601 10.102883 8.701566 9.672021 28 C 6.769286 9.493672 9.994003 9.168741 10.147323 29 C 6.299595 8.784907 8.808346 8.415628 9.384826 30 C 4.983984 7.643139 7.597536 7.032096 8.000714 31 C 8.199165 10.752508 11.250055 10.594956 11.573455 32 H 7.348288 6.913420 5.481553 4.582493 3.630790 33 H 7.407089 7.256096 2.722820 4.920361 4.568585 34 H 3.018991 2.587717 4.475009 2.443319 2.843019 35 H 6.279966 2.671053 4.491476 6.024798 6.383385 36 H 3.735305 5.613930 3.060459 3.328287 4.062845 37 H 2.445412 6.676678 8.112293 5.281770 6.153009 38 H 4.433767 8.072371 9.397430 7.233148 8.164637 39 H 6.778373 9.919177 11.115788 9.496813 10.454674 40 H 7.123290 9.275052 8.949860 9.027844 9.979261 41 H 4.916615 7.243029 6.675362 6.577025 7.518387 42 H 5.273356 6.493379 2.225706 3.351813 3.511001 43 H 4.671558 6.974383 3.801275 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631977 6.149758 0.000000 10 N 15.705916 14.236570 13.662384 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204705 14.605945 13 C 3.609113 2.433019 1.453472 4.887416 12.313870 14 C 4.484044 2.893495 2.443257 3.775367 11.367907 15 C 4.974071 3.807951 3.319597 3.611054 10.982760 16 C 5.599179 4.308721 4.240187 4.037018 11.148563 17 C 6.198072 5.269854 5.174628 4.841710 11.403564 18 C 6.475138 5.939010 5.545599 5.117066 11.272011 19 C 5.720278 5.424993 4.768229 5.065562 11.466699 20 C 4.817862 4.332871 3.561522 4.532446 11.479157 21 C 5.799714 4.359281 3.772981 2.408598 9.944045 22 C 7.094274 5.403924 5.045812 1.298885 8.870303 23 C 9.187034 7.245256 7.168324 2.302650 7.767994 24 C 9.313551 7.569923 7.251207 1.377489 6.861097 25 C 10.645628 8.982817 8.577720 2.458129 5.386656 26 C 11.820882 10.043165 9.749499 3.742776 4.826613 27 C 13.056425 11.343073 10.980757 4.877947 3.505863 28 C 13.239021 11.693823 11.180684 5.071967 2.591308 29 C 12.209176 10.805583 10.182839 4.218836 3.507076 30 C 10.881575 9.433927 8.844783 2.834656 4.828398 31 C 14.598762 13.098546 12.548485 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203909 33 H 2.148074 3.227087 2.129524 7.349035 14.523693 34 H 5.898955 4.286034 4.496366 4.125125 11.235853 35 H 7.515005 7.022002 6.627651 5.553727 11.027582 36 H 6.057246 4.903720 4.051112 2.561359 9.696416 37 H 10.039072 8.014598 8.054806 3.345516 7.736194 38 H 11.859224 9.957870 9.806444 4.102644 5.627230 39 H 13.964180 12.180580 11.887451 5.843177 3.487070 40 H 12.529884 11.279823 10.551538 4.847626 3.489266 41 H 10.106937 8.806847 8.110553 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952372 12.116588 43 H 4.151385 2.776222 2.082903 5.064228 12.354633 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733862 4.148412 2.692118 1.562800 0.000000 16 C 5.135422 5.062740 3.899768 2.590203 1.481175 17 C 5.873285 5.756844 4.988720 3.820901 2.452508 18 C 6.446920 5.898193 5.303716 4.366318 2.817750 19 C 5.908798 4.980177 4.497921 3.874427 2.430282 20 C 4.962118 3.929154 3.172672 2.669600 1.471204 21 C 5.507346 4.805586 2.594816 1.469419 1.578237 22 C 6.626135 6.180049 3.870023 2.618386 2.688001 23 C 8.501444 8.398476 6.064270 4.790682 4.901799 24 C 8.810888 8.385424 6.021027 4.834207 4.745741 25 C 10.214051 9.657925 7.295290 6.185320 5.980039 26 C 11.294251 10.884063 8.492244 7.339923 7.191226 27 C 12.587411 12.074360 9.688760 8.585267 8.365407 28 C 12.907222 12.178742 9.850802 8.844018 8.517353 29 C 11.982253 11.103922 8.846892 7.919595 7.529586 30 C 10.617994 9.800993 7.521627 6.551889 6.203134 31 C 14.304297 13.514312 11.206628 10.236484 9.873613 32 H 1.080538 3.135850 4.464263 4.895188 5.516716 33 H 3.149724 1.079865 2.881252 4.052966 4.429366 34 H 5.197869 5.478170 4.174150 2.767360 2.220290 35 H 7.509679 6.948076 6.340769 5.367477 3.807618 36 H 5.982677 4.912565 2.752881 2.177942 2.208630 37 H 9.265398 9.315595 7.003099 5.730340 5.880438 38 H 11.218145 11.004187 8.611643 7.405234 7.360596 39 H 13.435035 13.015383 10.612765 9.482981 9.299245 40 H 12.413948 11.378525 9.215801 8.391886 7.930360 41 H 9.946791 8.985457 6.790978 5.916728 5.504241 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646717 2.647994 22 C 3.122324 4.173994 4.696524 4.618987 3.883264 23 C 4.786218 5.660618 6.399996 6.679886 6.159912 24 C 4.871947 5.629626 6.067500 6.226505 5.782659 25 C 6.121221 6.705873 6.956750 7.135486 6.839545 26 C 7.173894 7.732684 8.093645 8.394699 8.132293 27 C 8.379954 8.837834 9.065707 9.362246 9.189583 28 C 8.675997 9.047779 9.053129 9.244809 9.144806 29 C 7.835488 8.194322 8.057979 8.123264 8.022565 30 C 6.531751 6.990794 6.951216 6.992618 6.791906 31 C 10.036784 10.337392 10.259310 10.453211 10.421473 32 H 5.687590 6.360047 7.060138 6.670660 5.822030 33 H 5.510839 6.108042 5.998485 4.906509 3.911565 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391351 4.388036 3.711106 2.720456 37 H 5.619650 6.443305 7.270280 7.651880 7.172025 38 H 7.210856 7.831736 8.375033 8.754540 8.441060 39 H 9.229880 9.681167 9.979914 10.342310 10.178100 40 H 8.337614 8.617681 8.304295 8.276551 8.242165 41 H 5.999839 6.446864 6.264078 6.158181 5.942521 42 H 4.300112 5.231667 5.249866 4.237856 2.939468 43 H 4.683445 5.875084 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049095 9.481730 10.915903 33 H 5.014361 6.460995 8.788462 8.611998 9.788729 34 H 2.959984 3.087633 4.335749 4.719748 6.058494 35 H 4.902220 5.340560 6.806812 6.389183 7.097573 36 H 1.084787 2.123878 4.473734 3.903871 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929259 6.142959 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478417 6.206919 7.348786 43 H 3.054080 4.067475 6.032203 6.075729 7.344310 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929674 13.252099 13.650152 12.783016 11.407891 33 H 11.075736 12.195941 12.177824 11.026695 9.779163 34 H 6.969124 8.247118 8.713357 8.012060 6.689566 35 H 8.171641 9.030382 8.948826 7.984142 7.003284 36 H 6.264245 7.322204 7.297140 6.197575 4.909175 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628217 9.735044 9.742245 8.635589 7.371076 43 H 8.468422 9.671511 9.894836 8.958965 7.647874 31 32 33 34 35 31 C 0.000000 32 H 15.061730 0.000000 33 H 13.464782 4.164852 0.000000 34 H 10.104902 5.615484 6.075241 0.000000 35 H 10.069665 8.092431 6.992953 4.187331 0.000000 36 H 8.611040 6.910828 4.891508 3.968930 5.151657 37 H 6.630390 9.733332 9.761092 5.043111 7.621776 38 H 4.579740 11.774683 11.296369 6.846410 8.505970 39 H 2.672691 14.056939 13.177976 9.017504 9.920814 40 H 2.673503 13.263415 11.200769 8.633042 8.174117 41 H 4.595034 10.788728 8.889304 6.303687 6.364982 42 H 11.044049 5.197641 2.576500 4.785608 6.232284 43 H 11.248729 4.794997 3.549551 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628216 2.245094 0.000000 39 H 8.326090 4.696558 2.451927 0.000000 40 H 6.506361 6.336503 4.950084 4.296198 0.000000 41 H 4.090010 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481377 8.878849 10.711918 8.882080 43 H 3.188510 6.905885 8.533020 10.555687 9.373330 41 42 43 41 H 0.000000 42 H 6.532792 0.000000 43 H 6.992931 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193391 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8030092509 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2102 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3317 322. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 2 cycles NFock= 2 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 -0.000001086 0.000000171 -0.000000434 2 9 0.000000616 0.000001949 -0.000000395 3 9 0.000001286 -0.000000279 0.000000570 4 8 -0.000000565 -0.000000128 -0.000000105 5 1 -0.000000555 -0.000000112 -0.000000221 6 7 0.000000734 -0.000000477 0.000000401 7 7 -0.000000075 -0.000000346 0.000000104 8 7 0.000000252 -0.000000688 0.000000273 9 7 -0.000000200 -0.000000200 -0.000000001 10 7 -0.000000311 -0.000000238 -0.000000113 11 6 0.000000204 -0.000000257 0.000000143 12 6 0.000000725 -0.000000709 0.000000492 13 6 0.000000199 -0.000000855 0.000000306 14 6 -0.000000003 -0.000000339 0.000000130 15 6 0.000000499 0.000000262 0.000000091 16 6 0.000000239 0.000000839 -0.000000169 17 6 0.000000651 0.000001378 -0.000000174 18 6 0.000001336 0.000001227 0.000000059 19 6 0.000001476 0.000000652 0.000000361 20 6 0.000001208 0.000000251 0.000000320 21 6 0.000000097 -0.000000267 0.000000134 22 6 -0.000000338 -0.000000117 -0.000000101 23 6 -0.000001203 0.000000174 -0.000000441 24 6 -0.000000704 -0.000000000 -0.000000266 25 6 -0.000000662 -0.000000050 -0.000000208 26 6 -0.000001086 0.000000136 -0.000000435 27 6 -0.000001029 -0.000000046 -0.000000425 28 6 -0.000000466 -0.000000149 -0.000000188 29 6 0.000000022 -0.000000231 -0.000000018 30 6 -0.000000116 -0.000000241 0.000000018 31 6 -0.000000497 -0.000000045 0.000000081 32 1 -0.000000046 -0.000000030 -0.000000018 33 1 0.000001159 -0.000000947 0.000000688 34 1 -0.000000188 0.000000905 -0.000000354 35 1 0.000001559 0.000001579 0.000000049 36 1 0.000000384 -0.000000602 0.000000324 37 1 -0.000001601 0.000000331 -0.000000668 38 1 -0.000001520 0.000000264 -0.000000605 39 1 -0.000001385 0.000000195 -0.000000522 40 1 0.000000391 -0.000000401 0.000000288 41 1 0.000000244 -0.000000349 0.000000210 42 1 0.000000580 -0.000001019 0.000000516 43 1 -0.000000223 -0.000001191 0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001949 RMS 0.000000631 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 0.000000050 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= -4.55D-13 DEPred=-1.77D-12 R= 2.57D-01 Trust test= 2.57D-01 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-5.52527452D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988010D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 -0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28106 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 -0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A26 2.03505 0.00000 0.00000 0.00000 0.00000 2.03505 A27 2.15078 0.00000 0.00000 0.00000 0.00000 2.15078 A28 1.94326 -0.00000 0.00000 -0.00000 -0.00000 1.94326 A29 2.08160 0.00000 0.00000 0.00000 0.00000 2.08161 A30 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A31 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A32 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A33 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A34 2.10896 -0.00000 0.00000 0.00000 0.00000 2.10896 A35 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A36 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A37 2.02556 -0.00000 0.00000 -0.00000 -0.00000 2.02556 A38 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 A39 2.17560 0.00000 0.00000 0.00000 0.00000 2.17560 A40 2.14205 0.00000 0.00000 0.00000 0.00000 2.14205 A41 2.05648 -0.00000 0.00000 0.00000 0.00000 2.05648 A42 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A43 2.09840 0.00000 0.00000 -0.00000 -0.00000 2.09840 A44 2.18862 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2.10098 A63 2.07323 -0.00000 0.00000 0.00000 0.00000 2.07323 A64 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A66 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A67 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A69 2.09607 0.00000 0.00000 0.00000 0.00000 2.09607 A70 2.09108 -0.00000 0.00000 0.00000 0.00000 2.09108 A71 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A72 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A73 2.10863 0.00000 0.00000 -0.00000 -0.00000 2.10863 A74 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A75 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A76 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 A77 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D2 3.12739 -0.00000 0.00000 -0.00000 -0.00000 3.12739 D3 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D4 3.13822 0.00000 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-2.06083 D59 -0.20589 0.00000 0.00000 0.00000 0.00000 -0.20589 D60 -2.56108 -0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 -0.00000 -0.00000 -0.20196 D65 -0.02055 -0.00000 0.00000 0.00000 0.00000 -0.02055 D66 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 D67 -2.83982 0.00000 0.00000 0.00000 0.00000 -2.83982 D68 0.48938 0.00000 0.00000 0.00000 0.00000 0.48938 D69 0.49329 -0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46068 -0.00000 0.00000 -0.00000 -0.00000 -2.46069 D71 -0.26551 0.00000 0.00000 0.00000 0.00000 -0.26550 D72 2.67514 0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74838 -0.00000 0.00000 -0.00000 -0.00000 2.74838 D74 -0.24435 -0.00000 0.00000 -0.00000 -0.00000 -0.24435 D75 -0.10658 -0.00000 0.00000 -0.00002 -0.00002 -0.10660 D76 3.00917 -0.00000 0.00000 -0.00002 -0.00002 3.00915 D77 1.22915 -0.00000 0.00000 -0.00002 -0.00002 1.22913 D78 -1.93828 -0.00000 0.00000 -0.00002 -0.00002 -1.93830 D79 -2.70129 -0.00000 0.00000 -0.00002 -0.00002 -2.70131 D80 0.41446 -0.00000 0.00000 -0.00002 -0.00002 0.41445 D81 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D82 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D83 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D84 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D85 -3.12574 0.00000 0.00000 0.00002 0.00002 -3.12573 D86 0.01590 0.00000 0.00000 0.00002 0.00002 0.01592 D87 0.01619 0.00000 0.00000 0.00002 0.00002 0.01621 D88 -3.12535 -0.00000 0.00000 0.00001 0.00001 -3.12534 D89 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D90 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D91 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.181359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704766 5.287725 7.303574 2 9 0 -1.133237 7.890943 3.766098 3 9 0 3.822578 9.715668 3.919577 4 8 0 3.136767 5.682800 4.877095 5 1 0 3.383862 5.429995 3.961548 6 7 0 5.344257 7.383663 0.976054 7 7 0 4.519355 5.987249 2.532677 8 7 0 5.005895 7.108933 3.116856 9 7 0 2.010117 7.549715 8.469474 10 7 0 -0.422561 9.362505 15.450299 11 6 0 4.742481 6.202923 1.250447 12 6 0 5.487709 7.927070 2.170928 13 6 0 4.928920 7.269570 4.559372 14 6 0 3.522450 6.995635 5.054913 15 6 0 2.376004 8.048013 4.911721 16 6 0 1.037587 7.525814 4.551404 17 6 0 0.081564 8.356576 4.102321 18 6 0 0.274780 9.788469 4.207884 19 6 0 1.550871 10.215988 4.186938 20 6 0 2.585942 9.400617 4.372435 21 6 0 3.025120 7.624244 6.286458 22 6 0 2.275285 6.935016 7.356400 23 6 0 1.066952 5.490209 8.883078 24 6 0 1.322275 6.746511 9.352203 25 6 0 0.939911 7.292741 10.667432 26 6 0 0.257142 6.517390 11.611091 27 6 0 -0.095462 7.044547 12.840481 28 6 0 0.233031 8.368259 13.148875 29 6 0 0.915241 9.152619 12.215208 30 6 0 1.262863 8.615117 10.987768 31 6 0 -0.129832 8.918728 14.422308 32 1 0 4.461270 5.483655 0.494713 33 1 0 5.921461 8.890514 2.393959 34 1 0 0.833429 6.470117 4.665963 35 1 0 -0.580736 10.406712 4.473329 36 1 0 3.628593 8.430206 6.690202 37 1 0 0.550462 4.677676 9.371294 38 1 0 -0.004201 5.489141 11.389789 39 1 0 -0.624190 6.436056 13.564855 40 1 0 1.169589 10.178664 12.454649 41 1 0 1.791129 9.216206 10.258686 42 1 0 5.264822 8.271459 4.807244 43 1 0 5.590739 6.540341 5.033401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229220 0.000000 3 F 5.961815 5.283302 0.000000 4 O 2.845086 4.933877 4.201333 0.000000 5 H 3.742826 5.147684 4.308274 0.981423 0.000000 6 N 7.594496 7.071041 4.051924 4.794170 4.071013 7 N 5.583252 6.090745 4.038576 2.738710 1.908284 8 N 5.634080 6.222700 2.973158 2.936994 2.482605 9 N 2.563037 5.667350 5.355177 4.202369 5.167377 10 N 9.354062 11.797928 12.292415 11.747412 12.725757 11 C 6.834153 6.610747 4.506645 4.000177 3.129430 12 C 6.900787 6.810492 3.004916 4.229305 3.723960 13 C 4.674775 6.145334 2.759841 2.414663 2.475608 14 C 3.358186 4.913049 2.962708 1.379822 1.914649 15 C 3.713585 3.694848 2.420330 2.484793 2.961862 16 C 3.609517 2.337200 3.598727 2.812353 3.200842 17 C 4.722356 1.343727 3.984433 4.133233 4.414733 18 C 5.646667 2.403808 3.560238 5.049290 5.359418 19 C 5.833085 3.575944 2.341465 4.851925 5.129950 20 C 5.126786 4.059440 1.354107 3.792131 4.070792 21 C 2.870049 4.869833 3.257624 2.401662 3.216929 22 C 1.744089 5.042032 4.683790 2.908118 3.875442 23 C 1.715412 6.065298 7.077027 4.513217 5.439959 24 C 2.543862 6.208368 6.676888 4.944741 5.919672 25 C 3.990067 7.230781 7.727476 6.398914 7.376422 26 C 4.707695 8.084782 9.060943 7.371261 8.335125 27 C 6.081495 9.172665 10.102893 8.701562 9.672018 28 C 6.769286 9.493736 9.994013 9.168737 10.147321 29 C 6.299595 8.784962 8.808355 8.415624 9.384824 30 C 4.983984 7.643183 7.597544 7.032093 8.000713 31 C 8.199165 10.752580 11.250067 10.594952 11.573453 32 H 7.348285 6.913430 5.481566 4.582492 3.630789 33 H 7.407086 7.256079 2.722811 4.920357 4.568582 34 H 3.018985 2.587717 4.475008 2.443320 2.843020 35 H 6.279954 2.671053 4.491476 6.024799 6.383390 36 H 3.735307 5.613931 3.060458 3.328287 4.062845 37 H 2.445413 6.676687 8.112294 5.281768 6.153007 38 H 4.433767 8.072424 9.397437 7.233144 8.164633 39 H 6.778372 9.919247 11.115798 9.496808 10.454671 40 H 7.123290 9.275106 8.949869 9.027841 9.979260 41 H 4.916615 7.243061 6.675368 6.577023 7.518387 42 H 5.273360 6.493377 2.225704 3.351813 3.511001 43 H 4.671565 6.974385 3.801275 2.604187 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631978 6.149755 0.000000 10 N 15.705916 14.236567 13.662376 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436852 12 C 1.320452 2.198062 1.340252 7.204702 14.605939 13 C 3.609113 2.433019 1.453472 4.887411 12.313854 14 C 4.484042 2.893498 2.443257 3.775366 11.367904 15 C 4.974069 3.807959 3.319598 3.611064 10.982781 16 C 5.599173 4.308729 4.240186 4.037036 11.148605 17 C 6.198068 5.269865 5.174629 4.841732 11.403624 18 C 6.475138 5.939024 5.545602 5.117086 11.272073 19 C 5.720282 5.425008 4.768234 5.065573 11.466742 20 C 4.817864 4.332883 3.561526 4.532455 11.479182 21 C 5.799713 4.359285 3.772982 2.408598 9.944045 22 C 7.094272 5.403926 5.045811 1.298885 8.870303 23 C 9.187031 7.245255 7.168323 2.302650 7.767993 24 C 9.313548 7.569923 7.251204 1.377489 6.861097 25 C 10.645626 8.982815 8.577716 2.458129 5.386656 26 C 11.820879 10.043162 9.749492 3.742776 4.826613 27 C 13.056423 11.343070 10.980750 4.877946 3.505863 28 C 13.239020 11.693821 11.180677 5.071967 2.591308 29 C 12.209176 10.805582 10.182834 4.218836 3.507076 30 C 10.881575 9.433927 8.844780 2.834656 4.828398 31 C 14.598761 13.098543 12.548477 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594973 16.203914 33 H 2.148073 3.227087 2.129525 7.349029 14.523684 34 H 5.898946 4.286038 4.496364 4.125145 11.235894 35 H 7.515005 7.022016 6.627655 5.553749 11.027659 36 H 6.057247 4.903724 4.051114 2.561354 9.696408 37 H 10.039068 8.014597 8.054805 3.345517 7.736194 38 H 11.859220 9.957866 9.806436 4.102643 5.627230 39 H 13.964176 12.180575 11.887442 5.843177 3.487070 40 H 12.529885 11.279823 10.551533 4.847626 3.489266 41 H 10.106938 8.806849 8.110552 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952368 12.116573 43 H 4.151387 2.776219 2.082902 5.064216 12.354600 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612088 1.516165 0.000000 15 C 4.733866 4.148407 2.692118 1.562799 0.000000 16 C 5.135425 5.062732 3.899768 2.590204 1.481176 17 C 5.873291 5.756836 4.988720 3.820902 2.452508 18 C 6.446931 5.898188 5.303716 4.366319 2.817750 19 C 5.908810 4.980174 4.497922 3.874426 2.430282 20 C 4.962128 3.929151 3.172673 2.669600 1.471204 21 C 5.507348 4.805584 2.594816 1.469419 1.578237 22 C 6.626136 6.180046 3.870022 2.618385 2.688004 23 C 8.501442 8.398473 6.064268 4.790682 4.901802 24 C 8.810888 8.385420 6.021022 4.834205 4.745749 25 C 10.214051 9.657921 7.295281 6.185318 5.980051 26 C 11.294250 10.884058 8.492233 7.339920 7.191241 27 C 12.587410 12.074353 9.688746 8.585264 8.365424 28 C 12.907223 12.178736 9.850789 8.844015 8.517371 29 C 11.982255 11.103918 8.846881 7.919593 7.529602 30 C 10.617995 9.800990 7.521618 6.551888 6.203147 31 C 14.304298 13.514306 11.206614 10.236481 9.873633 32 H 1.080538 3.135850 4.464263 4.895190 5.516722 33 H 3.149723 1.079865 2.881252 4.052961 4.429356 34 H 5.197867 5.478160 4.174150 2.767361 2.220291 35 H 7.509690 6.948072 6.340770 5.367478 3.807619 36 H 5.982680 4.912565 2.752882 2.177942 2.208630 37 H 9.265395 9.315591 7.003099 5.730340 5.880440 38 H 11.218142 11.004180 8.611632 7.405231 7.360609 39 H 13.435034 13.015375 10.612751 9.482978 9.299263 40 H 12.413952 11.378522 9.215790 8.391885 7.930376 41 H 9.946794 8.985455 6.790972 5.916728 5.504252 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891546 3.182355 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640149 3.737818 4.070468 3.646715 2.647993 22 C 3.122330 4.174000 4.696527 4.618987 3.883265 23 C 4.786225 5.660626 6.400001 6.679888 6.159913 24 C 4.871964 5.629648 6.067518 6.226515 5.782666 25 C 6.121247 6.705907 6.956782 7.135506 6.839558 26 C 7.173925 7.732726 8.093685 8.394725 8.132309 27 C 8.379989 8.837884 9.065755 9.362278 9.189603 28 C 8.676033 9.047829 9.053180 9.244843 9.144827 29 C 7.835519 8.194366 8.058023 8.123294 8.022583 30 C 6.531777 6.990829 6.951251 6.992641 6.791920 31 C 10.036824 10.337448 10.259368 10.453251 10.421497 32 H 5.687597 6.360058 7.060153 6.670677 5.822042 33 H 5.510825 6.108026 5.998471 4.906497 3.911554 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479324 4.391351 4.388034 3.711102 2.720453 37 H 5.619655 6.443310 7.270282 7.651880 7.172025 38 H 7.210885 7.831776 8.375070 8.754564 8.441075 39 H 9.229917 9.681220 9.979966 10.342345 10.178121 40 H 8.337645 8.617724 8.304340 8.276582 8.242184 41 H 5.999860 6.446891 6.264104 6.158199 5.942532 42 H 4.300111 5.231665 5.249864 4.237854 2.939465 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127296 3.772685 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339477 7.346273 9.049094 9.481731 10.915905 33 H 5.014357 6.460990 8.788458 8.611993 9.788722 34 H 2.959987 3.087642 4.335760 4.719768 6.058522 35 H 4.902220 5.340564 6.806817 6.389204 7.097612 36 H 1.084787 2.123878 4.473734 3.903867 4.933680 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725980 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761019 4.149893 6.478417 6.206915 7.348779 43 H 3.054079 4.067472 6.032200 6.075717 7.344291 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252101 13.650156 12.783021 11.407895 33 H 11.075728 12.195933 12.177816 11.026689 9.779158 34 H 6.969157 8.247154 8.713393 8.012092 6.689593 35 H 8.171689 9.030441 8.948889 7.984196 7.003326 36 H 6.264239 7.322197 7.297132 6.197568 4.909169 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628207 9.735032 9.742233 8.635579 7.371069 43 H 8.468399 9.671484 9.894809 8.958941 7.647855 31 32 33 34 35 31 C 0.000000 32 H 15.061735 0.000000 33 H 13.464774 4.164851 0.000000 34 H 10.104941 5.615484 6.075228 0.000000 35 H 10.069736 8.092447 6.992939 4.187331 0.000000 36 H 8.611032 6.910832 4.891506 3.968933 5.151655 37 H 6.630389 9.733330 9.761088 5.043120 7.621779 38 H 4.579741 11.774682 11.296361 6.846442 8.506016 39 H 2.672691 14.056940 13.177967 9.017543 9.920879 40 H 2.673503 13.263421 11.200763 8.633073 8.174173 41 H 4.595034 10.788733 8.889300 6.303709 6.365014 42 H 11.044035 5.197641 2.576499 4.785607 6.232283 43 H 11.248699 4.794995 3.549556 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628210 2.245094 0.000000 39 H 8.326082 4.696558 2.451927 0.000000 40 H 6.506355 6.336502 4.950084 4.296198 0.000000 41 H 4.090006 4.788003 4.288778 4.949116 2.476871 42 H 2.499595 7.481378 8.878840 10.711905 8.882070 43 H 3.188510 6.905884 8.532997 10.555658 9.373307 41 42 43 41 H 0.000000 42 H 6.532787 0.000000 43 H 6.992917 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193378 0.0637133 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8021473438 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000038 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 912 274. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3279 2680. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001065 0.000000037 -0.000000387 2 9 0.000000504 0.000001892 -0.000000396 3 9 0.000001317 -0.000000302 0.000000567 4 8 -0.000000519 -0.000000122 -0.000000314 5 1 -0.000000556 -0.000000018 -0.000000027 6 7 0.000000743 -0.000000429 0.000000318 7 7 -0.000000129 -0.000000339 0.000000033 8 7 0.000000311 -0.000000599 0.000000282 9 7 -0.000000236 -0.000000153 -0.000000039 10 7 -0.000000440 -0.000000082 0.000000105 11 6 0.000000075 -0.000000333 0.000000211 12 6 0.000000813 -0.000000767 0.000000551 13 6 0.000000123 -0.000000847 0.000000304 14 6 -0.000000011 -0.000000315 0.000000072 15 6 0.000000423 0.000000378 0.000000102 16 6 0.000000444 0.000000859 -0.000000094 17 6 0.000000639 0.000001232 -0.000000203 18 6 0.000001371 0.000001318 0.000000128 19 6 0.000001700 0.000000677 0.000000238 20 6 0.000000973 0.000000175 0.000000344 21 6 0.000000102 -0.000000342 0.000000104 22 6 -0.000000369 -0.000000078 -0.000000069 23 6 -0.000001151 0.000000220 -0.000000541 24 6 -0.000000685 -0.000000037 -0.000000200 25 6 -0.000000604 -0.000000009 -0.000000197 26 6 -0.000001092 0.000000092 -0.000000459 27 6 -0.000001057 0.000000189 -0.000000289 28 6 -0.000000504 -0.000000131 -0.000000139 29 6 -0.000000049 -0.000000241 0.000000188 30 6 -0.000000102 -0.000000301 0.000000037 31 6 -0.000000341 -0.000000300 -0.000000391 32 1 -0.000000066 -0.000000005 -0.000000022 33 1 0.000001181 -0.000000951 0.000000730 34 1 -0.000000195 0.000000939 -0.000000353 35 1 0.000001518 0.000001590 0.000000112 36 1 0.000000417 -0.000000618 0.000000305 37 1 -0.000001613 0.000000329 -0.000000679 38 1 -0.000001521 0.000000264 -0.000000614 39 1 -0.000001397 0.000000207 -0.000000579 40 1 0.000000383 -0.000000454 0.000000250 41 1 0.000000280 -0.000000344 0.000000188 42 1 0.000000576 -0.000001047 0.000000534 43 1 -0.000000189 -0.000001234 0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000044 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= 6.37D-12 DEPred=-1.18D-11 R=-5.39D-01 Trust test=-5.39D-01 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.93827778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988010D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 -0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 -0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 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0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14138 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000016 0.000004 NO Predicted change in Energy=-6.325335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704791 5.287715 7.303583 2 9 0 -1.133241 7.890939 3.766129 3 9 0 3.822577 9.715664 3.919578 4 8 0 3.136772 5.682797 4.877091 5 1 0 3.383860 5.429996 3.961542 6 7 0 5.344250 7.383671 0.976044 7 7 0 4.519342 5.987258 2.532665 8 7 0 5.005890 7.108936 3.116847 9 7 0 2.010128 7.549710 8.469476 10 7 0 -0.422595 9.362520 15.450280 11 6 0 4.742466 6.202934 1.250436 12 6 0 5.487708 7.927073 2.170920 13 6 0 4.928922 7.269569 4.559364 14 6 0 3.522456 6.995632 5.054911 15 6 0 2.376009 8.048010 4.911729 16 6 0 1.037590 7.525811 4.551420 17 6 0 0.081563 8.356573 4.102344 18 6 0 0.274780 9.788465 4.207904 19 6 0 1.550871 10.215985 4.186949 20 6 0 2.585943 9.400614 4.372441 21 6 0 3.025133 7.624238 6.286461 22 6 0 2.275301 6.935009 7.356404 23 6 0 1.066973 5.490201 8.883085 24 6 0 1.322288 6.746506 9.352206 25 6 0 0.939915 7.292740 10.667431 26 6 0 0.257129 6.517395 11.611083 27 6 0 -0.095484 7.044556 12.840469 28 6 0 0.233017 8.368266 13.148866 29 6 0 0.915245 9.152619 12.215205 30 6 0 1.262876 8.615113 10.987770 31 6 0 -0.129857 8.918739 14.422293 32 1 0 4.461248 5.483670 0.494700 33 1 0 5.921467 8.890514 2.393954 34 1 0 0.833432 6.470114 4.665981 35 1 0 -0.580734 10.406708 4.473356 36 1 0 3.628609 8.430198 6.690203 37 1 0 0.550487 4.677667 9.371303 38 1 0 -0.004221 5.489149 11.389778 39 1 0 -0.624225 6.436071 13.564837 40 1 0 1.169598 10.178662 12.454648 41 1 0 1.791154 9.216198 10.258693 42 1 0 5.264826 8.271456 4.807237 43 1 0 5.590744 6.540337 5.033386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229224 0.000000 3 F 5.961816 5.283303 0.000000 4 O 2.845087 4.933876 4.201331 0.000000 5 H 3.742827 5.147682 4.308270 0.981423 0.000000 6 N 7.594501 7.071052 4.051922 4.794173 4.071016 7 N 5.583253 6.090741 4.038567 2.738709 1.908284 8 N 5.634080 6.222702 2.973153 2.936995 2.482606 9 N 2.563037 5.667334 5.355175 4.202371 5.167378 10 N 9.354062 11.797879 12.292408 11.747416 12.725759 11 C 6.834156 6.610749 4.506638 4.000178 3.129431 12 C 6.900790 6.810503 3.004916 4.229307 3.723963 13 C 4.674773 6.145334 2.759839 2.414663 2.475608 14 C 3.358186 4.913048 2.962707 1.379821 1.914649 15 C 3.713588 3.694848 2.420329 2.484793 2.961861 16 C 3.609520 2.337200 3.598727 2.812353 3.200841 17 C 4.722361 1.343727 3.984434 4.133232 4.414730 18 C 5.646673 2.403808 3.560238 5.049289 5.359415 19 C 5.833090 3.575945 2.341465 4.851925 5.129946 20 C 5.126789 4.059441 1.354107 3.792130 4.070789 21 C 2.870049 4.869832 3.257624 2.401662 3.216929 22 C 1.744090 5.042027 4.683790 2.908120 3.875443 23 C 1.715412 6.065288 7.077026 4.513219 5.439961 24 C 2.543862 6.208350 6.676886 4.944743 5.919674 25 C 3.990067 7.230753 7.727472 6.398917 7.376424 26 C 4.707695 8.084742 9.060938 7.371265 8.335128 27 C 6.081495 9.172619 10.102887 8.701566 9.672021 28 C 6.769286 9.493695 9.994007 9.168740 10.147323 29 C 6.299595 8.784931 8.808351 8.415627 9.384826 30 C 4.983984 7.643160 7.597540 7.032095 8.000714 31 C 8.199165 10.752534 11.250060 10.594955 11.573455 32 H 7.348289 6.913429 5.481557 4.582493 3.630791 33 H 7.407089 7.256095 2.722819 4.920360 4.568584 34 H 3.018986 2.587717 4.475008 2.443319 2.843021 35 H 6.279960 2.671054 4.491476 6.024798 6.383387 36 H 3.735306 5.613930 3.060459 3.328287 4.062845 37 H 2.445412 6.676677 8.112293 5.281770 6.153009 38 H 4.433767 8.072379 9.397431 7.233148 8.164637 39 H 6.778373 9.919194 11.115791 9.496812 10.454674 40 H 7.123290 9.275079 8.949865 9.027843 9.979261 41 H 4.916615 7.243050 6.675367 6.577024 7.518387 42 H 5.273358 6.493378 2.225705 3.351813 3.511001 43 H 4.671561 6.974384 3.801274 2.604186 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631978 6.149757 0.000000 10 N 15.705917 14.236569 13.662381 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204705 14.605944 13 C 3.609113 2.433019 1.453472 4.887414 12.313864 14 C 4.484045 2.893496 2.443258 3.775367 11.367906 15 C 4.974074 3.807955 3.319599 3.611058 10.982767 16 C 5.599182 4.308726 4.240188 4.037024 11.148578 17 C 6.198077 5.269860 5.174630 4.841718 11.403586 18 C 6.475143 5.939016 5.545601 5.117074 11.272035 19 C 5.720283 5.424998 4.768231 5.065568 11.466717 20 C 4.817865 4.332875 3.561524 4.532450 11.479167 21 C 5.799715 4.359283 3.772981 2.408598 9.944045 22 C 7.094275 5.403926 5.045812 1.298885 8.870303 23 C 9.187035 7.245257 7.168324 2.302650 7.767994 24 C 9.313552 7.569924 7.251206 1.377489 6.861097 25 C 10.645629 8.982817 8.577719 2.458129 5.386656 26 C 11.820883 10.043165 9.749497 3.742776 4.826613 27 C 13.056426 11.343073 10.980755 4.877947 3.505863 28 C 13.239022 11.693823 11.180681 5.071967 2.591308 29 C 12.209177 10.805582 10.182836 4.218836 3.507076 30 C 10.881577 9.433927 8.844781 2.834656 4.828398 31 C 14.598763 13.098545 12.548482 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594973 16.203913 33 H 2.148074 3.227087 2.129524 7.349033 14.523690 34 H 5.898957 4.286038 4.496367 4.125132 11.235867 35 H 7.515010 7.022008 6.627653 5.553735 11.027610 36 H 6.057248 4.903721 4.051112 2.561357 9.696413 37 H 10.039073 8.014599 8.054806 3.345516 7.736194 38 H 11.859225 9.957871 9.806443 4.102644 5.627230 39 H 13.964181 12.180580 11.887449 5.843177 3.487070 40 H 12.529886 11.279822 10.551535 4.847626 3.489266 41 H 10.106938 8.806847 8.110551 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952369 12.116581 43 H 4.151385 2.776221 2.082902 5.064222 12.354620 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612091 1.516165 0.000000 15 C 4.733866 4.148413 2.692118 1.562800 0.000000 16 C 5.135427 5.062741 3.899768 2.590203 1.481175 17 C 5.873291 5.756845 4.988720 3.820901 2.452508 18 C 6.446927 5.898195 5.303716 4.366318 2.817750 19 C 5.908804 4.980178 4.497921 3.874426 2.430282 20 C 4.962123 3.929155 3.172672 2.669600 1.471204 21 C 5.507348 4.805586 2.594816 1.469419 1.578237 22 C 6.626137 6.180049 3.870022 2.618386 2.688002 23 C 8.501445 8.398476 6.064269 4.790682 4.901799 24 C 8.810889 8.385424 6.021025 4.834206 4.745744 25 C 10.214053 9.657924 7.295286 6.185319 5.980043 26 C 11.294252 10.884063 8.492241 7.339922 7.191230 27 C 12.587412 12.074359 9.688756 8.585266 8.365412 28 C 12.907224 12.178740 9.850797 8.844017 8.517359 29 C 11.982255 11.103921 8.846886 7.919594 7.529593 30 C 10.617995 9.800992 7.521621 6.551888 6.203140 31 C 14.304298 13.514310 11.206622 10.236483 9.873620 32 H 1.080538 3.135850 4.464263 4.895190 5.516721 33 H 3.149724 1.079865 2.881251 4.052965 4.429365 34 H 5.197873 5.478170 4.174150 2.767360 2.220291 35 H 7.509686 6.948078 6.340769 5.367477 3.807618 36 H 5.982679 4.912566 2.752880 2.177942 2.208630 37 H 9.265398 9.315595 7.003100 5.730340 5.880438 38 H 11.218146 11.004186 8.611641 7.405234 7.360598 39 H 13.435036 13.015382 10.612762 9.482980 9.299249 40 H 12.413951 11.378523 9.215794 8.391885 7.930368 41 H 9.946793 8.985456 6.790972 5.916728 5.504247 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891546 3.182353 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737818 4.070468 3.646717 2.647994 22 C 3.122325 4.173996 4.696525 4.618988 3.883265 23 C 4.786219 5.660619 6.399997 6.679887 6.159912 24 C 4.871952 5.629633 6.067506 6.226509 5.782662 25 C 6.121230 6.705884 6.956762 7.135495 6.839550 26 C 7.173901 7.732694 8.093656 8.394707 8.132298 27 C 8.379964 8.837849 9.065721 9.362257 9.189590 28 C 8.676009 9.047797 9.053149 9.244823 9.144815 29 C 7.835501 8.194342 8.058000 8.123280 8.022574 30 C 6.531763 6.990811 6.951234 6.992631 6.791914 31 C 10.036798 10.337412 10.259332 10.453227 10.421483 32 H 5.687597 6.360055 7.060147 6.670667 5.822036 33 H 5.510838 6.108041 5.998483 4.906507 3.911564 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391351 4.388036 3.711106 2.720456 37 H 5.619650 6.443304 7.270279 7.651879 7.172024 38 H 7.210860 7.831742 8.375039 8.754544 8.441063 39 H 9.229889 9.681180 9.979927 10.342320 10.178106 40 H 8.337629 8.617704 8.304320 8.276570 8.242176 41 H 5.999852 6.446882 6.264097 6.158196 5.942530 42 H 4.300111 5.231666 5.249865 4.237855 2.939467 43 H 4.683445 5.875085 6.284204 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127296 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339476 7.346274 9.049097 9.481732 10.915905 33 H 5.014361 6.460994 8.788462 8.611997 9.788727 34 H 2.959984 3.087635 4.335751 4.719754 6.058503 35 H 4.902220 5.340561 6.806812 6.389190 7.097587 36 H 1.084787 2.123878 4.473734 3.903870 4.933683 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870286 5.066915 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478417 6.206917 7.348783 43 H 3.054079 4.067473 6.032202 6.075724 7.344302 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929677 13.252101 13.650156 12.783020 11.407894 33 H 11.075734 12.195939 12.177822 11.026692 9.779161 34 H 6.969132 8.247128 8.713369 8.012073 6.689578 35 H 8.171653 9.030399 8.948849 7.984167 7.003306 36 H 6.264244 7.322202 7.297137 6.197571 4.909172 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628214 9.735040 9.742240 8.635583 7.371071 43 H 8.468415 9.671502 9.894825 8.958953 7.647863 31 32 33 34 35 31 C 0.000000 32 H 15.061733 0.000000 33 H 13.464779 4.164851 0.000000 34 H 10.104915 5.615489 6.075240 0.000000 35 H 10.069691 8.092441 6.992952 4.187331 0.000000 36 H 8.611037 6.910830 4.891507 3.968931 5.151657 37 H 6.630390 9.733333 9.761091 5.043112 7.621775 38 H 4.579740 11.774684 11.296368 6.846415 8.505977 39 H 2.672691 14.056941 13.177974 9.017514 9.920830 40 H 2.673503 13.263419 11.200766 8.633056 8.174147 41 H 4.595034 10.788731 8.889301 6.303699 6.365004 42 H 11.044043 5.197641 2.576499 4.785607 6.232283 43 H 11.248717 4.794996 3.549551 4.771994 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628215 2.245094 0.000000 39 H 8.326088 4.696558 2.451927 0.000000 40 H 6.506358 6.336503 4.950084 4.296197 0.000000 41 H 4.090007 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481377 8.878848 10.711914 8.882073 43 H 3.188509 6.905885 8.533015 10.555679 9.373316 41 42 43 41 H 0.000000 42 H 6.532786 0.000000 43 H 6.992920 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193385 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8026055554 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000029 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 76. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1683 175. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2144 430. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001054 0.000000251 -0.000000453 2 9 0.000000524 0.000001932 -0.000000427 3 9 0.000001349 -0.000000205 0.000000531 4 8 -0.000000609 -0.000000075 -0.000000051 5 1 -0.000000524 -0.000000145 -0.000000304 6 7 0.000000619 -0.000000572 0.000000490 7 7 -0.000000096 -0.000000415 0.000000054 8 7 0.000000252 -0.000000647 0.000000398 9 7 -0.000000186 -0.000000237 -0.000000078 10 7 -0.000000312 -0.000000248 -0.000000171 11 6 0.000000208 -0.000000202 0.000000019 12 6 0.000000818 -0.000000665 0.000000437 13 6 0.000000209 -0.000000874 0.000000385 14 6 0.000000028 -0.000000229 0.000000100 15 6 0.000000369 -0.000000007 0.000000094 16 6 0.000000195 0.000000871 -0.000000193 17 6 0.000000925 0.000001471 -0.000000090 18 6 0.000001184 0.000001091 0.000000076 19 6 0.000001285 0.000000835 0.000000343 20 6 0.000001390 0.000000140 0.000000369 21 6 0.000000081 -0.000000280 0.000000164 22 6 -0.000000329 -0.000000092 -0.000000107 23 6 -0.000001221 0.000000131 -0.000000400 24 6 -0.000000710 0.000000032 -0.000000251 25 6 -0.000000668 -0.000000067 -0.000000208 26 6 -0.000001093 0.000000117 -0.000000361 27 6 -0.000000976 0.000000045 -0.000000454 28 6 -0.000000494 -0.000000069 -0.000000086 29 6 -0.000000057 -0.000000337 0.000000030 30 6 -0.000000115 -0.000000154 0.000000056 31 6 -0.000000449 -0.000000112 -0.000000050 32 1 -0.000000051 -0.000000022 -0.000000005 33 1 0.000001160 -0.000000929 0.000000687 34 1 -0.000000179 0.000000970 -0.000000347 35 1 0.000001624 0.000001569 0.000000016 36 1 0.000000396 -0.000000604 0.000000316 37 1 -0.000001607 0.000000307 -0.000000650 38 1 -0.000001505 0.000000250 -0.000000609 39 1 -0.000001370 0.000000176 -0.000000533 40 1 0.000000384 -0.000000404 0.000000259 41 1 0.000000235 -0.000000353 0.000000201 42 1 0.000000578 -0.000001048 0.000000508 43 1 -0.000000208 -0.000001198 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000632 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 0.000000052 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= -1.14D-11 DEPred=-6.33D-12 R= 1.80D+00 Trust test= 1.80D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-5.28264419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988010D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 -0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 -0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 -0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A26 2.03505 0.00000 0.00000 -0.00000 -0.00000 2.03505 A27 2.15078 -0.00000 0.00000 -0.00000 -0.00000 2.15078 A28 1.94326 -0.00000 0.00000 0.00000 0.00000 1.94326 A29 2.08160 0.00000 0.00000 0.00000 0.00000 2.08161 A30 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A31 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A32 2.08177 -0.00000 0.00000 -0.00000 -0.00000 2.08177 A33 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A34 2.10896 -0.00000 0.00000 0.00000 0.00000 2.10896 A35 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A36 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A37 2.02556 -0.00000 0.00000 0.00000 0.00000 2.02556 A38 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 A39 2.17560 -0.00000 0.00000 -0.00000 -0.00000 2.17560 A40 2.14205 -0.00000 0.00000 0.00000 0.00000 2.14205 A41 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 A42 2.11906 -0.00000 0.00000 -0.00000 -0.00000 2.11906 A43 2.09840 -0.00000 0.00000 0.00000 0.00000 2.09840 A44 2.18862 -0.00000 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2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 A64 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A65 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A66 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A67 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 0.00000 0.00000 0.00000 0.00000 2.09607 A70 2.09108 0.00000 0.00000 0.00000 0.00000 2.09108 A71 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A74 2.07541 0.00000 0.00000 0.00000 0.00000 2.07542 A75 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A76 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 A77 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D2 3.12739 -0.00000 0.00000 -0.00000 -0.00000 3.12739 D3 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D4 3.13822 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.45231 D42 -0.07057 -0.00000 0.00000 -0.00000 -0.00000 -0.07057 D43 0.09847 0.00000 0.00000 0.00000 0.00000 0.09847 D44 2.66864 0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35732 0.00000 0.00000 0.00000 0.00000 -2.35732 D46 0.21285 0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86659 0.00000 0.00000 0.00000 0.00000 -2.86659 D48 0.28901 -0.00000 0.00000 0.00000 0.00000 0.28901 D49 -0.27285 0.00000 0.00000 0.00000 0.00000 -0.27285 D50 2.88275 0.00000 0.00000 0.00000 0.00000 2.88276 D51 2.30172 -0.00000 0.00000 0.00000 0.00000 2.30173 D52 -0.82586 -0.00000 0.00000 0.00000 0.00000 -0.82586 D53 0.05896 0.00000 0.00000 -0.00000 -0.00000 0.05896 D54 3.05693 -0.00000 0.00000 -0.00000 -0.00000 3.05693 D55 -2.49214 -0.00000 0.00000 -0.00000 -0.00000 -2.49214 D56 0.50583 -0.00000 0.00000 -0.00000 -0.00000 0.50583 D57 1.22439 -0.00000 0.00000 -0.00000 -0.00000 1.22438 D58 -2.06083 -0.00000 0.00000 -0.00000 -0.00000 -2.06083 D59 -0.20589 0.00000 0.00000 0.00000 0.00000 -0.20589 D60 -2.56108 0.00000 0.00000 -0.00000 -0.00000 -2.56108 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 -0.00000 -0.00000 -0.20196 D65 -0.02055 -0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 0.00000 0.00000 -0.00000 -0.00000 -2.83982 D68 0.48939 0.00000 0.00000 -0.00000 -0.00000 0.48938 D69 0.49329 0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46068 0.00000 0.00000 -0.00000 -0.00000 -2.46069 D71 -0.26551 0.00000 0.00000 0.00000 0.00000 -0.26550 D72 2.67514 0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74838 -0.00000 0.00000 0.00000 0.00000 2.74838 D74 -0.24435 -0.00000 0.00000 -0.00000 -0.00000 -0.24435 D75 -0.10659 -0.00000 0.00000 -0.00000 -0.00000 -0.10659 D76 3.00917 -0.00000 0.00000 -0.00001 -0.00001 3.00916 D77 1.22914 0.00000 0.00000 -0.00000 -0.00000 1.22914 D78 -1.93829 -0.00000 0.00000 -0.00001 -0.00001 -1.93829 D79 -2.70130 0.00000 0.00000 -0.00000 -0.00000 -2.70130 D80 0.41446 -0.00000 0.00000 -0.00000 -0.00000 0.41445 D81 0.00641 -0.00000 0.00000 0.00000 0.00000 0.00641 D82 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D83 -3.14138 -0.00000 0.00000 0.00001 0.00001 -3.14138 D84 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 D85 -3.12574 0.00000 0.00000 0.00006 0.00006 -3.12568 D86 0.01590 0.00000 0.00000 0.00006 0.00006 0.01596 D87 0.01619 0.00000 0.00000 0.00006 0.00006 0.01625 D88 -3.12535 0.00000 0.00000 0.00006 0.00006 -3.12529 D89 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D90 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D91 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D92 -3.13983 0.00000 0.00000 0.00001 0.00001 -3.13982 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00001 -0.00001 3.13993 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.092564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704766 5.287722 7.303575 2 9 0 -1.133230 7.890970 3.766098 3 9 0 3.822598 9.715665 3.919592 4 8 0 3.136757 5.682797 4.877090 5 1 0 3.383847 5.429995 3.961541 6 7 0 5.344251 7.383662 0.976052 7 7 0 4.519340 5.987249 2.532671 8 7 0 5.005890 7.108925 3.116854 9 7 0 2.010119 7.549711 8.469475 10 7 0 -0.422576 9.362509 15.450292 11 6 0 4.742464 6.202927 1.250441 12 6 0 5.487710 7.927062 2.170929 13 6 0 4.928921 7.269555 4.559371 14 6 0 3.522450 6.995629 5.054913 15 6 0 2.376011 8.048016 4.911726 16 6 0 1.037591 7.525827 4.551408 17 6 0 0.081574 8.356595 4.102324 18 6 0 0.274799 9.788486 4.207887 19 6 0 1.550892 10.215998 4.186944 20 6 0 2.585958 9.400620 4.372443 21 6 0 3.025126 7.624238 6.286461 22 6 0 2.275286 6.935011 7.356401 23 6 0 1.066951 5.490205 8.883079 24 6 0 1.322275 6.746507 9.352204 25 6 0 0.939909 7.292739 10.667432 26 6 0 0.257185 6.517372 11.611110 27 6 0 -0.095423 7.044531 12.840499 28 6 0 0.233023 8.368260 13.148872 29 6 0 0.915190 9.152635 12.215185 30 6 0 1.262816 8.615131 10.987747 31 6 0 -0.129844 8.918730 14.422303 32 1 0 4.461245 5.483664 0.494704 33 1 0 5.921471 8.890502 2.393964 34 1 0 0.833425 6.470132 4.665968 35 1 0 -0.580714 10.406734 4.473330 36 1 0 3.628605 8.430193 6.690207 37 1 0 0.550457 4.677675 9.371293 38 1 0 -0.004118 5.489109 11.389826 39 1 0 -0.624115 6.436028 13.564888 40 1 0 1.169501 10.178692 12.454610 41 1 0 1.791048 9.216232 10.258650 42 1 0 5.264832 8.271439 4.807248 43 1 0 5.590735 6.540318 5.033394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229232 0.000000 3 F 5.961815 5.283304 0.000000 4 O 2.845086 4.933874 4.201334 0.000000 5 H 3.742826 5.147677 4.308275 0.981424 0.000000 6 N 7.594496 7.071030 4.051925 4.794170 4.071012 7 N 5.583251 6.090734 4.038576 2.738709 1.908283 8 N 5.634078 6.222693 2.973157 2.936993 2.482605 9 N 2.563037 5.667349 5.355172 4.202370 5.167378 10 N 9.354062 11.797917 12.292406 11.747414 12.725758 11 C 6.834153 6.610733 4.506646 4.000176 3.129429 12 C 6.900786 6.810485 3.004917 4.229304 3.723960 13 C 4.674772 6.145332 2.759841 2.414663 2.475608 14 C 3.358185 4.913047 2.962708 1.379822 1.914650 15 C 3.713588 3.694848 2.420330 2.484793 2.961861 16 C 3.609524 2.337200 3.598729 2.812352 3.200840 17 C 4.722367 1.343727 3.984435 4.133231 4.414727 18 C 5.646678 2.403807 3.560238 5.049289 5.359414 19 C 5.833093 3.575944 2.341465 4.851925 5.129947 20 C 5.126790 4.059440 1.354107 3.792131 4.070791 21 C 2.870049 4.869835 3.257621 2.401662 3.216930 22 C 1.744089 5.042035 4.683788 2.908119 3.875443 23 C 1.715412 6.065307 7.077026 4.513218 5.439960 24 C 2.543862 6.208371 6.676884 4.944742 5.919673 25 C 3.990067 7.230781 7.727471 6.398915 7.376423 26 C 4.707695 8.084815 9.060943 7.371261 8.335125 27 C 6.081495 9.172690 10.102891 8.701562 9.672018 28 C 6.769286 9.493729 9.994006 9.168738 10.147322 29 C 6.299595 8.784924 8.808342 8.415627 9.384826 30 C 4.983984 7.643144 7.597531 7.032096 8.000715 31 C 8.199164 10.752570 11.250059 10.594953 11.573454 32 H 7.348286 6.913413 5.481566 4.582492 3.630789 33 H 7.407085 7.256074 2.722812 4.920357 4.568582 34 H 3.018990 2.587717 4.475011 2.443319 2.843019 35 H 6.279968 2.671053 4.491476 6.024798 6.383385 36 H 3.735306 5.613933 3.060453 3.328287 4.062846 37 H 2.445413 6.676697 8.112293 5.281769 6.153008 38 H 4.433766 8.072487 9.397442 7.233142 8.164632 39 H 6.778372 9.919291 11.115800 9.496807 10.454671 40 H 7.123290 9.275046 8.949851 9.027845 9.979262 41 H 4.916615 7.242994 6.675349 6.577027 7.518390 42 H 5.273357 6.493377 2.225704 3.351813 3.511001 43 H 4.671560 6.974382 3.801275 2.604185 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203377 6.631977 6.149755 0.000000 10 N 15.705914 14.236568 13.662378 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436851 12 C 1.320452 2.198062 1.340252 7.204701 14.605940 13 C 3.609113 2.433019 1.453472 4.887413 12.313859 14 C 4.484042 2.893497 2.443256 3.775366 11.367905 15 C 4.974067 3.807956 3.319597 3.611061 10.982775 16 C 5.599170 4.308723 4.240183 4.037032 11.148594 17 C 6.198059 5.269855 5.174623 4.841730 11.403614 18 C 6.475127 5.939013 5.545595 5.117087 11.272066 19 C 5.720272 5.424999 4.768228 5.065575 11.466736 20 C 4.817859 4.332878 3.561523 4.532452 11.479175 21 C 5.799712 4.359283 3.772980 2.408598 9.944045 22 C 7.094271 5.403925 5.045810 1.298885 8.870303 23 C 9.187031 7.245255 7.168322 2.302650 7.767993 24 C 9.313548 7.569923 7.251203 1.377489 6.861097 25 C 10.645625 8.982815 8.577716 2.458129 5.386656 26 C 11.820878 10.043160 9.749488 3.742776 4.826613 27 C 13.056421 11.343068 10.980747 4.877946 3.505863 28 C 13.239019 11.693821 11.180678 5.071967 2.591308 29 C 12.209175 10.805584 10.182839 4.218836 3.507076 30 C 10.881574 9.433930 8.844785 2.834657 4.828398 31 C 14.598760 13.098544 12.548479 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594972 16.203912 33 H 2.148074 3.227087 2.129525 7.349029 14.523685 34 H 5.898946 4.286035 4.496363 4.125138 11.235881 35 H 7.514993 7.022005 6.627648 5.553753 11.027652 36 H 6.057246 4.903722 4.051112 2.561356 9.696411 37 H 10.039069 8.014598 8.054804 3.345517 7.736193 38 H 11.859218 9.957862 9.806429 4.102643 5.627230 39 H 13.964175 12.180573 11.887437 5.843177 3.487070 40 H 12.529885 11.279827 10.551542 4.847627 3.489266 41 H 10.106937 8.806854 8.110561 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952369 12.116577 43 H 4.151386 2.776219 2.082902 5.064221 12.354612 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612088 1.516165 0.000000 15 C 4.733863 4.148406 2.692118 1.562800 0.000000 16 C 5.135420 5.062730 3.899767 2.590203 1.481175 17 C 5.873280 5.756830 4.988719 3.820901 2.452508 18 C 6.446918 5.898181 5.303716 4.366319 2.817750 19 C 5.908800 4.980168 4.497922 3.874427 2.430283 20 C 4.962122 3.929148 3.172673 2.669600 1.471204 21 C 5.507347 4.805583 2.594817 1.469419 1.578237 22 C 6.626135 6.180045 3.870022 2.618385 2.688003 23 C 8.501442 8.398473 6.064267 4.790682 4.901803 24 C 8.810887 8.385420 6.021023 4.834205 4.745748 25 C 10.214051 9.657921 7.295283 6.185318 5.980049 26 C 11.294249 10.884055 8.492227 7.339919 7.191248 27 C 12.587409 12.074351 9.688742 8.585263 8.365429 28 C 12.907222 12.178737 9.850793 8.844016 8.517366 29 C 11.982254 11.103921 8.846893 7.919595 7.529588 30 C 10.617995 9.800993 7.521630 6.551890 6.203133 31 C 14.304297 13.514307 11.206618 10.236482 9.873627 32 H 1.080538 3.135850 4.464263 4.895189 5.516719 33 H 3.149724 1.079865 2.881252 4.052961 4.429356 34 H 5.197866 5.478160 4.174150 2.767360 2.220290 35 H 7.509676 6.948064 6.340770 5.367479 3.807619 36 H 5.982679 4.912564 2.752882 2.177942 2.208629 37 H 9.265396 9.315591 7.003098 5.730340 5.880441 38 H 11.218141 11.004175 8.611618 7.405228 7.360625 39 H 13.435033 13.015372 10.612742 9.482976 9.299273 40 H 12.413951 11.378527 9.215807 8.391888 7.930356 41 H 9.946793 8.985461 6.790992 5.916732 5.504226 42 H 4.147588 2.668042 1.085381 2.173689 2.899331 43 H 3.891546 3.182355 1.092924 2.117917 3.552803 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640149 3.737820 4.070471 3.646718 2.647993 22 C 3.122329 4.174002 4.696532 4.618991 3.883266 23 C 4.786229 5.660634 6.400011 6.679895 6.159916 24 C 4.871963 5.629650 6.067523 6.226519 5.782666 25 C 6.121243 6.705906 6.956785 7.135508 6.839556 26 C 7.173939 7.732752 8.093714 8.394746 8.132319 27 C 8.379999 8.837904 9.065779 9.362295 9.189610 28 C 8.676025 9.047823 9.053176 9.244840 9.144822 29 C 7.835494 8.194335 8.057992 8.123271 8.022566 30 C 6.531751 6.990796 6.951219 6.992617 6.791903 31 C 10.036814 10.337440 10.259362 10.453246 10.421491 32 H 5.687590 6.360045 7.060138 6.670665 5.822036 33 H 5.510825 6.108023 5.998466 4.906493 3.911553 34 H 1.081342 2.107538 3.396083 3.843922 3.427141 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479324 4.391353 4.388039 3.711107 2.720454 37 H 5.619659 6.443318 7.270292 7.651887 7.172028 38 H 7.210917 7.831826 8.375123 8.754601 8.441094 39 H 9.229937 9.681255 9.980004 10.342372 10.178134 40 H 8.337607 8.617674 8.304287 8.276542 8.242158 41 H 5.999815 6.446831 6.264042 6.158152 5.942501 42 H 4.300112 5.231666 5.249866 4.237857 2.939468 43 H 4.683445 5.875084 6.284205 5.526973 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282121 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346272 9.049094 9.481730 10.915904 33 H 5.014357 6.460990 8.788458 8.611993 9.788722 34 H 2.959985 3.087638 4.335760 4.719763 6.058514 35 H 4.902225 5.340571 6.806831 6.389213 7.097617 36 H 1.084787 2.123878 4.473733 3.903868 4.933681 37 H 4.931776 3.482872 1.079503 2.208198 2.944522 38 H 6.307093 4.853332 2.725981 2.737201 2.160120 39 H 8.228262 6.870285 5.066915 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402270 41 H 4.453727 3.723104 4.037299 2.672252 2.142747 42 H 2.761019 4.149893 6.478415 6.206916 7.348781 43 H 3.054081 4.067474 6.032199 6.075720 7.344297 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929676 13.252101 13.650155 12.783017 11.407892 33 H 11.075724 12.195930 12.177817 11.026693 9.779162 34 H 6.969167 8.247160 8.713382 8.012065 6.689566 35 H 8.171727 9.030473 8.948887 7.984161 7.003290 36 H 6.264236 7.322195 7.297135 6.197575 4.909177 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128878 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628200 9.735027 9.742237 8.635591 7.371081 43 H 8.468390 9.671478 9.894818 8.958964 7.647879 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464774 4.164852 0.000000 34 H 10.104929 5.615482 6.075229 0.000000 35 H 10.069732 8.092430 6.992934 4.187331 0.000000 36 H 8.611035 6.910830 4.891505 3.968931 5.151662 37 H 6.630389 9.733331 9.761088 5.043120 7.621792 38 H 4.579740 11.774684 11.296354 6.846470 8.506081 39 H 2.672691 14.056941 13.177962 9.017558 9.920928 40 H 2.673503 13.263417 11.200770 8.633036 8.174110 41 H 4.595034 10.788729 8.889308 6.303666 6.364942 42 H 11.044039 5.197641 2.576500 4.785608 6.232286 43 H 11.248710 4.794995 3.549556 4.771994 7.304083 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628203 2.245095 0.000000 39 H 8.326078 4.696558 2.451927 0.000000 40 H 6.506365 6.336501 4.950084 4.296198 0.000000 41 H 4.090020 4.788003 4.288778 4.949116 2.476871 42 H 2.499595 7.481376 8.878825 10.711895 8.882089 43 H 3.188512 6.905882 8.532974 10.555644 9.373341 41 42 43 41 H 0.000000 42 H 6.532810 0.000000 43 H 6.992956 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193381 0.0637134 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8023332096 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000054 0.000041 -0.000028 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2786 149. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1522. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2513 1754. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 4 cycles NFock= 4 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 -0.000001080 -0.000000025 -0.000000404 2 9 0.000000431 0.000001841 -0.000000373 3 9 0.000001230 -0.000000429 0.000000599 4 8 -0.000000567 -0.000000143 -0.000000247 5 1 -0.000000552 0.000000046 0.000000051 6 7 0.000000827 -0.000000348 0.000000153 7 7 -0.000000140 -0.000000364 0.000000145 8 7 0.000000477 -0.000000671 0.000000070 9 7 -0.000000240 -0.000000081 0.000000105 10 7 -0.000000452 -0.000000069 0.000000156 11 6 0.000000100 -0.000000237 0.000000313 12 6 0.000000660 -0.000000806 0.000000643 13 6 -0.000000012 -0.000000795 0.000000242 14 6 0.000000039 -0.000000441 0.000000056 15 6 0.000000485 0.000000584 0.000000069 16 6 0.000000433 0.000000796 -0.000000132 17 6 0.000000667 0.000001337 -0.000000212 18 6 0.000001396 0.000001292 0.000000068 19 6 0.000001758 0.000000726 0.000000287 20 6 0.000000990 0.000000134 0.000000368 21 6 0.000000068 -0.000000371 0.000000155 22 6 -0.000000402 -0.000000157 -0.000000054 23 6 -0.000001154 0.000000263 -0.000000573 24 6 -0.000000630 -0.000000038 -0.000000274 25 6 -0.000000589 0.000000024 -0.000000219 26 6 -0.000001095 0.000000072 -0.000000466 27 6 -0.000001084 0.000000228 -0.000000253 28 6 -0.000000519 -0.000000154 -0.000000129 29 6 -0.000000051 -0.000000209 0.000000241 30 6 -0.000000106 -0.000000329 -0.000000005 31 6 -0.000000317 -0.000000317 -0.000000458 32 1 -0.000000052 -0.000000010 -0.000000025 33 1 0.000001195 -0.000000992 0.000000709 34 1 -0.000000187 0.000000880 -0.000000379 35 1 0.000001506 0.000001596 0.000000126 36 1 0.000000409 -0.000000605 0.000000290 37 1 -0.000001596 0.000000335 -0.000000709 38 1 -0.000001526 0.000000253 -0.000000618 39 1 -0.000001402 0.000000209 -0.000000596 40 1 0.000000400 -0.000000459 0.000000249 41 1 0.000000297 -0.000000344 0.000000197 42 1 0.000000588 -0.000001000 0.000000530 43 1 -0.000000202 -0.000001222 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001841 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000069 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= 8.19D-12 DEPred=-2.09D-11 R=-3.91D-01 Trust test=-3.91D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-4.78843391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988009D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28107 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 -0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 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-2.56499 D41 2.45231 0.00000 0.00000 0.00000 0.00000 2.45231 D42 -0.07057 0.00000 0.00000 0.00000 0.00000 -0.07057 D43 0.09847 -0.00000 0.00000 -0.00000 -0.00000 0.09847 D44 2.66864 -0.00000 0.00000 -0.00000 -0.00000 2.66864 D45 -2.35732 -0.00000 0.00000 -0.00000 -0.00000 -2.35732 D46 0.21285 -0.00000 0.00000 -0.00000 -0.00000 0.21285 D47 -2.86659 0.00000 0.00000 -0.00000 -0.00000 -2.86659 D48 0.28901 0.00000 0.00000 -0.00000 -0.00000 0.28901 D49 -0.27285 -0.00000 0.00000 -0.00000 -0.00000 -0.27285 D50 2.88276 -0.00000 0.00000 -0.00000 -0.00000 2.88275 D51 2.30173 0.00000 0.00000 -0.00000 -0.00000 2.30172 D52 -0.82586 0.00000 0.00000 -0.00000 -0.00000 -0.82586 D53 0.05896 0.00000 0.00000 0.00000 0.00000 0.05896 D54 3.05693 0.00000 0.00000 0.00000 0.00000 3.05693 D55 -2.49214 0.00000 0.00000 0.00000 0.00000 -2.49214 D56 0.50583 0.00000 0.00000 0.00000 0.00000 0.50583 D57 1.22438 0.00000 0.00000 0.00000 0.00000 1.22438 D58 -2.06083 0.00000 0.00000 0.00000 0.00000 -2.06083 D59 -0.20589 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0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13993 0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14138 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000031 0.000004 NO Predicted change in Energy=-1.423904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704780 5.287719 7.303579 2 9 0 -1.133239 7.890942 3.766119 3 9 0 3.822579 9.715665 3.919580 4 8 0 3.136769 5.682797 4.877092 5 1 0 3.383860 5.429995 3.961543 6 7 0 5.344253 7.383669 0.976048 7 7 0 4.519346 5.987255 2.532669 8 7 0 5.005892 7.108934 3.116850 9 7 0 2.010126 7.549711 8.469476 10 7 0 -0.422584 9.362516 15.450286 11 6 0 4.742471 6.202931 1.250439 12 6 0 5.487709 7.927072 2.170923 13 6 0 4.928921 7.269568 4.559367 14 6 0 3.522453 6.995632 5.054911 15 6 0 2.376007 8.048012 4.911727 16 6 0 1.037589 7.525813 4.551415 17 6 0 0.081564 8.356575 4.102336 18 6 0 0.274781 9.788468 4.207897 19 6 0 1.550872 10.215987 4.186945 20 6 0 2.585943 9.400615 4.372440 21 6 0 3.025128 7.624239 6.286460 22 6 0 2.275295 6.935010 7.356403 23 6 0 1.066964 5.490204 8.883082 24 6 0 1.322284 6.746507 9.352205 25 6 0 0.939914 7.292740 10.667432 26 6 0 0.257138 6.517392 11.611088 27 6 0 -0.095472 7.044551 12.840475 28 6 0 0.233022 8.368263 13.148869 29 6 0 0.915240 9.152620 12.215204 30 6 0 1.262868 8.615116 10.987767 31 6 0 -0.129849 8.918736 14.422298 32 1 0 4.461256 5.483665 0.494703 33 1 0 5.921465 8.890513 2.393956 34 1 0 0.833430 6.470117 4.665975 35 1 0 -0.580733 10.406711 4.473346 36 1 0 3.628604 8.430199 6.690203 37 1 0 0.550474 4.677671 9.371298 38 1 0 -0.004206 5.489143 11.389786 39 1 0 -0.624205 6.436063 13.564846 40 1 0 1.169587 10.178665 12.454644 41 1 0 1.791138 9.216203 10.258687 42 1 0 5.264825 8.271455 4.807240 43 1 0 5.590741 6.540337 5.033391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229221 0.000000 3 F 5.961814 5.283303 0.000000 4 O 2.845087 4.933876 4.201331 0.000000 5 H 3.742827 5.147683 4.308271 0.981423 0.000000 6 N 7.594500 7.071049 4.051923 4.794173 4.071015 7 N 5.583254 6.090743 4.038570 2.738710 1.908285 8 N 5.634081 6.222702 2.973155 2.936995 2.482606 9 N 2.563037 5.667341 5.355174 4.202370 5.167378 10 N 9.354062 11.797895 12.292408 11.747415 12.725759 11 C 6.834156 6.610749 4.506641 4.000178 3.129431 12 C 6.900789 6.810500 3.004917 4.229307 3.723962 13 C 4.674774 6.145334 2.759838 2.414663 2.475608 14 C 3.358186 4.913048 2.962707 1.379821 1.914649 15 C 3.713586 3.694848 2.420329 2.484793 2.961862 16 C 3.609518 2.337200 3.598727 2.812353 3.200842 17 C 4.722359 1.343727 3.984434 4.133232 4.414731 18 C 5.646671 2.403808 3.560238 5.049289 5.359416 19 C 5.833089 3.575945 2.341465 4.851925 5.129948 20 C 5.126787 4.059440 1.354107 3.792130 4.070790 21 C 2.870049 4.869833 3.257623 2.401662 3.216929 22 C 1.744090 5.042029 4.683789 2.908120 3.875443 23 C 1.715412 6.065291 7.077025 4.513219 5.439961 24 C 2.543862 6.208356 6.676885 4.944742 5.919674 25 C 3.990067 7.230763 7.727472 6.398916 7.376424 26 C 4.707695 8.084759 9.060938 7.371264 8.335127 27 C 6.081495 9.172638 10.102887 8.701565 9.672020 28 C 6.769286 9.493709 9.994007 9.168739 10.147322 29 C 6.299595 8.784939 8.808349 8.415626 9.384825 30 C 4.983984 7.643165 7.597539 7.032095 8.000714 31 C 8.199165 10.752549 11.250060 10.594954 11.573454 32 H 7.348289 6.913430 5.481561 4.582493 3.630791 33 H 7.407089 7.256089 2.722816 4.920359 4.568584 34 H 3.018985 2.587717 4.475008 2.443319 2.843021 35 H 6.279958 2.671053 4.491476 6.024798 6.383388 36 H 3.735306 5.613931 3.060457 3.328286 4.062844 37 H 2.445412 6.676679 8.112292 5.281770 6.153008 38 H 4.433767 8.072401 9.397433 7.233147 8.164636 39 H 6.778373 9.919217 11.115792 9.496811 10.454673 40 H 7.123290 9.275083 8.949863 9.027843 9.979260 41 H 4.916615 7.243048 6.675364 6.577024 7.518387 42 H 5.273359 6.493377 2.225703 3.351813 3.511001 43 H 4.671563 6.974384 3.801273 2.604186 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631978 6.149756 0.000000 10 N 15.705917 14.236569 13.662380 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204703 14.605942 13 C 3.609113 2.433019 1.453472 4.887412 12.313860 14 C 4.484044 2.893497 2.443258 3.775366 11.367905 15 C 4.974073 3.807957 3.319600 3.611060 10.982771 16 C 5.599180 4.308728 4.240188 4.037029 11.148586 17 C 6.198074 5.269862 5.174630 4.841724 11.403598 18 C 6.475141 5.939019 5.545601 5.117080 11.272047 19 C 5.720282 5.425002 4.768232 5.065571 11.466725 20 C 4.817865 4.332879 3.561525 4.532451 11.479170 21 C 5.799715 4.359284 3.772982 2.408598 9.944045 22 C 7.094275 5.403926 5.045812 1.298885 8.870303 23 C 9.187034 7.245257 7.168324 2.302650 7.767994 24 C 9.313551 7.569924 7.251205 1.377489 6.861097 25 C 10.645628 8.982817 8.577718 2.458129 5.386656 26 C 11.820882 10.043165 9.749495 3.742776 4.826613 27 C 13.056425 11.343072 10.980753 4.877947 3.505863 28 C 13.239021 11.693822 11.180680 5.071967 2.591308 29 C 12.209177 10.805583 10.182836 4.218836 3.507076 30 C 10.881576 9.433928 8.844781 2.834656 4.828398 31 C 14.598762 13.098545 12.548480 6.472234 1.157322 32 H 2.149741 2.100067 3.132695 8.594974 16.203914 33 H 2.148074 3.227087 2.129524 7.349031 14.523687 34 H 5.898955 4.286039 4.496366 4.125137 11.235876 35 H 7.515008 7.022011 6.627653 5.553742 11.027627 36 H 6.057247 4.903722 4.051112 2.561356 9.696411 37 H 10.039072 8.014600 8.054807 3.345516 7.736194 38 H 11.859224 9.957870 9.806440 4.102644 5.627230 39 H 13.964179 12.180579 11.887446 5.843177 3.487070 40 H 12.529885 11.279823 10.551535 4.847626 3.489266 41 H 10.106938 8.806848 8.110552 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952368 12.116577 43 H 4.151385 2.776220 2.082902 5.064220 12.354613 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073184 3.612090 1.516165 0.000000 15 C 4.733867 4.148411 2.692118 1.562800 0.000000 16 C 5.135427 5.062738 3.899768 2.590203 1.481175 17 C 5.873292 5.756842 4.988720 3.820901 2.452508 18 C 6.446928 5.898192 5.303716 4.366318 2.817750 19 C 5.908806 4.980177 4.497921 3.874427 2.430282 20 C 4.962125 3.929154 3.172672 2.669600 1.471204 21 C 5.507348 4.805586 2.594816 1.469419 1.578237 22 C 6.626137 6.180048 3.870022 2.618386 2.688003 23 C 8.501445 8.398475 6.064269 4.790682 4.901799 24 C 8.810889 8.385423 6.021024 4.834206 4.745745 25 C 10.214053 9.657923 7.295284 6.185319 5.980045 26 C 11.294252 10.884061 8.492237 7.339922 7.191234 27 C 12.587412 12.074357 9.688752 8.585265 8.365416 28 C 12.907224 12.178739 9.850794 8.844016 8.517362 29 C 11.982255 11.103920 8.846885 7.919594 7.529594 30 C 10.617996 9.800991 7.521621 6.551888 6.203141 31 C 14.304298 13.514308 11.206619 10.236482 9.873623 32 H 1.080538 3.135850 4.464263 4.895190 5.516723 33 H 3.149723 1.079865 2.881251 4.052964 4.429362 34 H 5.197872 5.478167 4.174150 2.767360 2.220291 35 H 7.509687 6.948075 6.340769 5.367478 3.807618 36 H 5.982679 4.912565 2.752880 2.177942 2.208629 37 H 9.265398 9.315594 7.003100 5.730340 5.880438 38 H 11.218146 11.004184 8.611636 7.405233 7.360603 39 H 13.435036 13.015379 10.612757 9.482979 9.299255 40 H 12.413951 11.378522 9.215793 8.391885 7.930368 41 H 9.946793 8.985456 6.790973 5.916728 5.504246 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891546 3.182353 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349249 1.330643 0.000000 21 C 2.640148 3.737818 4.070469 3.646717 2.647993 22 C 3.122327 4.173998 4.696527 4.618989 3.883265 23 C 4.786221 5.660621 6.399998 6.679887 6.159911 24 C 4.871956 5.629639 6.067511 6.226512 5.782663 25 C 6.121236 6.705893 6.956770 7.135499 6.839552 26 C 7.173911 7.732708 8.093669 8.394715 8.132302 27 C 8.379974 8.837863 9.065736 9.362266 9.189594 28 C 8.676017 9.047808 9.053160 9.244830 9.144818 29 C 7.835505 8.194348 8.058006 8.123283 8.022575 30 C 6.531766 6.990814 6.951238 6.992633 6.791914 31 C 10.036806 10.337424 10.259344 10.453235 10.421486 32 H 5.687598 6.360057 7.060149 6.670671 5.822039 33 H 5.510833 6.108035 5.998479 4.906503 3.911561 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391351 4.388036 3.711106 2.720455 37 H 5.619650 6.443305 7.270279 7.651879 7.172024 38 H 7.210873 7.831760 8.375056 8.754555 8.441069 39 H 9.229901 9.681198 9.979945 10.342331 10.178112 40 H 8.337631 8.617706 8.304322 8.276570 8.242175 41 H 5.999851 6.446880 6.264095 6.158193 5.942527 42 H 4.300111 5.231666 5.249864 4.237855 2.939466 43 H 4.683445 5.875084 6.284204 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102339 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127296 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339477 7.346275 9.049097 9.481733 10.915906 33 H 5.014360 6.460993 8.788461 8.611995 9.788725 34 H 2.959985 3.087637 4.335753 4.719759 6.058509 35 H 4.902221 5.340564 6.806814 6.389197 7.097597 36 H 1.084787 2.123878 4.473734 3.903869 4.933682 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478417 6.206916 7.348781 43 H 3.054078 4.067473 6.032202 6.075721 7.344298 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929677 13.252102 13.650157 12.783020 11.407895 33 H 11.075731 12.195936 12.177819 11.026691 9.779160 34 H 6.969142 8.247138 8.713377 8.012077 6.689581 35 H 8.171670 9.030417 8.948863 7.984175 7.003310 36 H 6.264242 7.322200 7.297135 6.197571 4.909171 37 H 2.913293 4.249066 5.290679 5.314699 4.315547 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628210 9.735036 9.742237 8.635582 7.371070 43 H 8.468408 9.671495 9.894819 8.958950 7.647862 31 32 33 34 35 31 C 0.000000 32 H 15.061734 0.000000 33 H 13.464776 4.164851 0.000000 34 H 10.104923 5.615489 6.075236 0.000000 35 H 10.069707 8.092443 6.992947 4.187331 0.000000 36 H 8.611035 6.910831 4.891506 3.968932 5.151657 37 H 6.630390 9.733333 9.761090 5.043113 7.621776 38 H 4.579740 11.774685 11.296364 6.846428 8.505998 39 H 2.672691 14.056942 13.177971 9.017526 9.920852 40 H 2.673502 13.263420 11.200764 8.633059 8.174151 41 H 4.595033 10.788732 8.889300 6.303699 6.365002 42 H 11.044039 5.197641 2.576499 4.785607 6.232283 43 H 11.248711 4.794995 3.549552 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628213 2.245095 0.000000 39 H 8.326085 4.696559 2.451927 0.000000 40 H 6.506357 6.336503 4.950084 4.296197 0.000000 41 H 4.090008 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481378 8.878843 10.711910 8.882073 43 H 3.188508 6.905885 8.533006 10.555670 9.373315 41 42 43 41 H 0.000000 42 H 6.532788 0.000000 43 H 6.992922 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193382 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024519285 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000041 -0.000032 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 463. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1219 347. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 463. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1932 1845. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001048 0.000000227 -0.000000409 2 9 0.000000619 0.000001976 -0.000000402 3 9 0.000001352 -0.000000200 0.000000515 4 8 -0.000000593 -0.000000096 -0.000000094 5 1 -0.000000531 -0.000000133 -0.000000298 6 7 0.000000624 -0.000000559 0.000000526 7 7 -0.000000100 -0.000000310 0.000000007 8 7 0.000000203 -0.000000642 0.000000443 9 7 -0.000000208 -0.000000236 -0.000000089 10 7 -0.000000297 -0.000000298 -0.000000341 11 6 0.000000135 -0.000000315 0.000000024 12 6 0.000000882 -0.000000675 0.000000489 13 6 0.000000297 -0.000000891 0.000000334 14 6 0.000000018 -0.000000232 0.000000057 15 6 0.000000467 0.000000033 0.000000090 16 6 0.000000244 0.000000841 -0.000000157 17 6 0.000000652 0.000001339 -0.000000141 18 6 0.000001336 0.000001238 0.000000105 19 6 0.000001456 0.000000582 0.000000344 20 6 0.000001182 0.000000367 0.000000283 21 6 0.000000098 -0.000000249 0.000000158 22 6 -0.000000337 -0.000000084 -0.000000094 23 6 -0.000001189 0.000000150 -0.000000392 24 6 -0.000000756 -0.000000016 -0.000000243 25 6 -0.000000659 -0.000000091 -0.000000199 26 6 -0.000001104 0.000000141 -0.000000387 27 6 -0.000001006 0.000000001 -0.000000500 28 6 -0.000000492 -0.000000084 -0.000000132 29 6 -0.000000008 -0.000000330 -0.000000021 30 6 -0.000000080 -0.000000171 0.000000076 31 6 -0.000000510 -0.000000012 0.000000224 32 1 -0.000000074 -0.000000023 -0.000000031 33 1 0.000001172 -0.000000915 0.000000693 34 1 -0.000000193 0.000000936 -0.000000332 35 1 0.000001555 0.000001589 0.000000047 36 1 0.000000412 -0.000000596 0.000000335 37 1 -0.000001604 0.000000318 -0.000000641 38 1 -0.000001513 0.000000256 -0.000000613 39 1 -0.000001400 0.000000183 -0.000000528 40 1 0.000000387 -0.000000393 0.000000272 41 1 0.000000252 -0.000000358 0.000000206 42 1 0.000000573 -0.000001061 0.000000522 43 1 -0.000000214 -0.000001204 0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001976 RMS 0.000000634 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 0.000000044 Search for a local minimum. Step number 220 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 2.73D-12 DEPred=-1.42D-11 R=-1.92D-01 Trust test=-1.92D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.31210711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988010D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 -0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 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0.00000 -2.56108 D61 2.31623 -0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 -0.00000 -0.00000 -0.20196 D65 -0.02054 -0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 0.00000 0.00000 0.00000 0.00000 -2.83982 D68 0.48938 0.00000 0.00000 0.00000 0.00000 0.48939 D69 0.49329 0.00000 0.00000 0.00000 0.00000 0.49329 D70 -2.46068 -0.00000 0.00000 0.00000 0.00000 -2.46068 D71 -0.26550 0.00000 0.00000 -0.00000 -0.00000 -0.26551 D72 2.67514 0.00000 0.00000 -0.00000 -0.00000 2.67514 D73 2.74838 0.00000 0.00000 -0.00000 -0.00000 2.74838 D74 -0.24435 -0.00000 0.00000 0.00000 0.00000 -0.24435 D75 -0.10659 0.00000 0.00000 0.00001 0.00001 -0.10659 D76 3.00916 0.00000 0.00000 0.00001 0.00001 3.00917 D77 1.22914 0.00000 0.00000 0.00001 0.00001 1.22914 D78 -1.93829 0.00000 0.00000 0.00001 0.00001 -1.93829 D79 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-0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.512462D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704787 5.287715 7.303581 2 9 0 -1.133238 7.890956 3.766130 3 9 0 3.822586 9.715662 3.919579 4 8 0 3.136766 5.682796 4.877089 5 1 0 3.383854 5.429995 3.961540 6 7 0 5.344247 7.383667 0.976044 7 7 0 4.519336 5.987255 2.532664 8 7 0 5.005889 7.108931 3.116847 9 7 0 2.010128 7.549709 8.469476 10 7 0 -0.422600 9.362519 15.450278 11 6 0 4.742459 6.202933 1.250434 12 6 0 5.487709 7.927067 2.170921 13 6 0 4.928923 7.269561 4.559364 14 6 0 3.522455 6.995629 5.054911 15 6 0 2.376013 8.048012 4.911730 16 6 0 1.037591 7.525818 4.551421 17 6 0 0.081568 8.356584 4.102345 18 6 0 0.274790 9.788476 4.207908 19 6 0 1.550882 10.215991 4.186953 20 6 0 2.585952 9.400616 4.372443 21 6 0 3.025135 7.624236 6.286461 22 6 0 2.275300 6.935008 7.356404 23 6 0 1.066969 5.490201 8.883083 24 6 0 1.322287 6.746505 9.352206 25 6 0 0.939914 7.292739 10.667431 26 6 0 0.257155 6.517385 11.611094 27 6 0 -0.095459 7.044546 12.840479 28 6 0 0.233014 8.368265 13.148864 29 6 0 0.915215 9.152628 12.215193 30 6 0 1.262847 8.615122 10.987758 31 6 0 -0.129861 8.918738 14.422292 32 1 0 4.461238 5.483671 0.494697 33 1 0 5.921472 8.890506 2.393955 34 1 0 0.833430 6.470123 4.665981 35 1 0 -0.580722 10.406722 4.473360 36 1 0 3.628614 8.430194 6.690204 37 1 0 0.550480 4.677668 9.371300 38 1 0 -0.004171 5.489130 11.389800 39 1 0 -0.624179 6.436052 13.564857 40 1 0 1.169546 10.178678 12.454626 41 1 0 1.791105 9.216213 10.258672 42 1 0 5.264831 8.271446 4.807239 43 1 0 5.590742 6.540326 5.033385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229226 0.000000 3 F 5.961817 5.283303 0.000000 4 O 2.845086 4.933876 4.201332 0.000000 5 H 3.742827 5.147681 4.308270 0.981423 0.000000 6 N 7.594499 7.071049 4.051919 4.794172 4.071015 7 N 5.583251 6.090739 4.038566 2.738709 1.908283 8 N 5.634079 6.222701 2.973153 2.936994 2.482605 9 N 2.563037 5.667332 5.355176 4.202371 5.167378 10 N 9.354062 11.797873 12.292409 11.747415 12.725759 11 C 6.834154 6.610746 4.506636 4.000177 3.129430 12 C 6.900789 6.810502 3.004915 4.229307 3.723962 13 C 4.674772 6.145335 2.759840 2.414663 2.475608 14 C 3.358185 4.913048 2.962708 1.379822 1.914649 15 C 3.713588 3.694848 2.420329 2.484793 2.961861 16 C 3.609521 2.337200 3.598727 2.812353 3.200841 17 C 4.722363 1.343727 3.984434 4.133232 4.414730 18 C 5.646674 2.403808 3.560238 5.049289 5.359415 19 C 5.833091 3.575944 2.341465 4.851924 5.129946 20 C 5.126790 4.059441 1.354107 3.792130 4.070789 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744090 5.042026 4.683791 2.908120 3.875443 23 C 1.715412 6.065290 7.077028 4.513218 5.439960 24 C 2.543862 6.208349 6.676887 4.944743 5.919674 25 C 3.990067 7.230752 7.727474 6.398916 7.376424 26 C 4.707695 8.084760 9.060942 7.371263 8.335127 27 C 6.081495 9.172634 10.102891 8.701564 9.672020 28 C 6.769286 9.493691 9.994009 9.168739 10.147323 29 C 6.299595 8.784909 8.808349 8.415628 9.384826 30 C 4.983984 7.643137 7.597539 7.032096 8.000715 31 C 8.199164 10.752529 11.250062 10.594955 11.573455 32 H 7.348287 6.913425 5.481555 4.582492 3.630790 33 H 7.407089 7.256094 2.722817 4.920360 4.568584 34 H 3.018988 2.587717 4.475008 2.443319 2.843020 35 H 6.279963 2.671054 4.491476 6.024798 6.383387 36 H 3.735306 5.613930 3.060460 3.328287 4.062845 37 H 2.445413 6.676679 8.112294 5.281769 6.153008 38 H 4.433767 8.072415 9.397438 7.233145 8.164635 39 H 6.778372 9.919220 11.115797 9.496810 10.454672 40 H 7.123290 9.275044 8.949862 9.027844 9.979262 41 H 4.916615 7.243009 6.675362 6.577026 7.518389 42 H 5.273356 6.493379 2.225707 3.351813 3.511001 43 H 4.671559 6.974384 3.801276 2.604186 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631977 6.149757 0.000000 10 N 15.705917 14.236569 13.662382 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204704 14.605944 13 C 3.609113 2.433019 1.453472 4.887414 12.313865 14 C 4.484044 2.893496 2.443257 3.775367 11.367906 15 C 4.974072 3.807953 3.319598 3.611057 10.982767 16 C 5.599179 4.308724 4.240187 4.037023 11.148575 17 C 6.198074 5.269858 5.174629 4.841717 11.403581 18 C 6.475141 5.939015 5.545600 5.117073 11.272030 19 C 5.720280 5.424997 4.768231 5.065566 11.466714 20 C 4.817863 4.332874 3.561523 4.532450 11.479166 21 C 5.799714 4.359282 3.772981 2.408598 9.944045 22 C 7.094274 5.403925 5.045811 1.298885 8.870303 23 C 9.187034 7.245255 7.168323 2.302650 7.767993 24 C 9.313550 7.569923 7.251205 1.377489 6.861097 25 C 10.645628 8.982816 8.577719 2.458129 5.386656 26 C 11.820881 10.043163 9.749494 3.742776 4.826613 27 C 13.056425 11.343071 10.980753 4.877946 3.505863 28 C 13.239021 11.693822 11.180682 5.071967 2.591308 29 C 12.209177 10.805584 10.182839 4.218836 3.507076 30 C 10.881577 9.433929 8.844784 2.834656 4.828398 31 C 14.598763 13.098545 12.548483 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594972 16.203911 33 H 2.148074 3.227087 2.129524 7.349034 14.523692 34 H 5.898955 4.286036 4.496366 4.125130 11.235864 35 H 7.515007 7.022007 6.627653 5.553734 11.027605 36 H 6.057247 4.903721 4.051112 2.561358 9.696415 37 H 10.039071 8.014598 8.054806 3.345517 7.736194 38 H 11.859222 9.957866 9.806437 4.102643 5.627230 39 H 13.964178 12.180576 11.887445 5.843177 3.487070 40 H 12.529886 11.279825 10.551540 4.847626 3.489266 41 H 10.106939 8.806850 8.110558 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952370 12.116583 43 H 4.151385 2.776221 2.082902 5.064224 12.354623 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612091 1.516165 0.000000 15 C 4.733864 4.148412 2.692118 1.562800 0.000000 16 C 5.135424 5.062739 3.899768 2.590203 1.481175 17 C 5.873288 5.756844 4.988721 3.820901 2.452508 18 C 6.446925 5.898194 5.303716 4.366318 2.817750 19 C 5.908802 4.980177 4.497921 3.874426 2.430282 20 C 4.962121 3.929154 3.172672 2.669600 1.471204 21 C 5.507347 4.805586 2.594816 1.469419 1.578237 22 C 6.626136 6.180048 3.870022 2.618386 2.688002 23 C 8.501443 8.398475 6.064269 4.790682 4.901800 24 C 8.810888 8.385424 6.021025 4.834206 4.745744 25 C 10.214052 9.657924 7.295287 6.185319 5.980043 26 C 11.294251 10.884061 8.492236 7.339921 7.191235 27 C 12.587411 12.074357 9.688752 8.585265 8.365416 28 C 12.907223 12.178741 9.850798 8.844017 8.517359 29 C 11.982255 11.103923 8.846893 7.919595 7.529587 30 C 10.617995 9.800994 7.521628 6.551890 6.203134 31 C 14.304298 13.514311 11.206624 10.236483 9.873619 32 H 1.080538 3.135850 4.464264 4.895189 5.516719 33 H 3.149724 1.079865 2.881252 4.052965 4.429364 34 H 5.197870 5.478168 4.174150 2.767360 2.220291 35 H 7.509684 6.948077 6.340769 5.367478 3.807618 36 H 5.982678 4.912565 2.752881 2.177942 2.208630 37 H 9.265397 9.315594 7.003099 5.730340 5.880438 38 H 11.218143 11.004182 8.611632 7.405231 7.360608 39 H 13.435034 13.015379 10.612755 9.482979 9.299257 40 H 12.413951 11.378527 9.215804 8.391887 7.930359 41 H 9.946793 8.985461 6.790984 5.916730 5.504235 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182353 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646717 2.647994 22 C 3.122325 4.173995 4.696525 4.618988 3.883265 23 C 4.786220 5.660620 6.399999 6.679888 6.159913 24 C 4.871952 5.629633 6.067506 6.226509 5.782663 25 C 6.121229 6.705883 6.956761 7.135494 6.839551 26 C 7.173912 7.732709 8.093671 8.394718 8.132305 27 C 8.379971 8.837860 9.065734 9.362266 9.189596 28 C 8.676007 9.047794 9.053146 9.244822 9.144815 29 C 7.835489 8.194324 8.057981 8.123266 8.022567 30 C 6.531750 6.990791 6.951214 6.992617 6.791906 31 C 10.036796 10.337408 10.259328 10.453225 10.421482 32 H 5.687594 6.360052 7.060144 6.670665 5.822034 33 H 5.510837 6.108040 5.998483 4.906507 3.911563 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391351 4.388036 3.711106 2.720456 37 H 5.619651 6.443305 7.270280 7.651880 7.172026 38 H 7.210880 7.831771 8.375068 8.754565 8.441075 39 H 9.229902 9.681200 9.979949 10.342335 10.178116 40 H 8.337610 8.617675 8.304288 8.276547 8.242164 41 H 5.999828 6.446847 6.264059 6.158168 5.942514 42 H 4.300112 5.231667 5.249866 4.237856 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346273 9.049095 9.481731 10.915904 33 H 5.014361 6.460994 8.788462 8.611997 9.788727 34 H 2.959984 3.087634 4.335752 4.719753 6.058502 35 H 4.902220 5.340561 6.806814 6.389191 7.097586 36 H 1.084787 2.123878 4.473734 3.903870 4.933684 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402270 41 H 4.453726 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478416 6.206918 7.348784 43 H 3.054079 4.067474 6.032201 6.075724 7.344303 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252100 13.650154 12.783018 11.407892 33 H 11.075732 12.195938 12.177823 11.026696 9.779165 34 H 6.969141 8.247134 8.713367 8.012061 6.689565 35 H 8.171672 9.030415 8.948846 7.984144 7.003281 36 H 6.264242 7.322201 7.297138 6.197576 4.909176 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628209 9.735037 9.742242 8.635590 7.371078 43 H 8.468407 9.671496 9.894827 8.958964 7.647875 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464781 4.164852 0.000000 34 H 10.104912 5.615486 6.075239 0.000000 35 H 10.069687 8.092438 6.992951 4.187331 0.000000 36 H 8.611038 6.910830 4.891508 3.968931 5.151656 37 H 6.630389 9.733331 9.761091 5.043112 7.621777 38 H 4.579740 11.774683 11.296363 6.846434 8.506013 39 H 2.672691 14.056940 13.177972 9.017526 9.920857 40 H 2.673503 13.263417 11.200772 8.633039 8.174108 41 H 4.595033 10.788730 8.889308 6.303678 6.364959 42 H 11.044045 5.197641 2.576500 4.785607 6.232284 43 H 11.248720 4.794996 3.549552 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628211 2.245094 0.000000 39 H 8.326085 4.696558 2.451927 0.000000 40 H 6.506364 6.336502 4.950084 4.296197 0.000000 41 H 4.090015 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481377 8.878839 10.711908 8.882084 43 H 3.188510 6.905884 8.532999 10.555668 9.373334 41 42 43 41 H 0.000000 42 H 6.532800 0.000000 43 H 6.992941 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193387 0.0637134 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027350590 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000005 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1162 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1162 226. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001060 0.000000132 -0.000000416 2 9 0.000000542 0.000001923 -0.000000382 3 9 0.000001383 -0.000000256 0.000000558 4 8 -0.000000524 -0.000000132 -0.000000171 5 1 -0.000000584 -0.000000078 -0.000000122 6 7 0.000000727 -0.000000450 0.000000398 7 7 -0.000000146 -0.000000456 0.000000122 8 7 0.000000374 -0.000000623 0.000000238 9 7 -0.000000247 -0.000000107 0.000000015 10 7 -0.000000407 -0.000000127 0.000000057 11 6 0.000000211 -0.000000154 0.000000108 12 6 0.000000725 -0.000000756 0.000000426 13 6 0.000000135 -0.000000823 0.000000343 14 6 -0.000000102 -0.000000369 0.000000124 15 6 0.000000436 0.000000260 0.000000081 16 6 0.000000310 0.000000889 -0.000000173 17 6 0.000000802 0.000001387 -0.000000156 18 6 0.000001238 0.000001178 0.000000082 19 6 0.000001433 0.000000877 0.000000307 20 6 0.000001160 -0.000000032 0.000000415 21 6 0.000000107 -0.000000266 0.000000069 22 6 -0.000000320 -0.000000176 -0.000000120 23 6 -0.000001191 0.000000142 -0.000000506 24 6 -0.000000663 0.000000002 -0.000000239 25 6 -0.000000617 -0.000000017 -0.000000221 26 6 -0.000001123 0.000000093 -0.000000429 27 6 -0.000001075 0.000000048 -0.000000361 28 6 -0.000000476 -0.000000165 -0.000000217 29 6 0.000000012 -0.000000233 0.000000068 30 6 -0.000000078 -0.000000252 0.000000021 31 6 -0.000000410 -0.000000163 -0.000000124 32 1 -0.000000059 -0.000000009 0.000000016 33 1 0.000001165 -0.000000990 0.000000704 34 1 -0.000000187 0.000000959 -0.000000357 35 1 0.000001604 0.000001547 0.000000049 36 1 0.000000379 -0.000000613 0.000000333 37 1 -0.000001599 0.000000336 -0.000000672 38 1 -0.000001548 0.000000269 -0.000000623 39 1 -0.000001424 0.000000209 -0.000000559 40 1 0.000000419 -0.000000421 0.000000285 41 1 0.000000289 -0.000000362 0.000000214 42 1 0.000000594 -0.000001004 0.000000510 43 1 -0.000000206 -0.000001215 0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000634 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 0.000000044 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= -1.05D-11 DEPred=-2.51D-12 R= 4.16D+00 Trust test= 4.16D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-4.12133987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988010D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 -0.00000 2.79901 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 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-0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.822191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704779 5.287722 7.303579 2 9 0 -1.133244 7.890903 3.766108 3 9 0 3.822557 9.715671 3.919575 4 8 0 3.136782 5.682799 4.877098 5 1 0 3.383879 5.429994 3.961552 6 7 0 5.344252 7.383677 0.976050 7 7 0 4.519367 5.987257 2.532677 8 7 0 5.005896 7.108946 3.116853 9 7 0 2.010125 7.549715 8.469476 10 7 0 -0.422564 9.362513 15.450294 11 6 0 4.742488 6.202931 1.250447 12 6 0 5.487700 7.927087 2.170923 13 6 0 4.928920 7.269586 4.559369 14 6 0 3.522455 6.995638 5.054912 15 6 0 2.375999 8.048007 4.911721 16 6 0 1.037586 7.525795 4.551408 17 6 0 0.081555 8.356548 4.102326 18 6 0 0.274759 9.788442 4.207885 19 6 0 1.550846 10.215974 4.186935 20 6 0 2.585923 9.400611 4.372433 21 6 0 3.025121 7.624246 6.286458 22 6 0 2.275293 6.935014 7.356403 23 6 0 1.066964 5.490207 8.883082 24 6 0 1.322283 6.746510 9.352206 25 6 0 0.939916 7.292743 10.667433 26 6 0 0.257081 6.517415 11.611063 27 6 0 -0.095524 7.044574 12.840453 28 6 0 0.233033 8.368263 13.148874 29 6 0 0.915309 9.152600 12.215235 30 6 0 1.262932 8.615097 10.987795 31 6 0 -0.129832 8.918734 14.422305 32 1 0 4.461283 5.483658 0.494714 33 1 0 5.921444 8.890535 2.393952 34 1 0 0.833438 6.470097 4.665969 35 1 0 -0.580762 10.406678 4.473330 36 1 0 3.628589 8.430213 6.690198 37 1 0 0.550480 4.677672 9.371300 38 1 0 -0.004317 5.489185 11.389739 39 1 0 -0.624305 6.436102 13.564804 40 1 0 1.169706 10.178628 12.454696 41 1 0 1.791246 9.216168 10.258734 42 1 0 5.264814 8.271478 4.807238 43 1 0 5.590747 6.540364 5.033398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229209 0.000000 3 F 5.961811 5.283303 0.000000 4 O 2.845089 4.933877 4.201332 0.000000 5 H 3.742828 5.147686 4.308274 0.981423 0.000000 6 N 7.594499 7.071044 4.051925 4.794172 4.071015 7 N 5.583257 6.090749 4.038576 2.738712 1.908286 8 N 5.634084 6.222702 2.973158 2.936995 2.482606 9 N 2.563037 5.667350 5.355173 4.202369 5.167378 10 N 9.354062 11.797920 12.292407 11.747413 12.725758 11 C 6.834157 6.610750 4.506646 4.000179 3.129432 12 C 6.900790 6.810494 3.004916 4.229306 3.723961 13 C 4.674779 6.145334 2.759839 2.414664 2.475608 14 C 3.358188 4.913048 2.962706 1.379821 1.914649 15 C 3.713582 3.694847 2.420328 2.484793 2.961863 16 C 3.609510 2.337200 3.598726 2.812353 3.200844 17 C 4.722348 1.343728 3.984433 4.133233 4.414734 18 C 5.646659 2.403808 3.560237 5.049290 5.359420 19 C 5.833081 3.575946 2.341465 4.851927 5.129952 20 C 5.126782 4.059440 1.354107 3.792131 4.070793 21 C 2.870049 4.869833 3.257621 2.401661 3.216929 22 C 1.744089 5.042030 4.683787 2.908119 3.875443 23 C 1.715412 6.065285 7.077022 4.513219 5.439961 24 C 2.543862 6.208360 6.676883 4.944742 5.919674 25 C 3.990067 7.230773 7.727470 6.398915 7.376424 26 C 4.707695 8.084727 9.060930 7.371265 8.335129 27 C 6.081495 9.172615 10.102880 8.701566 9.672021 28 C 6.769286 9.493729 9.994006 9.168738 10.147321 29 C 6.299595 8.784998 8.808355 8.415623 9.384823 30 C 4.983984 7.643225 7.597545 7.032091 8.000712 31 C 8.199165 10.752572 11.250059 10.594952 11.573453 32 H 7.348289 6.913434 5.481567 4.582494 3.630792 33 H 7.407088 7.256080 2.722811 4.920358 4.568583 34 H 3.018979 2.587716 4.475007 2.443319 2.843021 35 H 6.279946 2.671053 4.491476 6.024798 6.383391 36 H 3.735308 5.613930 3.060454 3.328286 4.062844 37 H 2.445412 6.676673 8.112289 5.281770 6.153009 38 H 4.433768 8.072328 9.397419 7.233151 8.164639 39 H 6.778373 9.919169 11.115781 9.496814 10.454675 40 H 7.123290 9.275173 8.949874 9.027838 9.979257 41 H 4.916615 7.243146 6.675378 6.577018 7.518383 42 H 5.273363 6.493376 2.225701 3.351814 3.511001 43 H 4.671571 6.974384 3.801273 2.604187 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631979 6.149755 0.000000 10 N 15.705914 14.236568 13.662376 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204701 14.605937 13 C 3.609113 2.433019 1.453472 4.887410 12.313853 14 C 4.484043 2.893499 2.443258 3.775366 11.367904 15 C 4.974070 3.807961 3.319600 3.611063 10.982778 16 C 5.599174 4.308731 4.240188 4.037037 11.148601 17 C 6.198070 5.269868 5.174631 4.841731 11.403617 18 C 6.475139 5.939026 5.545603 5.117085 11.272065 19 C 5.720282 5.425010 4.768236 5.065573 11.466734 20 C 4.817865 4.332885 3.561527 4.532453 11.479176 21 C 5.799714 4.359286 3.772982 2.408597 9.944044 22 C 7.094273 5.403928 5.045812 1.298885 8.870303 23 C 9.187034 7.245260 7.168326 2.302650 7.767994 24 C 9.313550 7.569926 7.251205 1.377489 6.861097 25 C 10.645626 8.982818 8.577717 2.458129 5.386656 26 C 11.820882 10.043169 9.749501 3.742777 4.826613 27 C 13.056424 11.343076 10.980757 4.877947 3.505863 28 C 13.239019 11.693822 11.180677 5.071966 2.591308 29 C 12.209173 10.805580 10.182827 4.218835 3.507076 30 C 10.881573 9.433925 8.844773 2.834655 4.828398 31 C 14.598760 13.098544 12.548477 6.472233 1.157322 32 H 2.149741 2.100067 3.132695 8.594975 16.203915 33 H 2.148073 3.227087 2.129524 7.349028 14.523680 34 H 5.898947 4.286040 4.496365 4.125147 11.235893 35 H 7.515006 7.022018 6.627656 5.553748 11.027649 36 H 6.057247 4.903723 4.051113 2.561353 9.696407 37 H 10.039071 8.014602 8.054808 3.345517 7.736196 38 H 11.859225 9.957878 9.806452 4.102645 5.627230 39 H 13.964179 12.180584 11.887453 5.843177 3.487070 40 H 12.529881 11.279817 10.551522 4.847625 3.489266 41 H 10.106934 8.806842 8.110537 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952366 12.116570 43 H 4.151387 2.776219 2.082902 5.064215 12.354601 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073184 3.612088 1.516165 0.000000 15 C 4.733868 4.148407 2.692118 1.562800 0.000000 16 C 5.135427 5.062732 3.899767 2.590203 1.481175 17 C 5.873293 5.756836 4.988720 3.820901 2.452507 18 C 6.446932 5.898188 5.303716 4.366319 2.817749 19 C 5.908812 4.980174 4.497922 3.874427 2.430283 20 C 4.962129 3.929151 3.172672 2.669600 1.471203 21 C 5.507349 4.805584 2.594816 1.469419 1.578238 22 C 6.626137 6.180046 3.870022 2.618386 2.688003 23 C 8.501446 8.398475 6.064272 4.790683 4.901798 24 C 8.810890 8.385421 6.021023 4.834206 4.745747 25 C 10.214053 9.657920 7.295282 6.185319 5.980048 26 C 11.294253 10.884062 8.492246 7.339924 7.191225 27 C 12.587413 12.074357 9.688757 8.585267 8.365410 28 C 12.907223 12.178734 9.850789 8.844015 8.517368 29 C 11.982254 11.103911 8.846869 7.919590 7.529612 30 C 10.617995 9.800983 7.521605 6.551884 6.203159 31 C 14.304298 13.514304 11.206613 10.236481 9.873629 32 H 1.080538 3.135849 4.464263 4.895191 5.516724 33 H 3.149723 1.079865 2.881252 4.052961 4.429356 34 H 5.197869 5.478160 4.174149 2.767360 2.220290 35 H 7.509691 6.948071 6.340769 5.367478 3.807618 36 H 5.982679 4.912564 2.752881 2.177941 2.208629 37 H 9.265399 9.315593 7.003102 5.730341 5.880436 38 H 11.218148 11.004189 8.611655 7.405238 7.360583 39 H 13.435037 13.015382 10.612769 9.482982 9.299242 40 H 12.413949 11.378511 9.215769 8.391880 7.930395 41 H 9.946792 8.985443 6.790946 5.916722 5.504279 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891546 3.182356 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762850 2.371379 1.345964 0.000000 20 C 2.438097 2.726699 2.349249 1.330643 0.000000 21 C 2.640149 3.737818 4.070468 3.646716 2.647992 22 C 3.122329 4.173998 4.696525 4.618987 3.883264 23 C 4.786218 5.660616 6.399991 6.679881 6.159908 24 C 4.871961 5.629642 6.067511 6.226511 5.782662 25 C 6.121244 6.705900 6.956775 7.135501 6.839553 26 C 7.173894 7.732681 8.093638 8.394691 8.132288 27 C 8.379963 8.837844 9.065713 9.362247 9.189583 28 C 8.676029 9.047824 9.053172 9.244837 9.144821 29 C 7.835540 8.194396 8.058055 8.123316 8.022594 30 C 6.531803 6.990864 6.951288 6.992668 6.791934 31 C 10.036820 10.337442 10.259360 10.453243 10.421491 32 H 5.687599 6.360061 7.060155 6.670679 5.822044 33 H 5.510825 6.108026 5.998470 4.906496 3.911555 34 H 1.081342 2.107539 3.396083 3.843923 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391350 4.388034 3.711103 2.720453 37 H 5.619648 6.443300 7.270272 7.651873 7.172020 38 H 7.210833 7.831700 8.374993 8.754510 8.441042 39 H 9.229877 9.681159 9.979901 10.342298 10.178093 40 H 8.337682 8.617780 8.304400 8.276625 8.242206 41 H 5.999912 6.446965 6.264184 6.158258 5.942565 42 H 4.300110 5.231665 5.249863 4.237854 2.939465 43 H 4.683446 5.875085 6.284204 5.526972 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863221 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445943 6.306961 5.213025 4.269805 2.795349 29 C 6.475922 5.511396 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821646 7.723131 6.623452 5.703780 4.229335 32 H 6.339477 7.346275 9.049098 9.481734 10.915907 33 H 5.014357 6.460990 8.788459 8.611992 9.788721 34 H 2.959987 3.087642 4.335754 4.719766 6.058520 35 H 4.902220 5.340562 6.806806 6.389197 7.097603 36 H 1.084787 2.123878 4.473734 3.903868 4.933680 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307096 4.853333 2.725981 2.737202 2.160120 39 H 8.228263 6.870286 5.066915 4.650972 3.402260 40 H 6.929257 6.142959 5.894767 4.629056 3.402271 41 H 4.453722 3.723102 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478419 6.206916 7.348779 43 H 3.054078 4.067473 6.032206 6.075720 7.344294 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929677 13.252102 13.650158 12.783023 11.407897 33 H 11.075732 12.195936 12.177813 11.026679 9.779148 34 H 6.969130 8.247132 8.713392 8.012112 6.689618 35 H 8.171633 9.030390 8.948880 7.984236 7.003372 36 H 6.264246 7.322202 7.297131 6.197561 4.909160 37 H 2.913293 4.249066 5.290680 5.314701 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628219 9.735042 9.742231 8.635565 7.371053 43 H 8.468424 9.671505 9.894810 8.958921 7.647833 31 32 33 34 35 31 C 0.000000 32 H 15.061736 0.000000 33 H 13.464769 4.164851 0.000000 34 H 10.104940 5.615487 6.075227 0.000000 35 H 10.069727 8.092449 6.992938 4.187331 0.000000 36 H 8.611031 6.910832 4.891504 3.968933 5.151655 37 H 6.630391 9.733334 9.761089 5.043114 7.621767 38 H 4.579740 11.774684 11.296371 6.846394 8.505923 39 H 2.672691 14.056942 13.177974 9.017507 9.920799 40 H 2.673502 13.263423 11.200748 8.633108 8.174249 41 H 4.595033 10.788736 8.889284 6.303755 6.365111 42 H 11.044032 5.197641 2.576499 4.785606 6.232282 43 H 11.248699 4.794995 3.549555 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628222 2.245094 0.000000 39 H 8.326090 4.696559 2.451927 0.000000 40 H 6.506342 6.336504 4.950084 4.296197 0.000000 41 H 4.089988 4.788005 4.288778 4.949116 2.476871 42 H 2.499594 7.481380 8.878863 10.711922 8.882046 43 H 3.188508 6.905889 8.533040 10.555691 9.373272 41 42 43 41 H 0.000000 42 H 6.532757 0.000000 43 H 6.992873 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193379 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8022896124 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000041 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3279 2680. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001035 0.000000240 -0.000000407 2 9 0.000000731 0.000002028 -0.000000409 3 9 0.000001291 -0.000000139 0.000000542 4 8 -0.000000519 -0.000000099 -0.000000206 5 1 -0.000000553 -0.000000142 -0.000000313 6 7 0.000000624 -0.000000573 0.000000637 7 7 -0.000000102 -0.000000244 -0.000000079 8 7 0.000000043 -0.000000639 0.000000600 9 7 -0.000000242 -0.000000265 -0.000000234 10 7 -0.000000271 -0.000000320 -0.000000387 11 6 0.000000118 -0.000000406 0.000000036 12 6 0.000000965 -0.000000674 0.000000360 13 6 0.000000403 -0.000000913 0.000000381 14 6 -0.000000074 -0.000000200 0.000000113 15 6 0.000000633 0.000000036 0.000000215 16 6 0.000000190 0.000000900 -0.000000141 17 6 0.000000430 0.000001121 -0.000000186 18 6 0.000001477 0.000001459 0.000000098 19 6 0.000001635 0.000000218 0.000000373 20 6 0.000001031 0.000000620 0.000000123 21 6 0.000000153 -0.000000188 0.000000064 22 6 -0.000000298 -0.000000026 -0.000000067 23 6 -0.000001182 0.000000156 -0.000000407 24 6 -0.000000785 -0.000000050 -0.000000152 25 6 -0.000000663 -0.000000123 -0.000000187 26 6 -0.000001076 0.000000163 -0.000000440 27 6 -0.000000999 -0.000000075 -0.000000497 28 6 -0.000000478 -0.000000088 -0.000000130 29 6 0.000000015 -0.000000287 -0.000000094 30 6 -0.000000088 -0.000000192 0.000000069 31 6 -0.000000570 0.000000036 0.000000354 32 1 -0.000000094 -0.000000037 -0.000000050 33 1 0.000001165 -0.000000875 0.000000731 34 1 -0.000000213 0.000000886 -0.000000310 35 1 0.000001501 0.000001602 0.000000076 36 1 0.000000391 -0.000000631 0.000000363 37 1 -0.000001618 0.000000329 -0.000000616 38 1 -0.000001501 0.000000264 -0.000000608 39 1 -0.000001395 0.000000186 -0.000000504 40 1 0.000000369 -0.000000386 0.000000283 41 1 0.000000237 -0.000000360 0.000000194 42 1 0.000000551 -0.000001096 0.000000532 43 1 -0.000000201 -0.000001215 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000083 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= -1.86D-11 DEPred=-2.82D-11 R= 6.61D-01 Trust test= 6.61D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06576 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-6.18652921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988009D-03 Quartic linear search produced a step of -0.28889. Iteration 1 RMS(Cart)= 0.00001469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 -0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79901 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 0.00000 2.04995 R34 2.57971 -0.00000 -0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 -0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 0.00000 0.00000 -0.00000 0.00000 2.64264 R39 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 -0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 -0.00000 -0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 -0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 -0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 -0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 -0.00000 -0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 -0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 -0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 0.00000 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2.09840 A44 2.18862 -0.00000 -0.00000 -0.00000 -0.00000 2.18862 A45 2.02805 0.00000 0.00000 0.00000 0.00000 2.02805 A46 2.15008 -0.00000 -0.00000 -0.00000 -0.00000 2.15008 A47 1.93211 0.00000 0.00000 0.00000 0.00000 1.93212 A48 1.93849 0.00000 0.00000 0.00000 0.00000 1.93849 A49 1.98904 -0.00000 -0.00000 -0.00000 -0.00000 1.98904 A50 2.19543 -0.00000 -0.00000 -0.00000 -0.00000 2.19543 A51 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A52 1.93426 -0.00000 -0.00000 -0.00000 -0.00000 1.93426 A53 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A54 2.24818 -0.00000 -0.00000 -0.00000 -0.00000 2.24818 A55 1.99302 -0.00000 -0.00000 -0.00000 -0.00000 1.99302 A56 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A57 2.21294 -0.00000 -0.00000 -0.00000 -0.00000 2.21294 A58 2.12092 -0.00000 -0.00000 -0.00000 -0.00000 2.12092 A59 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A60 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A61 2.10898 0.00000 0.00000 0.00000 0.00000 2.10898 A62 2.10098 -0.00000 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-2.56499 D41 2.45231 -0.00000 0.00000 0.00000 0.00000 2.45231 D42 -0.07057 -0.00000 0.00000 0.00000 0.00000 -0.07057 D43 0.09847 0.00000 -0.00000 0.00000 0.00000 0.09847 D44 2.66864 0.00000 -0.00000 -0.00000 -0.00000 2.66864 D45 -2.35732 0.00000 -0.00000 0.00000 0.00000 -2.35732 D46 0.21285 0.00000 -0.00000 0.00000 0.00000 0.21285 D47 -2.86660 -0.00000 0.00000 0.00000 0.00000 -2.86660 D48 0.28901 -0.00000 0.00000 0.00000 0.00000 0.28901 D49 -0.27285 0.00000 0.00000 -0.00000 -0.00000 -0.27285 D50 2.88275 0.00000 0.00000 -0.00000 -0.00000 2.88275 D51 2.30172 0.00000 0.00000 0.00000 0.00000 2.30172 D52 -0.82586 0.00000 0.00000 0.00000 0.00000 -0.82586 D53 0.05896 -0.00000 -0.00000 0.00000 -0.00000 0.05896 D54 3.05693 -0.00000 -0.00000 -0.00000 -0.00000 3.05693 D55 -2.49214 -0.00000 0.00000 0.00000 0.00000 -2.49214 D56 0.50583 -0.00000 -0.00000 -0.00000 -0.00000 0.50583 D57 1.22439 0.00000 0.00000 0.00000 0.00000 1.22439 D58 -2.06083 0.00000 -0.00000 -0.00000 -0.00000 -2.06083 D59 -0.20589 0.00000 0.00000 0.00000 0.00000 -0.20589 D60 -2.56108 0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 -0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13520 -0.00000 -0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 -0.00000 -0.00000 0.00000 -0.00000 -0.20196 D65 -0.02054 -0.00000 -0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 -0.00000 -0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 0.00000 0.00000 0.00000 0.00000 -2.83982 D68 0.48938 0.00000 0.00000 0.00000 0.00000 0.48939 D69 0.49329 0.00000 0.00000 0.00000 0.00000 0.49329 D70 -2.46069 -0.00000 0.00000 0.00000 0.00000 -2.46068 D71 -0.26550 0.00000 -0.00000 -0.00000 -0.00000 -0.26551 D72 2.67514 0.00000 -0.00000 -0.00000 -0.00000 2.67514 D73 2.74838 0.00000 -0.00000 -0.00000 -0.00000 2.74838 D74 -0.24435 -0.00000 0.00000 0.00000 0.00000 -0.24435 D75 -0.10660 0.00000 0.00001 0.00000 0.00001 -0.10659 D76 3.00915 0.00000 0.00000 0.00000 0.00001 3.00916 D77 1.22913 0.00000 0.00001 0.00000 0.00001 1.22914 D78 -1.93830 0.00000 0.00000 0.00000 0.00001 -1.93830 D79 -2.70131 0.00000 0.00001 0.00000 0.00001 -2.70130 D80 0.41444 0.00000 0.00000 0.00000 0.00001 0.41445 D81 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D82 -3.13551 -0.00000 -0.00000 0.00000 -0.00000 -3.13551 D83 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D84 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D85 -3.12579 0.00000 0.00002 -0.00001 0.00002 -3.12577 D86 0.01585 0.00000 0.00002 -0.00001 0.00002 0.01587 D87 0.01614 0.00000 0.00002 -0.00001 0.00002 0.01616 D88 -3.12540 0.00000 0.00002 -0.00001 0.00002 -3.12538 D89 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D90 0.00181 0.00000 0.00000 -0.00000 0.00000 0.00181 D91 0.00068 -0.00000 0.00000 -0.00000 0.00000 0.00068 D92 -3.13983 0.00000 0.00000 -0.00000 0.00000 -3.13983 D93 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D94 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 D95 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D96 3.14156 0.00000 -0.00000 0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 -0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 0.00000 -0.00000 0.00000 -0.00000 3.13994 D100 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 -0.00000 -0.00000 0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D105 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 -0.00000 0.00000 -0.00000 0.00000 3.14150 D107 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.281259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704789 5.287719 7.303582 2 9 0 -1.133242 7.890918 3.766117 3 9 0 3.822565 9.715668 3.919572 4 8 0 3.136778 5.682799 4.877096 5 1 0 3.383871 5.429996 3.961549 6 7 0 5.344249 7.383673 0.976047 7 7 0 4.519354 5.987257 2.532673 8 7 0 5.005893 7.108941 3.116851 9 7 0 2.010125 7.549714 8.469475 10 7 0 -0.422579 9.362515 15.450289 11 6 0 4.742476 6.202932 1.250442 12 6 0 5.487703 7.927080 2.170921 13 6 0 4.928921 7.269578 4.559367 14 6 0 3.522455 6.995636 5.054912 15 6 0 2.376004 8.048009 4.911724 16 6 0 1.037588 7.525802 4.551413 17 6 0 0.081559 8.356559 4.102334 18 6 0 0.274768 9.788453 4.207892 19 6 0 1.550857 10.215978 4.186939 20 6 0 2.585932 9.400613 4.372434 21 6 0 3.025126 7.624244 6.286459 22 6 0 2.275297 6.935014 7.356404 23 6 0 1.066972 5.490203 8.883085 24 6 0 1.322286 6.746509 9.352206 25 6 0 0.939916 7.292742 10.667432 26 6 0 0.257100 6.517407 11.611071 27 6 0 -0.095509 7.044566 12.840458 28 6 0 0.233025 8.368264 13.148871 29 6 0 0.915282 9.152607 12.215223 30 6 0 1.262908 8.615104 10.987785 31 6 0 -0.129844 8.918735 14.422300 32 1 0 4.461264 5.483663 0.494708 33 1 0 5.921454 8.890525 2.393952 34 1 0 0.833436 6.470105 4.665975 35 1 0 -0.580749 10.406692 4.473341 36 1 0 3.628598 8.430208 6.690200 37 1 0 0.550490 4.677668 9.371304 38 1 0 -0.004279 5.489171 11.389753 39 1 0 -0.624274 6.436088 13.564816 40 1 0 1.169660 10.178642 12.454677 41 1 0 1.791209 9.216180 10.258718 42 1 0 5.264821 8.271468 4.807238 43 1 0 5.590746 6.540352 5.033393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229219 0.000000 3 F 5.961814 5.283303 0.000000 4 O 2.845086 4.933876 4.201331 0.000000 5 H 3.742827 5.147684 4.308271 0.981423 0.000000 6 N 7.594498 7.071045 4.051920 4.794172 4.071014 7 N 5.583253 6.090744 4.038570 2.738710 1.908284 8 N 5.634080 6.222702 2.973155 2.936995 2.482605 9 N 2.563037 5.667341 5.355176 4.202370 5.167378 10 N 9.354062 11.797902 12.292412 11.747414 12.725758 11 C 6.834154 6.610747 4.506640 4.000177 3.129430 12 C 6.900788 6.810498 3.004914 4.229306 3.723961 13 C 4.674774 6.145335 2.759840 2.414663 2.475607 14 C 3.358186 4.913048 2.962707 1.379821 1.914649 15 C 3.713585 3.694848 2.420329 2.484793 2.961862 16 C 3.609516 2.337200 3.598727 2.812353 3.200842 17 C 4.722356 1.343727 3.984434 4.133232 4.414732 18 C 5.646668 2.403808 3.560238 5.049289 5.359417 19 C 5.833086 3.575945 2.341465 4.851925 5.129948 20 C 5.126786 4.059441 1.354107 3.792130 4.070790 21 C 2.870049 4.869833 3.257624 2.401662 3.216929 22 C 1.744089 5.042028 4.683790 2.908119 3.875443 23 C 1.715412 6.065289 7.077026 4.513218 5.439960 24 C 2.543862 6.208356 6.676886 4.944742 5.919673 25 C 3.990067 7.230764 7.727474 6.398915 7.376423 26 C 4.707695 8.084731 9.060936 7.371264 8.335128 27 C 6.081495 9.172615 10.102886 8.701565 9.672020 28 C 6.769286 9.493714 9.994010 9.168738 10.147321 29 C 6.299595 8.784970 8.808357 8.415624 9.384824 30 C 4.983984 7.643198 7.597547 7.032092 8.000712 31 C 8.199165 10.752556 11.250064 10.594953 11.573453 32 H 7.348287 6.913429 5.481559 4.582493 3.630790 33 H 7.407087 7.256086 2.722813 4.920359 4.568583 34 H 3.018984 2.587717 4.475008 2.443319 2.843021 35 H 6.279955 2.671054 4.491476 6.024798 6.383389 36 H 3.735307 5.613930 3.060459 3.328286 4.062844 37 H 2.445412 6.676680 8.112293 5.281769 6.153007 38 H 4.433767 8.072347 9.397426 7.233149 8.164637 39 H 6.778372 9.919177 11.115788 9.496812 10.454673 40 H 7.123290 9.275134 8.949875 9.027840 9.979259 41 H 4.916615 7.243107 6.675378 6.577020 7.518385 42 H 5.273359 6.493378 2.225705 3.351813 3.511000 43 H 4.671564 6.974384 3.801275 2.604186 2.692960 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631978 6.149756 0.000000 10 N 15.705915 14.236568 13.662378 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204702 14.605940 13 C 3.609113 2.433019 1.453472 4.887412 12.313858 14 C 4.484043 2.893497 2.443257 3.775366 11.367905 15 C 4.974070 3.807957 3.319599 3.611061 10.982774 16 C 5.599176 4.308728 4.240188 4.037030 11.148591 17 C 6.198071 5.269863 5.174630 4.841724 11.403604 18 C 6.475139 5.939020 5.545602 5.117080 11.272054 19 C 5.720280 5.425003 4.768233 5.065571 11.466730 20 C 4.817863 4.332879 3.561525 4.532453 11.479175 21 C 5.799713 4.359284 3.772982 2.408598 9.944045 22 C 7.094273 5.403926 5.045812 1.298885 8.870303 23 C 9.187032 7.245256 7.168324 2.302650 7.767993 24 C 9.313549 7.569924 7.251205 1.377489 6.861097 25 C 10.645627 8.982816 8.577718 2.458129 5.386656 26 C 11.820881 10.043166 9.749499 3.742777 4.826613 27 C 13.056424 11.343073 10.980756 4.877947 3.505863 28 C 13.239020 11.693822 11.180679 5.071967 2.591308 29 C 12.209175 10.805580 10.182831 4.218836 3.507076 30 C 10.881574 9.433925 8.844776 2.834656 4.828398 31 C 14.598761 13.098544 12.548480 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594973 16.203913 33 H 2.148074 3.227087 2.129524 7.349031 14.523686 34 H 5.898950 4.286038 4.496365 4.125139 11.235881 35 H 7.515006 7.022012 6.627654 5.553741 11.027634 36 H 6.057246 4.903722 4.051113 2.561356 9.696411 37 H 10.039070 8.014598 8.054805 3.345517 7.736195 38 H 11.859223 9.957873 9.806447 4.102644 5.627230 39 H 13.964178 12.180581 11.887451 5.843177 3.487070 40 H 12.529884 11.279820 10.551528 4.847625 3.489266 41 H 10.106936 8.806844 8.110544 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952368 12.116576 43 H 4.151386 2.776220 2.082902 5.064219 12.354609 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612089 1.516165 0.000000 15 C 4.733866 4.148409 2.692118 1.562800 0.000000 16 C 5.135425 5.062736 3.899768 2.590203 1.481175 17 C 5.873290 5.756840 4.988721 3.820901 2.452508 18 C 6.446928 5.898190 5.303716 4.366318 2.817750 19 C 5.908806 4.980175 4.497921 3.874426 2.430282 20 C 4.962124 3.929152 3.172673 2.669600 1.471204 21 C 5.507348 4.805585 2.594816 1.469419 1.578237 22 C 6.626136 6.180047 3.870022 2.618386 2.688003 23 C 8.501443 8.398474 6.064269 4.790682 4.901799 24 C 8.810888 8.385422 6.021024 4.834206 4.745746 25 C 10.214052 9.657922 7.295284 6.185319 5.980046 26 C 11.294251 10.884062 8.492244 7.339923 7.191227 27 C 12.587411 12.074358 9.688757 8.585266 8.365411 28 C 12.907223 12.178738 9.850793 8.844016 8.517365 29 C 11.982254 11.103916 8.846877 7.919592 7.529605 30 C 10.617995 9.800988 7.521612 6.551886 6.203152 31 C 14.304298 13.514307 11.206618 10.236482 9.873626 32 H 1.080538 3.135850 4.464263 4.895190 5.516721 33 H 3.149724 1.079865 2.881252 4.052963 4.429360 34 H 5.197869 5.478164 4.174150 2.767360 2.220291 35 H 7.509687 6.948074 6.340769 5.367477 3.807618 36 H 5.982679 4.912564 2.752881 2.177942 2.208629 37 H 9.265396 9.315592 7.003099 5.730340 5.880438 38 H 11.218144 11.004187 8.611649 7.405235 7.360589 39 H 13.435035 13.015381 10.612766 9.482981 9.299245 40 H 12.413950 11.378517 9.215781 8.391883 7.930385 41 H 9.946792 8.985450 6.790958 5.916725 5.504267 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891546 3.182355 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737818 4.070468 3.646716 2.647993 22 C 3.122327 4.173997 4.696526 4.618988 3.883265 23 C 4.786220 5.660619 6.399997 6.679886 6.159911 24 C 4.871957 5.629638 6.067510 6.226512 5.782664 25 C 6.121237 6.705893 6.956770 7.135500 6.839554 26 C 7.173896 7.732685 8.093646 8.394699 8.132293 27 C 8.379962 8.837845 9.065717 9.362253 9.189588 28 C 8.676021 9.047812 9.053164 9.244834 9.144821 29 C 7.835524 8.194374 8.058034 8.123304 8.022588 30 C 6.531786 6.990843 6.951268 6.992655 6.791928 31 C 10.036811 10.337429 10.259349 10.453239 10.421490 32 H 5.687596 6.360056 7.060149 6.670671 5.822038 33 H 5.510831 6.108033 5.998476 4.906501 3.911558 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391351 4.388035 3.711104 2.720455 37 H 5.619651 6.443305 7.270279 7.651879 7.172024 38 H 7.210842 7.831716 8.375012 8.754524 8.441051 39 H 9.229880 9.681166 9.979912 10.342308 10.178100 40 H 8.337660 8.617749 8.304369 8.276606 8.242197 41 H 5.999888 6.446931 6.264151 6.158236 5.942553 42 H 4.300111 5.231667 5.249865 4.237855 2.939467 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339476 7.346274 9.049095 9.481732 10.915905 33 H 5.014359 6.460992 8.788460 8.611995 9.788724 34 H 2.959985 3.087638 4.335753 4.719760 6.058511 35 H 4.902219 5.340562 6.806812 6.389195 7.097597 36 H 1.084787 2.123878 4.473734 3.903869 4.933682 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307095 4.853333 2.725980 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402271 41 H 4.453724 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478417 6.206916 7.348781 43 H 3.054079 4.067473 6.032202 6.075721 7.344297 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252100 13.650156 12.783021 11.407895 33 H 11.075734 12.195938 12.177818 11.026687 9.779155 34 H 6.969128 8.247128 8.713381 8.012095 6.689600 35 H 8.171641 9.030394 8.948868 7.984208 7.003346 36 H 6.264246 7.322203 7.297135 6.197566 4.909166 37 H 2.913293 4.249065 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628217 9.735042 9.742236 8.635574 7.371062 43 H 8.468420 9.671504 9.894817 8.958935 7.647846 31 32 33 34 35 31 C 0.000000 32 H 15.061734 0.000000 33 H 13.464775 4.164851 0.000000 34 H 10.104928 5.615486 6.075233 0.000000 35 H 10.069713 8.092443 6.992944 4.187331 0.000000 36 H 8.611035 6.910831 4.891506 3.968932 5.151656 37 H 6.630390 9.733331 9.761089 5.043115 7.621776 38 H 4.579740 11.774681 11.296370 6.846400 8.505945 39 H 2.672691 14.056939 13.177975 9.017507 9.920812 40 H 2.673503 13.263421 11.200758 8.633086 8.174208 41 H 4.595034 10.788734 8.889293 6.303732 6.365068 42 H 11.044038 5.197641 2.576500 4.785607 6.232284 43 H 11.248708 4.794996 3.549554 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628220 2.245093 0.000000 39 H 8.326090 4.696558 2.451927 0.000000 40 H 6.506350 6.336503 4.950084 4.296197 0.000000 41 H 4.089997 4.788004 4.288778 4.949116 2.476871 42 H 2.499594 7.481377 8.878857 10.711920 8.882059 43 H 3.188509 6.905884 8.533030 10.555686 9.373292 41 42 43 41 H 0.000000 42 H 6.532771 0.000000 43 H 6.992893 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193382 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024852583 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000006 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3317 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 2343 1823. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001060 0.000000165 -0.000000414 2 9 0.000000642 0.000001970 -0.000000387 3 9 0.000001428 -0.000000194 0.000000539 4 8 -0.000000504 -0.000000129 -0.000000170 5 1 -0.000000579 -0.000000153 -0.000000248 6 7 0.000000690 -0.000000475 0.000000431 7 7 -0.000000075 -0.000000341 0.000000083 8 7 0.000000175 -0.000000675 0.000000349 9 7 -0.000000190 -0.000000179 -0.000000050 10 7 -0.000000416 -0.000000104 0.000000118 11 6 0.000000196 -0.000000251 0.000000128 12 6 0.000000805 -0.000000739 0.000000432 13 6 0.000000269 -0.000000861 0.000000327 14 6 -0.000000090 -0.000000299 0.000000144 15 6 0.000000491 0.000000142 0.000000094 16 6 0.000000224 0.000000893 -0.000000168 17 6 0.000000700 0.000001338 -0.000000165 18 6 0.000001308 0.000001231 0.000000114 19 6 0.000001398 0.000000706 0.000000316 20 6 0.000001104 0.000000173 0.000000350 21 6 0.000000139 -0.000000248 0.000000080 22 6 -0.000000325 -0.000000120 -0.000000097 23 6 -0.000001227 0.000000130 -0.000000484 24 6 -0.000000699 -0.000000002 -0.000000230 25 6 -0.000000640 -0.000000054 -0.000000224 26 6 -0.000001144 0.000000098 -0.000000367 27 6 -0.000001049 0.000000164 -0.000000375 28 6 -0.000000505 -0.000000083 -0.000000071 29 6 -0.000000030 -0.000000355 0.000000146 30 6 -0.000000080 -0.000000170 0.000000078 31 6 -0.000000325 -0.000000302 -0.000000440 32 1 -0.000000065 -0.000000019 -0.000000005 33 1 0.000001151 -0.000000938 0.000000706 34 1 -0.000000192 0.000000958 -0.000000342 35 1 0.000001591 0.000001546 0.000000040 36 1 0.000000389 -0.000000613 0.000000354 37 1 -0.000001616 0.000000343 -0.000000655 38 1 -0.000001564 0.000000282 -0.000000641 39 1 -0.000001436 0.000000217 -0.000000589 40 1 0.000000444 -0.000000450 0.000000277 41 1 0.000000310 -0.000000379 0.000000212 42 1 0.000000576 -0.000001027 0.000000514 43 1 -0.000000219 -0.000001194 0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001970 RMS 0.000000637 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 0.000000069 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= 1.50D-11 DEPred=-1.28D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 4.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.27342812D-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: 0.32788 0.67212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 0.00000 -0.00000 3.29585 R2 3.24166 0.00000 -0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 -0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 -0.00000 0.00000 2.18702 R16 2.04192 -0.00000 -0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 -0.00000 0.00000 2.05107 R20 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 -0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 -0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 -0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 -0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 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-0.00000 -3.14086 D90 0.00181 -0.00000 -0.00000 -0.00000 -0.00000 0.00181 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 -0.00000 3.14116 D111 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.725667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704784 5.287722 7.303581 2 9 0 -1.133243 7.890906 3.766111 3 9 0 3.822560 9.715669 3.919571 4 8 0 3.136782 5.682799 4.877097 5 1 0 3.383877 5.429996 3.961551 6 7 0 5.344250 7.383676 0.976049 7 7 0 4.519360 5.987258 2.532675 8 7 0 5.005895 7.108945 3.116852 9 7 0 2.010125 7.549715 8.469476 10 7 0 -0.422570 9.362513 15.450292 11 6 0 4.742481 6.202933 1.250445 12 6 0 5.487702 7.927085 2.170922 13 6 0 4.928921 7.269583 4.559368 14 6 0 3.522456 6.995638 5.054913 15 6 0 2.376002 8.048007 4.911723 16 6 0 1.037588 7.525797 4.551411 17 6 0 0.081556 8.356550 4.102329 18 6 0 0.274762 9.788445 4.207888 19 6 0 1.550849 10.215973 4.186935 20 6 0 2.585927 9.400612 4.372432 21 6 0 3.025124 7.624246 6.286459 22 6 0 2.275295 6.935015 7.356403 23 6 0 1.066967 5.490206 8.883083 24 6 0 1.322284 6.746510 9.352206 25 6 0 0.939915 7.292743 10.667433 26 6 0 0.257086 6.517413 11.611065 27 6 0 -0.095521 7.044571 12.840454 28 6 0 0.233030 8.368263 13.148873 29 6 0 0.915300 9.152602 12.215231 30 6 0 1.262924 8.615099 10.987792 31 6 0 -0.129837 8.918734 14.422303 32 1 0 4.461273 5.483662 0.494711 33 1 0 5.921449 8.890531 2.393952 34 1 0 0.833438 6.470099 4.665973 35 1 0 -0.580758 10.406682 4.473335 36 1 0 3.628593 8.430212 6.690199 37 1 0 0.550484 4.677671 9.371302 38 1 0 -0.004306 5.489181 11.389742 39 1 0 -0.624297 6.436098 13.564807 40 1 0 1.169691 10.178632 12.454691 41 1 0 1.791235 9.216172 10.258730 42 1 0 5.264817 8.271474 4.807239 43 1 0 5.590748 6.540359 5.033396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229212 0.000000 3 F 5.961814 5.283303 0.000000 4 O 2.845088 4.933876 4.201332 0.000000 5 H 3.742828 5.147684 4.308272 0.981423 0.000000 6 N 7.594498 7.071043 4.051920 4.794171 4.071014 7 N 5.583255 6.090744 4.038571 2.738710 1.908284 8 N 5.634082 6.222701 2.973155 2.936995 2.482605 9 N 2.563037 5.667346 5.355176 4.202370 5.167378 10 N 9.354062 11.797914 12.292412 11.747414 12.725758 11 C 6.834155 6.610746 4.506640 4.000177 3.129430 12 C 6.900789 6.810495 3.004914 4.229306 3.723961 13 C 4.674777 6.145334 2.759840 2.414663 2.475607 14 C 3.358187 4.913048 2.962707 1.379822 1.914649 15 C 3.713583 3.694848 2.420329 2.484793 2.961862 16 C 3.609511 2.337200 3.598727 2.812353 3.200842 17 C 4.722350 1.343727 3.984434 4.133232 4.414732 18 C 5.646662 2.403808 3.560238 5.049289 5.359418 19 C 5.833082 3.575945 2.341465 4.851925 5.129949 20 C 5.126784 4.059441 1.354107 3.792131 4.070791 21 C 2.870049 4.869833 3.257624 2.401662 3.216929 22 C 1.744089 5.042029 4.683790 2.908120 3.875443 23 C 1.715412 6.065285 7.077025 4.513219 5.439961 24 C 2.543862 6.208358 6.676886 4.944742 5.919674 25 C 3.990067 7.230769 7.727474 6.398916 7.376424 26 C 4.707695 8.084726 9.060934 7.371265 8.335129 27 C 6.081495 9.172614 10.102884 8.701566 9.672021 28 C 6.769286 9.493723 9.994010 9.168738 10.147322 29 C 6.299595 8.784989 8.808359 8.415624 9.384824 30 C 4.983984 7.643216 7.597549 7.032092 8.000712 31 C 8.199165 10.752566 11.250064 10.594953 11.573454 32 H 7.348288 6.913428 5.481561 4.582493 3.630790 33 H 7.407088 7.256083 2.722811 4.920358 4.568582 34 H 3.018979 2.587717 4.475008 2.443319 2.843020 35 H 6.279948 2.671054 4.491476 6.024798 6.383389 36 H 3.735308 5.613931 3.060459 3.328286 4.062845 37 H 2.445412 6.676674 8.112292 5.281770 6.153009 38 H 4.433767 8.072331 9.397424 7.233151 8.164638 39 H 6.778373 9.919170 11.115786 9.496813 10.454675 40 H 7.123290 9.275161 8.949878 9.027839 9.979258 41 H 4.916615 7.243134 6.675381 6.577019 7.518384 42 H 5.273362 6.493377 2.225705 3.351813 3.511001 43 H 4.671569 6.974384 3.801275 2.604186 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631978 6.149755 0.000000 10 N 15.705914 14.236567 13.662377 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436851 12 C 1.320452 2.198062 1.340252 7.204702 14.605938 13 C 3.609113 2.433019 1.453472 4.887411 12.313856 14 C 4.484043 2.893498 2.443257 3.775366 11.367904 15 C 4.974069 3.807957 3.319599 3.611062 10.982777 16 C 5.599174 4.308728 4.240187 4.037033 11.148597 17 C 6.198069 5.269863 5.174629 4.841728 11.403612 18 C 6.475138 5.939021 5.545601 5.117082 11.272061 19 C 5.720279 5.425004 4.768232 5.065572 11.466734 20 C 4.817862 4.332880 3.561525 4.532454 11.479177 21 C 5.799713 4.359284 3.772982 2.408598 9.944044 22 C 7.094273 5.403927 5.045812 1.298885 8.870302 23 C 9.187033 7.245258 7.168325 2.302650 7.767993 24 C 9.313549 7.569924 7.251205 1.377489 6.861097 25 C 10.645626 8.982817 8.577717 2.458129 5.386656 26 C 11.820881 10.043167 9.749500 3.742777 4.826613 27 C 13.056424 11.343074 10.980756 4.877947 3.505863 28 C 13.239019 11.693822 11.180678 5.071966 2.591308 29 C 12.209174 10.805579 10.182829 4.218836 3.507075 30 C 10.881573 9.433924 8.844774 2.834655 4.828398 31 C 14.598760 13.098544 12.548478 6.472233 1.157322 32 H 2.149742 2.100067 3.132696 8.594974 16.203914 33 H 2.148074 3.227087 2.129524 7.349029 14.523683 34 H 5.898948 4.286037 4.496364 4.125143 11.235888 35 H 7.515005 7.022013 6.627654 5.553744 11.027643 36 H 6.057246 4.903722 4.051113 2.561355 9.696408 37 H 10.039070 8.014600 8.054807 3.345517 7.736195 38 H 11.859224 9.957875 9.806450 4.102644 5.627230 39 H 13.964179 12.180582 11.887453 5.843177 3.487070 40 H 12.529882 11.279818 10.551524 4.847625 3.489266 41 H 10.106934 8.806842 8.110540 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952367 12.116573 43 H 4.151386 2.776220 2.082902 5.064218 12.354605 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612089 1.516165 0.000000 15 C 4.733865 4.148408 2.692118 1.562800 0.000000 16 C 5.135424 5.062734 3.899768 2.590203 1.481175 17 C 5.873290 5.756838 4.988720 3.820901 2.452508 18 C 6.446928 5.898189 5.303716 4.366319 2.817750 19 C 5.908806 4.980174 4.497921 3.874426 2.430282 20 C 4.962124 3.929150 3.172672 2.669600 1.471204 21 C 5.507348 4.805584 2.594816 1.469419 1.578237 22 C 6.626136 6.180046 3.870022 2.618386 2.688003 23 C 8.501444 8.398475 6.064271 4.790683 4.901798 24 C 8.810889 8.385422 6.021024 4.834206 4.745746 25 C 10.214052 9.657921 7.295283 6.185319 5.980048 26 C 11.294252 10.884062 8.492246 7.339924 7.191225 27 C 12.587412 12.074357 9.688758 8.585267 8.365410 28 C 12.907223 12.178736 9.850791 8.844016 8.517367 29 C 11.982254 11.103914 8.846873 7.919591 7.529609 30 C 10.617994 9.800985 7.521608 6.551885 6.203157 31 C 14.304297 13.514305 11.206615 10.236481 9.873628 32 H 1.080538 3.135850 4.464263 4.895190 5.516721 33 H 3.149724 1.079865 2.881252 4.052962 4.429358 34 H 5.197867 5.478162 4.174149 2.767360 2.220291 35 H 7.509687 6.948072 6.340769 5.367477 3.807618 36 H 5.982679 4.912564 2.752881 2.177942 2.208630 37 H 9.265397 9.315593 7.003101 5.730341 5.880436 38 H 11.218146 11.004189 8.611654 7.405237 7.360584 39 H 13.435036 13.015382 10.612768 9.482982 9.299242 40 H 12.413949 11.378514 9.215774 8.391881 7.930392 41 H 9.946792 8.985446 6.790950 5.916723 5.504275 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891546 3.182355 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640149 3.737818 4.070468 3.646716 2.647993 22 C 3.122327 4.173997 4.696525 4.618987 3.883265 23 C 4.786218 5.660616 6.399992 6.679882 6.159910 24 C 4.871958 5.629639 6.067510 6.226511 5.782663 25 C 6.121240 6.705897 6.956772 7.135500 6.839554 26 C 7.173893 7.732681 8.093639 8.394693 8.132290 27 C 8.379961 8.837843 9.065713 9.362249 9.189586 28 C 8.676026 9.047819 9.053169 9.244837 9.144823 29 C 7.835534 8.194389 8.058048 8.123313 8.022594 30 C 6.531797 6.990857 6.951282 6.992665 6.791934 31 C 10.036816 10.337437 10.259356 10.453243 10.421492 32 H 5.687596 6.360056 7.060149 6.670671 5.822039 33 H 5.510828 6.108030 5.998473 4.906498 3.911556 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479324 4.391351 4.388035 3.711104 2.720455 37 H 5.619648 6.443300 7.270274 7.651875 7.172022 38 H 7.210834 7.831703 8.374998 8.754513 8.441045 39 H 9.229876 9.681159 9.979903 10.342301 10.178096 40 H 8.337675 8.617770 8.304391 8.276621 8.242205 41 H 5.999904 6.446954 6.264174 6.158253 5.942563 42 H 4.300111 5.231666 5.249864 4.237855 2.939466 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511397 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339476 7.346274 9.049096 9.481732 10.915906 33 H 5.014358 6.460991 8.788460 8.611994 9.788723 34 H 2.959986 3.087639 4.335752 4.719762 6.058515 35 H 4.902219 5.340561 6.806806 6.389194 7.097599 36 H 1.084787 2.123878 4.473735 3.903869 4.933681 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307096 4.853333 2.725980 2.737202 2.160120 39 H 8.228263 6.870286 5.066914 4.650972 3.402260 40 H 6.929257 6.142959 5.894766 4.629056 3.402271 41 H 4.453723 3.723102 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478419 6.206916 7.348780 43 H 3.054079 4.067474 6.032206 6.075722 7.344297 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252101 13.650156 12.783021 11.407896 33 H 11.075734 12.195938 12.177816 11.026683 9.779152 34 H 6.969127 8.247129 8.713387 8.012106 6.689611 35 H 8.171633 9.030389 8.948875 7.984226 7.003363 36 H 6.264246 7.322203 7.297133 6.197563 4.909163 37 H 2.913293 4.249065 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628219 9.735043 9.742234 8.635569 7.371057 43 H 8.468424 9.671506 9.894814 8.958928 7.647839 31 32 33 34 35 31 C 0.000000 32 H 15.061734 0.000000 33 H 13.464772 4.164851 0.000000 34 H 10.104935 5.615484 6.075230 0.000000 35 H 10.069721 8.092444 6.992942 4.187331 0.000000 36 H 8.611033 6.910831 4.891505 3.968933 5.151656 37 H 6.630390 9.733332 9.761090 5.043113 7.621768 38 H 4.579740 11.774682 11.296371 6.846393 8.505927 39 H 2.672691 14.056940 13.177975 9.017505 9.920801 40 H 2.673502 13.263422 11.200753 8.633100 8.174235 41 H 4.595033 10.788734 8.889288 6.303747 6.365097 42 H 11.044035 5.197641 2.576500 4.785607 6.232283 43 H 11.248704 4.794995 3.549555 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628222 2.245093 0.000000 39 H 8.326091 4.696558 2.451927 0.000000 40 H 6.506346 6.336504 4.950084 4.296197 0.000000 41 H 4.089991 4.788004 4.288778 4.949116 2.476871 42 H 2.499594 7.481379 8.878861 10.711922 8.882051 43 H 3.188509 6.905888 8.533038 10.555691 9.373280 41 42 43 41 H 0.000000 42 H 6.532762 0.000000 43 H 6.992881 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193381 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024612203 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000007 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2479. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2618 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2485 2411. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 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 -0.000001038 0.000000144 -0.000000411 2 9 0.000000606 0.000001968 -0.000000368 3 9 0.000001425 -0.000000194 0.000000511 4 8 -0.000000514 -0.000000138 -0.000000191 5 1 -0.000000587 -0.000000123 -0.000000212 6 7 0.000000718 -0.000000476 0.000000404 7 7 -0.000000146 -0.000000313 0.000000070 8 7 0.000000221 -0.000000691 0.000000329 9 7 -0.000000297 -0.000000142 -0.000000061 10 7 -0.000000408 -0.000000137 0.000000031 11 6 0.000000146 -0.000000260 0.000000140 12 6 0.000000834 -0.000000748 0.000000468 13 6 0.000000255 -0.000000847 0.000000347 14 6 -0.000000076 -0.000000284 0.000000126 15 6 0.000000478 0.000000133 0.000000106 16 6 0.000000256 0.000000897 -0.000000160 17 6 0.000000725 0.000001324 -0.000000188 18 6 0.000001306 0.000001260 0.000000122 19 6 0.000001387 0.000000750 0.000000304 20 6 0.000001112 0.000000124 0.000000369 21 6 0.000000137 -0.000000265 0.000000061 22 6 -0.000000325 -0.000000128 -0.000000096 23 6 -0.000001173 0.000000135 -0.000000464 24 6 -0.000000683 0.000000004 -0.000000217 25 6 -0.000000631 -0.000000055 -0.000000209 26 6 -0.000001068 0.000000090 -0.000000415 27 6 -0.000001007 -0.000000024 -0.000000381 28 6 -0.000000487 -0.000000128 -0.000000179 29 6 -0.000000037 -0.000000219 -0.000000017 30 6 -0.000000115 -0.000000219 0.000000024 31 6 -0.000000416 -0.000000157 -0.000000099 32 1 -0.000000079 -0.000000007 -0.000000007 33 1 0.000001180 -0.000000956 0.000000711 34 1 -0.000000192 0.000000960 -0.000000337 35 1 0.000001596 0.000001544 0.000000049 36 1 0.000000395 -0.000000608 0.000000351 37 1 -0.000001598 0.000000333 -0.000000656 38 1 -0.000001484 0.000000261 -0.000000592 39 1 -0.000001366 0.000000185 -0.000000524 40 1 0.000000353 -0.000000395 0.000000260 41 1 0.000000225 -0.000000346 0.000000192 42 1 0.000000581 -0.000001045 0.000000517 43 1 -0.000000211 -0.000001206 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001968 RMS 0.000000629 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 0.000000065 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= 4.55D-13 DEPred=-1.73D-11 R=-2.64D-02 Trust test=-2.64D-02 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.16427930D-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: 0.50141 0.49859 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 -0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 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0.00000 -0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.772453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704790 5.287718 7.303583 2 9 0 -1.133242 7.890912 3.766117 3 9 0 3.822563 9.715669 3.919575 4 8 0 3.136781 5.682798 4.877096 5 1 0 3.383873 5.429995 3.961548 6 7 0 5.344249 7.383676 0.976047 7 7 0 4.519355 5.987259 2.532672 8 7 0 5.005893 7.108944 3.116850 9 7 0 2.010126 7.549714 8.469476 10 7 0 -0.422577 9.362516 15.450288 11 6 0 4.742476 6.202934 1.250442 12 6 0 5.487702 7.927083 2.170921 13 6 0 4.928922 7.269580 4.559366 14 6 0 3.522456 6.995636 5.054912 15 6 0 2.376003 8.048008 4.911725 16 6 0 1.037588 7.525799 4.551414 17 6 0 0.081558 8.356554 4.102333 18 6 0 0.274765 9.788448 4.207892 19 6 0 1.550853 10.215976 4.186939 20 6 0 2.585930 9.400612 4.372435 21 6 0 3.025127 7.624243 6.286459 22 6 0 2.275298 6.935012 7.356404 23 6 0 1.066972 5.490203 8.883085 24 6 0 1.322286 6.746509 9.352206 25 6 0 0.939916 7.292742 10.667432 26 6 0 0.257091 6.517411 11.611067 27 6 0 -0.095517 7.044570 12.840455 28 6 0 0.233026 8.368265 13.148870 29 6 0 0.915291 9.152605 12.215226 30 6 0 1.262917 8.615101 10.987789 31 6 0 -0.129843 8.918737 14.422300 32 1 0 4.461265 5.483665 0.494708 33 1 0 5.921452 8.890528 2.393951 34 1 0 0.833437 6.470102 4.665977 35 1 0 -0.580753 10.406686 4.473339 36 1 0 3.628598 8.430208 6.690200 37 1 0 0.550490 4.677668 9.371304 38 1 0 -0.004295 5.489177 11.389747 39 1 0 -0.624289 6.436095 13.564810 40 1 0 1.169676 10.178637 12.454683 41 1 0 1.791224 9.216175 10.258724 42 1 0 5.264819 8.271470 4.807237 43 1 0 5.590748 6.540355 5.033392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229217 0.000000 3 F 5.961814 5.283303 0.000000 4 O 2.845088 4.933876 4.201332 0.000000 5 H 3.742828 5.147682 4.308273 0.981423 0.000000 6 N 7.594499 7.071044 4.051923 4.794172 4.071015 7 N 5.583254 6.090741 4.038572 2.738710 1.908284 8 N 5.634082 6.222700 2.973155 2.936994 2.482606 9 N 2.563037 5.667342 5.355174 4.202370 5.167378 10 N 9.354062 11.797903 12.292407 11.747415 12.725759 11 C 6.834156 6.610745 4.506642 4.000178 3.129431 12 C 6.900790 6.810496 3.004916 4.229306 3.723962 13 C 4.674776 6.145334 2.759839 2.414663 2.475608 14 C 3.358186 4.913048 2.962707 1.379822 1.914649 15 C 3.713585 3.694848 2.420329 2.484793 2.961862 16 C 3.609515 2.337200 3.598727 2.812353 3.200841 17 C 4.722355 1.343727 3.984434 4.133232 4.414731 18 C 5.646666 2.403808 3.560238 5.049289 5.359416 19 C 5.833086 3.575945 2.341465 4.851925 5.129948 20 C 5.126786 4.059440 1.354107 3.792131 4.070791 21 C 2.870049 4.869833 3.257623 2.401662 3.216929 22 C 1.744089 5.042029 4.683789 2.908120 3.875443 23 C 1.715412 6.065287 7.077025 4.513219 5.439961 24 C 2.543862 6.208355 6.676884 4.944743 5.919674 25 C 3.990067 7.230764 7.727471 6.398916 7.376424 26 C 4.707695 8.084725 9.060933 7.371266 8.335129 27 C 6.081495 9.172610 10.102882 8.701566 9.672021 28 C 6.769286 9.493715 9.994006 9.168739 10.147322 29 C 6.299595 8.784976 8.808354 8.415624 9.384824 30 C 4.983984 7.643204 7.597544 7.032093 8.000713 31 C 8.199165 10.752556 11.250060 10.594954 11.573454 32 H 7.348288 6.913427 5.481562 4.582493 3.630790 33 H 7.407089 7.256086 2.722815 4.920359 4.568583 34 H 3.018982 2.587716 4.475008 2.443319 2.843020 35 H 6.279954 2.671053 4.491476 6.024798 6.383388 36 H 3.735307 5.613931 3.060457 3.328287 4.062845 37 H 2.445412 6.676677 8.112292 5.281770 6.153009 38 H 4.433767 8.072335 9.397423 7.233151 8.164639 39 H 6.778373 9.919169 11.115784 9.496814 10.454675 40 H 7.123290 9.275144 8.949872 9.027840 9.979259 41 H 4.916615 7.243119 6.675376 6.577020 7.518385 42 H 5.273360 6.493377 2.225704 3.351813 3.511001 43 H 4.671566 6.974384 3.801274 2.604186 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631978 6.149756 0.000000 10 N 15.705915 14.236568 13.662378 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436851 12 C 1.320452 2.198062 1.340252 7.204703 14.605940 13 C 3.609113 2.433019 1.453472 4.887412 12.313858 14 C 4.484044 2.893497 2.443257 3.775366 11.367905 15 C 4.974071 3.807956 3.319598 3.611060 10.982773 16 C 5.599176 4.308726 4.240186 4.037030 11.148591 17 C 6.198070 5.269861 5.174628 4.841725 11.403604 18 C 6.475138 5.939018 5.545600 5.117080 11.272053 19 C 5.720280 5.425002 4.768232 5.065570 11.466728 20 C 4.817864 4.332879 3.561524 4.532451 11.479172 21 C 5.799714 4.359283 3.772981 2.408598 9.944044 22 C 7.094274 5.403926 5.045812 1.298885 8.870303 23 C 9.187034 7.245258 7.168325 2.302650 7.767994 24 C 9.313550 7.569924 7.251206 1.377489 6.861097 25 C 10.645627 8.982817 8.577718 2.458129 5.386656 26 C 11.820882 10.043167 9.749500 3.742777 4.826613 27 C 13.056425 11.343075 10.980757 4.877947 3.505863 28 C 13.239020 11.693822 11.180679 5.071966 2.591308 29 C 12.209174 10.805580 10.182830 4.218836 3.507076 30 C 10.881574 9.433925 8.844775 2.834655 4.828398 31 C 14.598761 13.098544 12.548479 6.472233 1.157322 32 H 2.149742 2.100067 3.132696 8.594973 16.203913 33 H 2.148074 3.227087 2.129524 7.349031 14.523685 34 H 5.898951 4.286037 4.496365 4.125138 11.235881 35 H 7.515005 7.022010 6.627653 5.553742 11.027634 36 H 6.057247 4.903722 4.051112 2.561356 9.696410 37 H 10.039072 8.014600 8.054807 3.345517 7.736195 38 H 11.859225 9.957875 9.806450 4.102644 5.627230 39 H 13.964180 12.180583 11.887453 5.843177 3.487070 40 H 12.529882 11.279818 10.551526 4.847625 3.489266 41 H 10.106935 8.806843 8.110541 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952368 12.116575 43 H 4.151386 2.776220 2.082902 5.064220 12.354610 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612090 1.516165 0.000000 15 C 4.733866 4.148409 2.692118 1.562800 0.000000 16 C 5.135424 5.062735 3.899768 2.590203 1.481175 17 C 5.873289 5.756839 4.988720 3.820901 2.452508 18 C 6.446926 5.898190 5.303716 4.366319 2.817750 19 C 5.908805 4.980175 4.497921 3.874427 2.430282 20 C 4.962124 3.929152 3.172672 2.669600 1.471204 21 C 5.507348 4.805585 2.594816 1.469419 1.578238 22 C 6.626136 6.180047 3.870022 2.618386 2.688003 23 C 8.501445 8.398475 6.064271 4.790682 4.901799 24 C 8.810889 8.385422 6.021025 4.834206 4.745745 25 C 10.214052 9.657922 7.295285 6.185319 5.980046 26 C 11.294252 10.884063 8.492246 7.339924 7.191224 27 C 12.587412 12.074358 9.688759 8.585267 8.365409 28 C 12.907223 12.178737 9.850793 8.844016 8.517364 29 C 11.982254 11.103915 8.846876 7.919591 7.529605 30 C 10.617994 9.800987 7.521611 6.551886 6.203153 31 C 14.304297 13.514307 11.206617 10.236482 9.873625 32 H 1.080538 3.135850 4.464263 4.895190 5.516721 33 H 3.149723 1.079865 2.881252 4.052963 4.429360 34 H 5.197869 5.478164 4.174150 2.767360 2.220291 35 H 7.509685 6.948073 6.340769 5.367478 3.807618 36 H 5.982679 4.912565 2.752881 2.177942 2.208630 37 H 9.265398 9.315594 7.003101 5.730341 5.880437 38 H 11.218146 11.004189 8.611653 7.405237 7.360585 39 H 13.435036 13.015383 10.612769 9.482982 9.299242 40 H 12.413949 11.378515 9.215778 8.391882 7.930386 41 H 9.946791 8.985448 6.790954 5.916723 5.504270 42 H 4.147587 2.668041 1.085381 2.173689 2.899330 43 H 3.891546 3.182354 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349249 1.330643 0.000000 21 C 2.640149 3.737818 4.070469 3.646717 2.647993 22 C 3.122327 4.173997 4.696526 4.618988 3.883265 23 C 4.786219 5.660618 6.399994 6.679884 6.159910 24 C 4.871956 5.629637 6.067509 6.226510 5.782662 25 C 6.121237 6.705893 6.956769 7.135498 6.839552 26 C 7.173892 7.732680 8.093640 8.394694 8.132289 27 C 8.379959 8.837841 9.065711 9.362248 9.189584 28 C 8.676020 9.047812 9.053163 9.244832 9.144819 29 C 7.835526 8.194379 8.058038 8.123305 8.022588 30 C 6.531789 6.990847 6.951272 6.992657 6.791928 31 C 10.036810 10.337429 10.259349 10.453237 10.421488 32 H 5.687595 6.360054 7.060147 6.670670 5.822038 33 H 5.510831 6.108032 5.998476 4.906501 3.911559 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391351 4.388036 3.711105 2.720455 37 H 5.619650 6.443303 7.270277 7.651877 7.172023 38 H 7.210836 7.831706 8.375002 8.754517 8.441046 39 H 9.229875 9.681159 9.979904 10.342301 10.178095 40 H 8.337665 8.617757 8.304377 8.276610 8.242198 41 H 5.999894 6.446941 6.264161 6.158242 5.942556 42 H 4.300111 5.231666 5.249864 4.237855 2.939466 43 H 4.683445 5.875085 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511397 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339476 7.346274 9.049096 9.481732 10.915905 33 H 5.014359 6.460992 8.788461 8.611995 9.788724 34 H 2.959985 3.087638 4.335752 4.719759 6.058510 35 H 4.902221 5.340563 6.806810 6.389194 7.097596 36 H 1.084787 2.123878 4.473734 3.903869 4.933682 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307096 4.853333 2.725981 2.737202 2.160120 39 H 8.228264 6.870286 5.066915 4.650972 3.402260 40 H 6.929257 6.142959 5.894766 4.629056 3.402271 41 H 4.453723 3.723102 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478418 6.206917 7.348781 43 H 3.054079 4.067474 6.032205 6.075723 7.344299 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929676 13.252101 13.650156 12.783021 11.407895 33 H 11.075735 12.195939 12.177817 11.026685 9.779154 34 H 6.969125 8.247125 8.713381 8.012097 6.689603 35 H 8.171634 9.030388 8.948868 7.984215 7.003352 36 H 6.264246 7.322203 7.297134 6.197565 4.909165 37 H 2.913293 4.249066 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628219 9.735044 9.742236 8.635572 7.371059 43 H 8.468425 9.671508 9.894818 8.958934 7.647845 31 32 33 34 35 31 C 0.000000 32 H 15.061734 0.000000 33 H 13.464774 4.164851 0.000000 34 H 10.104928 5.615486 6.075233 0.000000 35 H 10.069713 8.092441 6.992944 4.187331 0.000000 36 H 8.611034 6.910831 4.891506 3.968932 5.151657 37 H 6.630390 9.733333 9.761090 5.043113 7.621773 38 H 4.579740 11.774683 11.296372 6.846393 8.505933 39 H 2.672691 14.056940 13.177976 9.017503 9.920803 40 H 2.673502 13.263421 11.200755 8.633090 8.174219 41 H 4.595033 10.788733 8.889290 6.303737 6.365082 42 H 11.044037 5.197641 2.576499 4.785607 6.232283 43 H 11.248709 4.794995 3.549553 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628221 2.245094 0.000000 39 H 8.326091 4.696558 2.451927 0.000000 40 H 6.506348 6.336504 4.950084 4.296197 0.000000 41 H 4.089994 4.788004 4.288778 4.949116 2.476871 42 H 2.499594 7.481379 8.878860 10.711922 8.882055 43 H 3.188509 6.905887 8.533037 10.555692 9.373288 41 42 43 41 H 0.000000 42 H 6.532767 0.000000 43 H 6.992888 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193382 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024830361 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2515 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1768 1234. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 2 cycles NFock= 2 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 -0.000001079 0.000000165 -0.000000424 2 9 0.000000590 0.000001951 -0.000000405 3 9 0.000001358 -0.000000228 0.000000514 4 8 -0.000000571 -0.000000106 -0.000000168 5 1 -0.000000541 -0.000000079 -0.000000177 6 7 0.000000678 -0.000000488 0.000000465 7 7 -0.000000091 -0.000000352 0.000000043 8 7 0.000000273 -0.000000638 0.000000339 9 7 -0.000000212 -0.000000203 -0.000000018 10 7 -0.000000295 -0.000000275 -0.000000257 11 6 0.000000148 -0.000000313 0.000000087 12 6 0.000000793 -0.000000691 0.000000494 13 6 0.000000218 -0.000000857 0.000000324 14 6 -0.000000032 -0.000000298 0.000000066 15 6 0.000000493 0.000000144 0.000000161 16 6 0.000000248 0.000000890 -0.000000178 17 6 0.000000686 0.000001278 -0.000000151 18 6 0.000001348 0.000001325 0.000000068 19 6 0.000001499 0.000000564 0.000000334 20 6 0.000001115 0.000000285 0.000000327 21 6 0.000000097 -0.000000234 0.000000096 22 6 -0.000000339 -0.000000113 -0.000000081 23 6 -0.000001196 0.000000190 -0.000000453 24 6 -0.000000707 -0.000000008 -0.000000239 25 6 -0.000000648 -0.000000056 -0.000000204 26 6 -0.000001094 0.000000140 -0.000000474 27 6 -0.000001077 -0.000000088 -0.000000467 28 6 -0.000000459 -0.000000156 -0.000000227 29 6 0.000000088 -0.000000214 -0.000000059 30 6 -0.000000077 -0.000000273 0.000000017 31 6 -0.000000566 0.000000045 0.000000345 32 1 -0.000000061 -0.000000025 -0.000000024 33 1 0.000001162 -0.000000943 0.000000702 34 1 -0.000000191 0.000000912 -0.000000347 35 1 0.000001558 0.000001578 0.000000077 36 1 0.000000400 -0.000000606 0.000000342 37 1 -0.000001607 0.000000330 -0.000000660 38 1 -0.000001542 0.000000271 -0.000000617 39 1 -0.000001428 0.000000199 -0.000000522 40 1 0.000000413 -0.000000397 0.000000304 41 1 0.000000274 -0.000000363 0.000000220 42 1 0.000000577 -0.000001042 0.000000526 43 1 -0.000000201 -0.000001220 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 RMS 0.000000636 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 0.000000045 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= 2.73D-12 DEPred=-8.77D-12 R=-3.11D-01 Trust test=-3.11D-01 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.84060446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65042 0.34958 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 -0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 -0.00000 2.55889 R5 1.85462 0.00000 -0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 -0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 -0.00000 -0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 -0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 -0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D111 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.301075D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704784 5.287721 7.303581 2 9 0 -1.133242 7.890910 3.766112 3 9 0 3.822561 9.715669 3.919570 4 8 0 3.136781 5.682799 4.877097 5 1 0 3.383875 5.429996 3.961550 6 7 0 5.344252 7.383674 0.976049 7 7 0 4.519358 5.987258 2.532675 8 7 0 5.005894 7.108944 3.116852 9 7 0 2.010124 7.549715 8.469476 10 7 0 -0.422570 9.362513 15.450293 11 6 0 4.742480 6.202932 1.250445 12 6 0 5.487703 7.927083 2.170922 13 6 0 4.928921 7.269582 4.559368 14 6 0 3.522455 6.995638 5.054912 15 6 0 2.376002 8.048008 4.911723 16 6 0 1.037588 7.525799 4.551411 17 6 0 0.081557 8.356553 4.102330 18 6 0 0.274763 9.788447 4.207888 19 6 0 1.550851 10.215975 4.186936 20 6 0 2.585928 9.400612 4.372432 21 6 0 3.025124 7.624246 6.286459 22 6 0 2.275295 6.935015 7.356403 23 6 0 1.066968 5.490206 8.883083 24 6 0 1.322284 6.746510 9.352206 25 6 0 0.939915 7.292743 10.667433 26 6 0 0.257090 6.517411 11.611067 27 6 0 -0.095516 7.044569 12.840456 28 6 0 0.233029 8.368263 13.148873 29 6 0 0.915295 9.152604 12.215229 30 6 0 1.262919 8.615101 10.987790 31 6 0 -0.129838 8.918734 14.422304 32 1 0 4.461271 5.483662 0.494711 33 1 0 5.921452 8.890529 2.393952 34 1 0 0.833437 6.470101 4.665973 35 1 0 -0.580756 10.406685 4.473336 36 1 0 3.628594 8.430211 6.690200 37 1 0 0.550485 4.677670 9.371302 38 1 0 -0.004298 5.489178 11.389746 39 1 0 -0.624288 6.436094 13.564810 40 1 0 1.169682 10.178635 12.454687 41 1 0 1.791226 9.216175 10.258726 42 1 0 5.264818 8.271473 4.807239 43 1 0 5.590747 6.540357 5.033396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229213 0.000000 3 F 5.961814 5.283303 0.000000 4 O 2.845088 4.933876 4.201332 0.000000 5 H 3.742827 5.147683 4.308272 0.981423 0.000000 6 N 7.594498 7.071044 4.051921 4.794171 4.071014 7 N 5.583254 6.090743 4.038571 2.738710 1.908284 8 N 5.634081 6.222701 2.973155 2.936994 2.482605 9 N 2.563037 5.667345 5.355177 4.202370 5.167378 10 N 9.354062 11.797913 12.292413 11.747414 12.725758 11 C 6.834154 6.610747 4.506640 4.000177 3.129430 12 C 6.900789 6.810496 3.004915 4.229306 3.723961 13 C 4.674776 6.145334 2.759840 2.414663 2.475608 14 C 3.358186 4.913048 2.962708 1.379822 1.914649 15 C 3.713583 3.694848 2.420329 2.484793 2.961862 16 C 3.609513 2.337200 3.598727 2.812353 3.200842 17 C 4.722351 1.343727 3.984434 4.133233 4.414732 18 C 5.646663 2.403808 3.560238 5.049290 5.359417 19 C 5.833083 3.575944 2.341465 4.851925 5.129948 20 C 5.126784 4.059440 1.354107 3.792131 4.070791 21 C 2.870049 4.869833 3.257625 2.401662 3.216929 22 C 1.744089 5.042029 4.683790 2.908120 3.875443 23 C 1.715412 6.065286 7.077026 4.513219 5.439961 24 C 2.543862 6.208357 6.676887 4.944742 5.919674 25 C 3.990067 7.230768 7.727475 6.398916 7.376424 26 C 4.707695 8.084729 9.060936 7.371265 8.335128 27 C 6.081495 9.172616 10.102886 8.701566 9.672020 28 C 6.769286 9.493722 9.994011 9.168738 10.147322 29 C 6.299595 8.784985 8.808359 8.415624 9.384824 30 C 4.983984 7.643211 7.597549 7.032092 8.000712 31 C 8.199165 10.752565 11.250065 10.594953 11.573454 32 H 7.348287 6.913428 5.481560 4.582493 3.630790 33 H 7.407088 7.256085 2.722813 4.920359 4.568583 34 H 3.018980 2.587717 4.475008 2.443319 2.843020 35 H 6.279949 2.671054 4.491476 6.024798 6.383389 36 H 3.735307 5.613931 3.060460 3.328287 4.062845 37 H 2.445412 6.676676 8.112293 5.281770 6.153008 38 H 4.433767 8.072337 9.397425 7.233150 8.164638 39 H 6.778373 9.919174 11.115788 9.496813 10.454674 40 H 7.123290 9.275154 8.949878 9.027839 9.979258 41 H 4.916615 7.243126 6.675381 6.577020 7.518385 42 H 5.273361 6.493377 2.225705 3.351813 3.511001 43 H 4.671568 6.974384 3.801275 2.604186 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631978 6.149755 0.000000 10 N 15.705915 14.236567 13.662377 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204702 14.605940 13 C 3.609113 2.433019 1.453472 4.887411 12.313856 14 C 4.484043 2.893497 2.443257 3.775366 11.367905 15 C 4.974070 3.807957 3.319598 3.611062 10.982777 16 C 5.599176 4.308727 4.240187 4.037032 11.148597 17 C 6.198071 5.269863 5.174629 4.841727 11.403612 18 C 6.475139 5.939021 5.545601 5.117081 11.272061 19 C 5.720281 5.425003 4.768233 5.065572 11.466734 20 C 4.817863 4.332879 3.561525 4.532453 11.479177 21 C 5.799713 4.359284 3.772981 2.408598 9.944045 22 C 7.094273 5.403926 5.045812 1.298885 8.870303 23 C 9.187033 7.245257 7.168324 2.302650 7.767994 24 C 9.313549 7.569924 7.251205 1.377489 6.861097 25 C 10.645627 8.982816 8.577717 2.458129 5.386656 26 C 11.820881 10.043167 9.749499 3.742777 4.826613 27 C 13.056424 11.343074 10.980756 4.877947 3.505863 28 C 13.239020 11.693821 11.180678 5.071967 2.591308 29 C 12.209174 10.805579 10.182829 4.218836 3.507076 30 C 10.881574 9.433924 8.844774 2.834655 4.828398 31 C 14.598761 13.098544 12.548478 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594973 16.203914 33 H 2.148074 3.227087 2.129524 7.349030 14.523684 34 H 5.898949 4.286037 4.496364 4.125141 11.235887 35 H 7.515006 7.022013 6.627654 5.553743 11.027642 36 H 6.057247 4.903722 4.051113 2.561355 9.696409 37 H 10.039070 8.014599 8.054806 3.345517 7.736195 38 H 11.859223 9.957874 9.806449 4.102644 5.627230 39 H 13.964179 12.180582 11.887452 5.843177 3.487070 40 H 12.529883 11.279818 10.551525 4.847625 3.489266 41 H 10.106935 8.806842 8.110541 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952368 12.116574 43 H 4.151386 2.776220 2.082902 5.064218 12.354606 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612089 1.516165 0.000000 15 C 4.733866 4.148409 2.692118 1.562800 0.000000 16 C 5.135425 5.062735 3.899768 2.590203 1.481175 17 C 5.873290 5.756839 4.988720 3.820901 2.452508 18 C 6.446929 5.898190 5.303716 4.366319 2.817750 19 C 5.908806 4.980175 4.497921 3.874426 2.430282 20 C 4.962125 3.929152 3.172673 2.669600 1.471204 21 C 5.507348 4.805585 2.594816 1.469419 1.578237 22 C 6.626136 6.180047 3.870022 2.618386 2.688003 23 C 8.501444 8.398475 6.064271 4.790682 4.901799 24 C 8.810888 8.385422 6.021024 4.834206 4.745746 25 C 10.214052 9.657922 7.295283 6.185319 5.980048 26 C 11.294252 10.884063 8.492245 7.339923 7.191226 27 C 12.587411 12.074358 9.688757 8.585266 8.365411 28 C 12.907223 12.178737 9.850791 8.844016 8.517367 29 C 11.982254 11.103915 8.846874 7.919591 7.529608 30 C 10.617994 9.800986 7.521609 6.551886 6.203156 31 C 14.304298 13.514306 11.206616 10.236482 9.873629 32 H 1.080538 3.135850 4.464263 4.895190 5.516721 33 H 3.149724 1.079865 2.881252 4.052962 4.429359 34 H 5.197868 5.478163 4.174150 2.767360 2.220291 35 H 7.509688 6.948074 6.340769 5.367477 3.807618 36 H 5.982679 4.912565 2.752881 2.177942 2.208630 37 H 9.265397 9.315593 7.003101 5.730341 5.880437 38 H 11.218145 11.004188 8.611652 7.405236 7.360586 39 H 13.435035 13.015382 10.612767 9.482981 9.299244 40 H 12.413950 11.378515 9.215776 8.391882 7.930390 41 H 9.946792 8.985448 6.790952 5.916723 5.504273 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891546 3.182354 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640149 3.737818 4.070468 3.646716 2.647993 22 C 3.122327 4.173997 4.696525 4.618987 3.883265 23 C 4.786219 5.660617 6.399993 6.679883 6.159910 24 C 4.871958 5.629639 6.067510 6.226511 5.782664 25 C 6.121240 6.705896 6.956772 7.135500 6.839554 26 C 7.173895 7.732683 8.093642 8.394695 8.132292 27 C 8.379963 8.837845 9.065715 9.362251 9.189587 28 C 8.676025 9.047819 9.053169 9.244836 9.144823 29 C 7.835532 8.194385 8.058045 8.123311 8.022592 30 C 6.531794 6.990853 6.951278 6.992662 6.791932 31 C 10.036816 10.337437 10.259356 10.453243 10.421493 32 H 5.687596 6.360056 7.060149 6.670672 5.822039 33 H 5.510830 6.108032 5.998476 4.906500 3.911558 34 H 1.081342 2.107538 3.396083 3.843921 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479324 4.391351 4.388035 3.711104 2.720455 37 H 5.619649 6.443302 7.270275 7.651876 7.172023 38 H 7.210837 7.831707 8.375002 8.754517 8.441047 39 H 9.229879 9.681163 9.979907 10.342304 10.178098 40 H 8.337671 8.617765 8.304385 8.276617 8.242203 41 H 5.999899 6.446947 6.264167 6.158247 5.942560 42 H 4.300111 5.231666 5.249865 4.237855 2.939466 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511397 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339476 7.346274 9.049095 9.481732 10.915905 33 H 5.014358 6.460992 8.788460 8.611995 9.788723 34 H 2.959986 3.087639 4.335753 4.719762 6.058514 35 H 4.902219 5.340561 6.806807 6.389194 7.097599 36 H 1.084787 2.123878 4.473734 3.903869 4.933681 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307096 4.853333 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402271 41 H 4.453723 3.723102 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478418 6.206916 7.348780 43 H 3.054079 4.067473 6.032205 6.075722 7.344297 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252100 13.650156 12.783021 11.407895 33 H 11.075734 12.195938 12.177817 11.026684 9.779153 34 H 6.969128 8.247129 8.713386 8.012103 6.689608 35 H 8.171636 9.030391 8.948874 7.984221 7.003358 36 H 6.264246 7.322203 7.297133 6.197564 4.909164 37 H 2.913292 4.249065 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628218 9.735043 9.742234 8.635570 7.371058 43 H 8.468422 9.671505 9.894814 8.958929 7.647841 31 32 33 34 35 31 C 0.000000 32 H 15.061734 0.000000 33 H 13.464774 4.164851 0.000000 34 H 10.104934 5.615484 6.075232 0.000000 35 H 10.069721 8.092444 6.992944 4.187331 0.000000 36 H 8.611033 6.910831 4.891506 3.968933 5.151656 37 H 6.630390 9.733332 9.761090 5.043113 7.621770 38 H 4.579740 11.774681 11.296371 6.846396 8.505933 39 H 2.672691 14.056939 13.177975 9.017507 9.920806 40 H 2.673503 13.263422 11.200755 8.633096 8.174228 41 H 4.595034 10.788734 8.889290 6.303742 6.365088 42 H 11.044036 5.197641 2.576499 4.785607 6.232283 43 H 11.248704 4.794996 3.549554 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628221 2.245093 0.000000 39 H 8.326090 4.696558 2.451927 0.000000 40 H 6.506347 6.336504 4.950084 4.296198 0.000000 41 H 4.089993 4.788004 4.288778 4.949116 2.476871 42 H 2.499594 7.481379 8.878860 10.711921 8.882053 43 H 3.188509 6.905887 8.533035 10.555689 9.373283 41 42 43 41 H 0.000000 42 H 6.532765 0.000000 43 H 6.992884 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193381 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024127328 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2238 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 107. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2487 1718. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 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 -0.000001037 0.000000136 -0.000000400 2 9 0.000000559 0.000001936 -0.000000389 3 9 0.000001361 -0.000000245 0.000000565 4 8 -0.000000536 -0.000000121 -0.000000190 5 1 -0.000000570 -0.000000094 -0.000000178 6 7 0.000000714 -0.000000476 0.000000381 7 7 -0.000000145 -0.000000335 0.000000070 8 7 0.000000283 -0.000000680 0.000000322 9 7 -0.000000249 -0.000000163 -0.000000060 10 7 -0.000000411 -0.000000129 0.000000019 11 6 0.000000144 -0.000000244 0.000000144 12 6 0.000000805 -0.000000744 0.000000480 13 6 0.000000189 -0.000000849 0.000000329 14 6 -0.000000029 -0.000000291 0.000000119 15 6 0.000000479 0.000000213 0.000000079 16 6 0.000000300 0.000000858 -0.000000151 17 6 0.000000694 0.000001349 -0.000000163 18 6 0.000001330 0.000001232 0.000000103 19 6 0.000001539 0.000000712 0.000000322 20 6 0.000001073 0.000000174 0.000000323 21 6 0.000000119 -0.000000283 0.000000105 22 6 -0.000000337 -0.000000116 -0.000000096 23 6 -0.000001177 0.000000153 -0.000000477 24 6 -0.000000699 -0.000000007 -0.000000236 25 6 -0.000000628 -0.000000045 -0.000000203 26 6 -0.000001102 0.000000106 -0.000000391 27 6 -0.000001014 0.000000152 -0.000000349 28 6 -0.000000507 -0.000000095 -0.000000105 29 6 -0.000000079 -0.000000304 0.000000134 30 6 -0.000000100 -0.000000215 0.000000064 31 6 -0.000000346 -0.000000268 -0.000000329 32 1 -0.000000074 -0.000000011 -0.000000015 33 1 0.000001184 -0.000000951 0.000000710 34 1 -0.000000195 0.000000942 -0.000000343 35 1 0.000001561 0.000001573 0.000000060 36 1 0.000000392 -0.000000615 0.000000328 37 1 -0.000001605 0.000000327 -0.000000660 38 1 -0.000001512 0.000000255 -0.000000613 39 1 -0.000001385 0.000000200 -0.000000565 40 1 0.000000380 -0.000000435 0.000000253 41 1 0.000000263 -0.000000352 0.000000193 42 1 0.000000579 -0.000001038 0.000000518 43 1 -0.000000210 -0.000001212 0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000632 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 0.000000027 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= -2.27D-12 DEPred=-2.30D-12 R= 9.88D-01 Trust test= 9.88D-01 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.47363715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988010D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28107 0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 -0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.101940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704805 5.287710 7.303589 2 9 0 -1.133239 7.890933 3.766136 3 9 0 3.822577 9.715665 3.919582 4 8 0 3.136775 5.682795 4.877091 5 1 0 3.383859 5.429996 3.961540 6 7 0 5.344243 7.383676 0.976041 7 7 0 4.519334 5.987263 2.532661 8 7 0 5.005887 7.108939 3.116844 9 7 0 2.010131 7.549710 8.469476 10 7 0 -0.422606 9.362526 15.450274 11 6 0 4.742456 6.202941 1.250431 12 6 0 5.487706 7.927076 2.170917 13 6 0 4.928924 7.269568 4.559361 14 6 0 3.522459 6.995630 5.054911 15 6 0 2.376011 8.048009 4.911732 16 6 0 1.037592 7.525808 4.551426 17 6 0 0.081564 8.356568 4.102348 18 6 0 0.274780 9.788461 4.207907 19 6 0 1.550870 10.215982 4.186951 20 6 0 2.585943 9.400613 4.372443 21 6 0 3.025138 7.624237 6.286462 22 6 0 2.275307 6.935007 7.356407 23 6 0 1.066985 5.490196 8.883089 24 6 0 1.322293 6.746504 9.352208 25 6 0 0.939916 7.292740 10.667431 26 6 0 0.257119 6.517399 11.611078 27 6 0 -0.095497 7.044561 12.840462 28 6 0 0.233012 8.368268 13.148863 29 6 0 0.915250 9.152618 12.215207 30 6 0 1.262884 8.615111 10.987773 31 6 0 -0.129865 8.918743 14.422289 32 1 0 4.461234 5.483679 0.494694 33 1 0 5.921468 8.890514 2.393951 34 1 0 0.833435 6.470112 4.665989 35 1 0 -0.580735 10.406704 4.473358 36 1 0 3.628614 8.430197 6.690203 37 1 0 0.550503 4.677661 9.371309 38 1 0 -0.004239 5.489155 11.389770 39 1 0 -0.624248 6.436079 13.564827 40 1 0 1.169609 10.178659 12.454652 41 1 0 1.791171 9.216192 10.258699 42 1 0 5.264829 8.271455 4.807236 43 1 0 5.590747 6.540336 5.033380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229230 0.000000 3 F 5.961816 5.283305 0.000000 4 O 2.845087 4.933875 4.201332 0.000000 5 H 3.742827 5.147677 4.308270 0.981423 0.000000 6 N 7.594501 7.071048 4.051922 4.794174 4.071017 7 N 5.583252 6.090731 4.038564 2.738708 1.908283 8 N 5.634079 6.222698 2.973152 2.936994 2.482606 9 N 2.563037 5.667329 5.355172 4.202371 5.167379 10 N 9.354062 11.797867 12.292402 11.747417 12.725760 11 C 6.834156 6.610740 4.506636 4.000178 3.129431 12 C 6.900790 6.810502 3.004918 4.229308 3.723964 13 C 4.674771 6.145333 2.759839 2.414663 2.475609 14 C 3.358185 4.913047 2.962707 1.379822 1.914649 15 C 3.713590 3.694848 2.420329 2.484793 2.961860 16 C 3.609524 2.337200 3.598728 2.812352 3.200838 17 C 4.722366 1.343727 3.984435 4.133231 4.414726 18 C 5.646679 2.403808 3.560238 5.049289 5.359411 19 C 5.833095 3.575945 2.341465 4.851925 5.129944 20 C 5.126791 4.059441 1.354107 3.792131 4.070787 21 C 2.870049 4.869833 3.257623 2.401662 3.216929 22 C 1.744090 5.042026 4.683788 2.908120 3.875443 23 C 1.715412 6.065290 7.077025 4.513219 5.439961 24 C 2.543862 6.208346 6.676883 4.944744 5.919674 25 C 3.990067 7.230746 7.727469 6.398917 7.376425 26 C 4.707695 8.084727 9.060933 7.371266 8.335129 27 C 6.081495 9.172604 10.102882 8.701567 9.672021 28 C 6.769286 9.493685 9.994003 9.168741 10.147323 29 C 6.299595 8.784928 8.808347 8.415627 9.384826 30 C 4.983984 7.643159 7.597537 7.032095 8.000714 31 C 8.199165 10.752523 11.250055 10.594956 11.573455 32 H 7.348289 6.913417 5.481555 4.582493 3.630790 33 H 7.407090 7.256097 2.722823 4.920362 4.568586 34 H 3.018989 2.587716 4.475010 2.443319 2.843019 35 H 6.279968 2.671053 4.491476 6.024798 6.383383 36 H 3.735305 5.613931 3.060457 3.328287 4.062845 37 H 2.445412 6.676682 8.112293 5.281770 6.153009 38 H 4.433767 8.072359 9.397427 7.233150 8.164638 39 H 6.778373 9.919174 11.115786 9.496814 10.454675 40 H 7.123290 9.275080 8.949862 9.027843 9.979261 41 H 4.916615 7.243056 6.675365 6.577024 7.518387 42 H 5.273356 6.493378 2.225705 3.351813 3.511002 43 H 4.671558 6.974382 3.801274 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631977 6.149757 0.000000 10 N 15.705917 14.236569 13.662383 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204705 14.605945 13 C 3.609113 2.433019 1.453472 4.887416 12.313867 14 C 4.484045 2.893495 2.443257 3.775367 11.367906 15 C 4.974073 3.807950 3.319597 3.611055 10.982763 16 C 5.599181 4.308719 4.240186 4.037019 11.148570 17 C 6.198073 5.269851 5.174626 4.841714 11.403576 18 C 6.475138 5.939006 5.545596 5.117071 11.272026 19 C 5.720278 5.424990 4.768227 5.065566 11.466711 20 C 4.817863 4.332870 3.561521 4.532447 11.479162 21 C 5.799715 4.359281 3.772980 2.408598 9.944045 22 C 7.094275 5.403924 5.045811 1.298885 8.870303 23 C 9.187035 7.245256 7.168324 2.302650 7.767994 24 C 9.313552 7.569923 7.251206 1.377489 6.861097 25 C 10.645629 8.982816 8.577720 2.458129 5.386656 26 C 11.820883 10.043166 9.749499 3.742777 4.826613 27 C 13.056426 11.343073 10.980757 4.877947 3.505863 28 C 13.239022 11.693822 11.180682 5.071967 2.591308 29 C 12.209176 10.805581 10.182836 4.218836 3.507076 30 C 10.881576 9.433926 8.844781 2.834656 4.828398 31 C 14.598763 13.098545 12.548483 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203910 33 H 2.148074 3.227087 2.129524 7.349035 14.523692 34 H 5.898958 4.286034 4.496366 4.125125 11.235857 35 H 7.515004 7.021998 6.627649 5.553734 11.027602 36 H 6.057247 4.903719 4.051111 2.561359 9.696415 37 H 10.039073 8.014598 8.054806 3.345516 7.736195 38 H 11.859226 9.957872 9.806446 4.102644 5.627230 39 H 13.964181 12.180581 11.887452 5.843177 3.487070 40 H 12.529884 11.279821 10.551534 4.847626 3.489266 41 H 10.106937 8.806845 8.110550 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952371 12.116584 43 H 4.151384 2.776223 2.082903 5.064228 12.354628 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612092 1.516165 0.000000 15 C 4.733863 4.148413 2.692118 1.562800 0.000000 16 C 5.135422 5.062741 3.899768 2.590203 1.481175 17 C 5.873283 5.756844 4.988720 3.820901 2.452508 18 C 6.446918 5.898193 5.303715 4.366318 2.817750 19 C 5.908796 4.980177 4.497921 3.874427 2.430283 20 C 4.962118 3.929155 3.172672 2.669600 1.471204 21 C 5.507347 4.805587 2.594816 1.469419 1.578237 22 C 6.626136 6.180049 3.870023 2.618386 2.688001 23 C 8.501445 8.398477 6.064269 4.790682 4.901799 24 C 8.810889 8.385425 6.021027 4.834206 4.745742 25 C 10.214052 9.657925 7.295289 6.185320 5.980040 26 C 11.294252 10.884065 8.492245 7.339923 7.191225 27 C 12.587412 12.074360 9.688760 8.585267 8.365407 28 C 12.907222 12.178742 9.850800 8.844017 8.517355 29 C 11.982253 11.103921 8.846888 7.919594 7.529591 30 C 10.617994 9.800992 7.521623 6.551888 6.203139 31 C 14.304297 13.514311 11.206626 10.236483 9.873616 32 H 1.080538 3.135850 4.464263 4.895189 5.516717 33 H 3.149724 1.079865 2.881251 4.052967 4.429368 34 H 5.197871 5.478172 4.174150 2.767360 2.220290 35 H 7.509676 6.948076 6.340769 5.367478 3.807618 36 H 5.982677 4.912565 2.752881 2.177942 2.208630 37 H 9.265398 9.315595 7.003099 5.730340 5.880439 38 H 11.218146 11.004189 8.611647 7.405235 7.360592 39 H 13.435036 13.015384 10.612767 9.482981 9.299243 40 H 12.413949 11.378523 9.215795 8.391885 7.930367 41 H 9.946791 8.985455 6.790971 5.916727 5.504248 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891547 3.182351 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726700 2.349249 1.330643 0.000000 21 C 2.640147 3.737818 4.070470 3.646719 2.647994 22 C 3.122324 4.173996 4.696527 4.618989 3.883265 23 C 4.786219 5.660621 6.400000 6.679889 6.159912 24 C 4.871948 5.629630 6.067505 6.226509 5.782660 25 C 6.121224 6.705879 6.956758 7.135492 6.839547 26 C 7.173891 7.732683 8.093645 8.394699 8.132292 27 C 8.379953 8.837836 9.065710 9.362249 9.189584 28 C 8.676002 9.047789 9.053142 9.244818 9.144810 29 C 7.835498 8.194340 8.057999 8.123279 8.022572 30 C 6.531761 6.990810 6.951236 6.992632 6.791913 31 C 10.036790 10.337403 10.259324 10.453222 10.421478 32 H 5.687591 6.360045 7.060134 6.670657 5.822029 33 H 5.510841 6.108043 5.998486 4.906510 3.911567 34 H 1.081342 2.107538 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391352 4.388038 3.711108 2.720456 37 H 5.619651 6.443308 7.270284 7.651883 7.172026 38 H 7.210848 7.831726 8.375025 8.754534 8.441056 39 H 9.229876 9.681164 9.979913 10.342309 10.178099 40 H 8.337627 8.617704 8.304323 8.276572 8.242175 41 H 5.999854 6.446888 6.264105 6.158202 5.942531 42 H 4.300112 5.231667 5.249866 4.237857 2.939468 43 H 4.683445 5.875084 6.284205 5.526972 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623452 5.703780 4.229335 32 H 6.339474 7.346273 9.049096 9.481731 10.915904 33 H 5.014362 6.460995 8.788463 8.611999 9.788729 34 H 2.959983 3.087632 4.335748 4.719748 6.058495 35 H 4.902222 5.340564 6.806817 6.389190 7.097584 36 H 1.084787 2.123878 4.473734 3.903871 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725981 2.737202 2.160120 39 H 8.228264 6.870286 5.066915 4.650972 3.402260 40 H 6.929259 6.142959 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478416 6.206918 7.348785 43 H 3.054080 4.067475 6.032203 6.075728 7.344308 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252099 13.650153 12.783017 11.407892 33 H 11.075737 12.195942 12.177824 11.026694 9.779162 34 H 6.969120 8.247116 8.713360 8.012067 6.689573 35 H 8.171642 9.030387 8.948843 7.984167 7.003309 36 H 6.264246 7.322204 7.297139 6.197572 4.909172 37 H 2.913293 4.249065 5.290679 5.314700 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628218 9.735045 9.742243 8.635585 7.371072 43 H 8.468425 9.671512 9.894833 8.958957 7.647867 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464781 4.164852 0.000000 34 H 10.104905 5.615486 6.075244 0.000000 35 H 10.069684 8.092427 6.992954 4.187330 0.000000 36 H 8.611039 6.910829 4.891508 3.968930 5.151660 37 H 6.630390 9.733333 9.761092 5.043111 7.621782 38 H 4.579740 11.774683 11.296371 6.846401 8.505962 39 H 2.672691 14.056939 13.177978 9.017500 9.920814 40 H 2.673503 13.263416 11.200767 8.633053 8.174152 41 H 4.595034 10.788729 8.889301 6.303698 6.365016 42 H 11.044046 5.197641 2.576500 4.785608 6.232285 43 H 11.248725 4.794997 3.549549 4.771994 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628218 2.245094 0.000000 39 H 8.326091 4.696558 2.451927 0.000000 40 H 6.506358 6.336503 4.950084 4.296197 0.000000 41 H 4.090006 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481376 8.878853 10.711920 8.882073 43 H 3.188511 6.905885 8.533026 10.555690 9.373320 41 42 43 41 H 0.000000 42 H 6.532785 0.000000 43 H 6.992920 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193389 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028156848 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3301 2695. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2277 1516. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001054 0.000000197 -0.000000453 2 9 0.000000430 0.000001883 -0.000000424 3 9 0.000001350 -0.000000284 0.000000519 4 8 -0.000000629 -0.000000043 -0.000000051 5 1 -0.000000514 -0.000000099 -0.000000223 6 7 0.000000648 -0.000000553 0.000000396 7 7 -0.000000125 -0.000000470 0.000000056 8 7 0.000000386 -0.000000684 0.000000360 9 7 -0.000000191 -0.000000203 0.000000015 10 7 -0.000000315 -0.000000257 -0.000000211 11 6 0.000000216 -0.000000141 0.000000073 12 6 0.000000751 -0.000000656 0.000000422 13 6 0.000000051 -0.000000836 0.000000384 14 6 0.000000040 -0.000000246 0.000000088 15 6 0.000000362 0.000000007 0.000000101 16 6 0.000000264 0.000000845 -0.000000197 17 6 0.000000980 0.000001469 -0.000000083 18 6 0.000001229 0.000001171 0.000000061 19 6 0.000001258 0.000000897 0.000000324 20 6 0.000001397 0.000000081 0.000000422 21 6 0.000000058 -0.000000306 0.000000125 22 6 -0.000000335 -0.000000140 -0.000000115 23 6 -0.000001203 0.000000170 -0.000000441 24 6 -0.000000691 0.000000049 -0.000000252 25 6 -0.000000641 -0.000000043 -0.000000223 26 6 -0.000001108 0.000000119 -0.000000432 27 6 -0.000001051 0.000000062 -0.000000425 28 6 -0.000000488 -0.000000106 -0.000000141 29 6 0.000000004 -0.000000290 0.000000072 30 6 -0.000000084 -0.000000243 0.000000028 31 6 -0.000000474 -0.000000066 0.000000072 32 1 -0.000000046 -0.000000010 0.000000009 33 1 0.000001177 -0.000000947 0.000000697 34 1 -0.000000173 0.000000976 -0.000000373 35 1 0.000001616 0.000001559 0.000000049 36 1 0.000000390 -0.000000600 0.000000316 37 1 -0.000001610 0.000000305 -0.000000662 38 1 -0.000001550 0.000000257 -0.000000627 39 1 -0.000001426 0.000000194 -0.000000552 40 1 0.000000426 -0.000000420 0.000000282 41 1 0.000000289 -0.000000361 0.000000217 42 1 0.000000589 -0.000001023 0.000000503 43 1 -0.000000201 -0.000001212 0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000053 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= -5.46D-12 DEPred=-7.10D-12 R= 7.68D-01 Trust test= 7.68D-01 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.70804818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988009D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 -0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 -0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 -0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 -0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 -0.00000 0.00000 0.00000 0.00000 2.28106 A8 1.95535 0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 -0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A26 2.03505 0.00000 0.00000 0.00000 0.00000 2.03506 A27 2.15078 -0.00000 0.00000 0.00000 0.00000 2.15078 A28 1.94326 -0.00000 0.00000 -0.00000 -0.00000 1.94326 A29 2.08160 0.00000 0.00000 0.00000 0.00000 2.08161 A30 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A31 2.10157 0.00000 0.00000 -0.00000 -0.00000 2.10157 A32 2.08177 -0.00000 0.00000 0.00000 0.00000 2.08177 A33 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A34 2.10896 -0.00000 0.00000 -0.00000 -0.00000 2.10896 A35 2.07294 -0.00000 0.00000 -0.00000 -0.00000 2.07294 A36 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A37 2.02556 -0.00000 0.00000 -0.00000 -0.00000 2.02556 A38 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 A39 2.17560 -0.00000 0.00000 -0.00000 -0.00000 2.17560 A40 2.14205 -0.00000 0.00000 -0.00000 -0.00000 2.14205 A41 2.05648 0.00000 0.00000 -0.00000 -0.00000 2.05648 A42 2.11906 0.00000 0.00000 0.00000 0.00000 2.11906 A43 2.09840 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.10098 A63 2.07323 0.00000 0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A65 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A66 2.09291 -0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A68 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 0.00000 0.00000 -0.00000 -0.00000 2.09607 A70 2.09108 0.00000 0.00000 -0.00000 -0.00000 2.09108 A71 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A74 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A75 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A76 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 A77 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.01023 0.00000 0.00000 0.00000 0.00000 0.01023 D2 3.12739 0.00000 0.00000 0.00001 0.00001 3.12739 D3 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D4 3.13822 -0.00000 0.00000 0.00001 0.00001 3.13823 D5 -0.81040 0.00000 0.00000 0.00001 0.00001 -0.81039 D6 1.74227 0.00000 0.00000 0.00001 0.00001 1.74227 D7 2.96361 0.00000 0.00000 0.00001 0.00001 2.96362 D8 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D9 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D10 0.00822 -0.00000 0.00000 0.00000 0.00000 0.00822 D11 -3.12906 -0.00000 0.00000 -0.00000 -0.00000 -3.12906 D12 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D13 3.12705 0.00000 0.00000 -0.00001 -0.00001 3.12704 D14 0.00509 -0.00000 0.00000 -0.00000 -0.00000 0.00509 D15 -3.13706 -0.00000 0.00000 -0.00000 -0.00000 -3.13706 D16 -0.00572 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D17 3.13175 -0.00000 0.00000 0.00000 0.00000 3.13175 D18 -3.13027 -0.00000 0.00000 0.00001 0.00001 -3.13026 D19 0.00721 -0.00000 0.00000 0.00001 0.00001 0.00721 D20 -0.87585 -0.00000 0.00000 -0.00001 -0.00001 -0.87586 D21 -3.03019 -0.00000 0.00000 -0.00001 -0.00001 -3.03020 D22 1.18214 -0.00000 0.00000 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0.00000 -0.00001 -0.00001 -2.56499 D41 2.45232 0.00000 0.00000 -0.00000 -0.00000 2.45231 D42 -0.07057 0.00000 0.00000 -0.00001 -0.00001 -0.07057 D43 0.09847 -0.00000 0.00000 0.00000 0.00000 0.09847 D44 2.66864 -0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35732 -0.00000 0.00000 0.00000 0.00000 -2.35732 D46 0.21285 -0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86659 0.00000 0.00000 -0.00001 -0.00001 -2.86660 D48 0.28901 0.00000 0.00000 -0.00001 -0.00001 0.28900 D49 -0.27285 -0.00000 0.00000 -0.00000 -0.00000 -0.27285 D50 2.88276 -0.00000 0.00000 -0.00001 -0.00001 2.88275 D51 2.30173 -0.00000 0.00000 -0.00001 -0.00001 2.30172 D52 -0.82586 -0.00000 0.00000 -0.00001 -0.00001 -0.82587 D53 0.05896 0.00000 0.00000 0.00001 0.00001 0.05897 D54 3.05693 0.00000 0.00000 0.00001 0.00001 3.05694 D55 -2.49214 0.00000 0.00000 0.00001 0.00001 -2.49214 D56 0.50583 -0.00000 0.00000 0.00001 0.00001 0.50583 D57 1.22438 -0.00000 0.00000 0.00001 0.00001 1.22439 D58 -2.06083 -0.00000 0.00000 0.00001 0.00001 -2.06083 D59 -0.20589 -0.00000 0.00000 0.00000 0.00000 -0.20589 D60 -2.56108 -0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 -0.00000 0.00000 -0.00000 -0.00000 2.31623 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13520 -0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02055 0.00000 0.00000 0.00000 0.00000 -0.02054 D66 2.92548 -0.00000 0.00000 0.00000 0.00000 2.92548 D67 -2.83982 -0.00000 0.00000 0.00000 0.00000 -2.83982 D68 0.48938 0.00000 0.00000 0.00000 0.00000 0.48938 D69 0.49329 0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46068 0.00000 0.00000 -0.00000 -0.00000 -2.46069 D71 -0.26551 0.00000 0.00000 0.00000 0.00000 -0.26550 D72 2.67514 0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74838 -0.00000 0.00000 -0.00001 -0.00001 2.74838 D74 -0.24435 -0.00000 0.00000 -0.00000 -0.00000 -0.24435 D75 -0.10658 -0.00000 0.00000 -0.00003 -0.00003 -0.10661 D76 3.00917 -0.00000 0.00000 -0.00003 -0.00003 3.00915 D77 1.22915 -0.00000 0.00000 -0.00003 -0.00003 1.22912 D78 -1.93828 -0.00000 0.00000 -0.00003 -0.00003 -1.93831 D79 -2.70129 -0.00000 0.00000 -0.00003 -0.00003 -2.70132 D80 0.41446 -0.00000 0.00000 -0.00003 -0.00003 0.41444 D81 0.00641 0.00000 0.00000 -0.00000 -0.00000 0.00641 D82 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D83 -3.14138 -0.00000 0.00000 -0.00001 -0.00001 -3.14139 D84 -0.00012 -0.00000 0.00000 -0.00001 -0.00001 -0.00013 D85 -3.12576 -0.00000 0.00000 -0.00008 -0.00008 -3.12584 D86 0.01589 -0.00000 0.00000 -0.00008 -0.00008 0.01581 D87 0.01618 -0.00000 0.00000 -0.00008 -0.00008 0.01609 D88 -3.12536 -0.00000 0.00000 -0.00008 -0.00008 -3.12545 D89 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D90 0.00182 -0.00000 0.00000 -0.00001 -0.00001 0.00181 D91 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 0.00000 -0.00001 -0.00001 -3.13984 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D99 3.13994 -0.00000 0.00000 0.00001 0.00001 3.13995 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00103 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.897222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704781 5.287726 7.303580 2 9 0 -1.133247 7.890873 3.766099 3 9 0 3.822539 9.715676 3.919565 4 8 0 3.136793 5.682802 4.877103 5 1 0 3.383895 5.429995 3.961559 6 7 0 5.344252 7.383681 0.976051 7 7 0 4.519380 5.987259 2.532684 8 7 0 5.005899 7.108955 3.116856 9 7 0 2.010123 7.549719 8.469476 10 7 0 -0.422547 9.362509 15.450302 11 6 0 4.742499 6.202931 1.250453 12 6 0 5.487695 7.927097 2.170923 13 6 0 4.928921 7.269600 4.559371 14 6 0 3.522456 6.995644 5.054914 15 6 0 2.375993 8.048003 4.911717 16 6 0 1.037585 7.525781 4.551402 17 6 0 0.081548 8.356527 4.102319 18 6 0 0.274741 9.788423 4.207877 19 6 0 1.550825 10.215963 4.186928 20 6 0 2.585909 9.400608 4.372425 21 6 0 3.025116 7.624252 6.286456 22 6 0 2.275292 6.935019 7.356402 23 6 0 1.066966 5.490209 8.883083 24 6 0 1.322282 6.746514 9.352206 25 6 0 0.939916 7.292745 10.667434 26 6 0 0.257035 6.517434 11.611044 27 6 0 -0.095566 7.044591 12.840435 28 6 0 0.233042 8.368263 13.148878 29 6 0 0.915362 9.152584 12.215259 30 6 0 1.262980 8.615082 10.987817 31 6 0 -0.129819 8.918732 14.422311 32 1 0 4.461301 5.483653 0.494723 33 1 0 5.921429 8.890551 2.393948 34 1 0 0.833444 6.470081 4.665963 35 1 0 -0.580785 10.406652 4.473322 36 1 0 3.628577 8.430225 6.690195 37 1 0 0.550487 4.677672 9.371303 38 1 0 -0.004406 5.489219 11.389700 39 1 0 -0.624383 6.436132 13.564770 40 1 0 1.169798 10.178598 12.454737 41 1 0 1.791330 9.216142 10.258771 42 1 0 5.264807 8.271495 4.807237 43 1 0 5.590752 6.540385 5.033404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229201 0.000000 3 F 5.961811 5.283302 0.000000 4 O 2.845089 4.933878 4.201333 0.000000 5 H 3.742829 5.147688 4.308275 0.981423 0.000000 6 N 7.594497 7.071039 4.051923 4.794170 4.071013 7 N 5.583257 6.090751 4.038579 2.738712 1.908286 8 N 5.634085 6.222703 2.973159 2.936995 2.482605 9 N 2.563037 5.667355 5.355176 4.202369 5.167377 10 N 9.354062 11.797941 12.292411 11.747412 12.725757 11 C 6.834155 6.610749 4.506647 4.000177 3.129430 12 C 6.900789 6.810490 3.004914 4.229304 3.723959 13 C 4.674781 6.145334 2.759840 2.414664 2.475607 14 C 3.358188 4.913049 2.962708 1.379822 1.914649 15 C 3.713579 3.694847 2.420329 2.484792 2.961863 16 C 3.609505 2.337200 3.598726 2.812353 3.200844 17 C 4.722340 1.343728 3.984432 4.133234 4.414736 18 C 5.646651 2.403808 3.560237 5.049290 5.359422 19 C 5.833074 3.575945 2.341465 4.851926 5.129954 20 C 5.126778 4.059440 1.354107 3.792131 4.070794 21 C 2.870049 4.869833 3.257623 2.401661 3.216929 22 C 1.744089 5.042030 4.683789 2.908119 3.875443 23 C 1.715412 6.065282 7.077023 4.513220 5.439961 24 C 2.543862 6.208363 6.676884 4.944742 5.919674 25 C 3.990067 7.230780 7.727473 6.398915 7.376423 26 C 4.707695 8.084700 9.060928 7.371267 8.335130 27 C 6.081495 9.172597 10.102878 8.701567 9.672021 28 C 6.769286 9.493745 9.994010 9.168737 10.147321 29 C 6.299595 8.785045 8.808364 8.415620 9.384821 30 C 4.983984 7.643271 7.597554 7.032088 8.000710 31 C 8.199165 10.752591 11.250063 10.594951 11.573453 32 H 7.348287 6.913434 5.481568 4.582493 3.630790 33 H 7.407088 7.256074 2.722807 4.920356 4.568581 34 H 3.018976 2.587717 4.475006 2.443319 2.843020 35 H 6.279935 2.671053 4.491476 6.024798 6.383393 36 H 3.735309 5.613929 3.060456 3.328286 4.062844 37 H 2.445412 6.676671 8.112290 5.281770 6.153009 38 H 4.433768 8.072268 9.397412 7.233154 8.164641 39 H 6.778373 9.919131 11.115777 9.496815 10.454676 40 H 7.123290 9.275243 8.949887 9.027834 9.979255 41 H 4.916614 7.243223 6.675393 6.577014 7.518381 42 H 5.273366 6.493376 2.225703 3.351814 3.511000 43 H 4.671576 6.974385 3.801275 2.604188 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203377 6.631979 6.149755 0.000000 10 N 15.705912 14.236566 13.662373 7.611572 0.000000 11 C 1.353356 1.319247 2.091344 7.835433 15.436851 12 C 1.320452 2.198062 1.340252 7.204699 14.605933 13 C 3.609113 2.433019 1.453472 4.887408 12.313848 14 C 4.484041 2.893500 2.443258 3.775365 11.367902 15 C 4.974067 3.807961 3.319599 3.611066 10.982784 16 C 5.599169 4.308732 4.240187 4.037042 11.148614 17 C 6.198066 5.269871 5.174631 4.841735 11.403633 18 C 6.475138 5.939030 5.545605 5.117086 11.272078 19 C 5.720283 5.425015 4.768238 5.065573 11.466743 20 C 4.817863 4.332888 3.561528 4.532454 11.479182 21 C 5.799712 4.359286 3.772982 2.408597 9.944043 22 C 7.094272 5.403928 5.045812 1.298885 8.870302 23 C 9.187032 7.245260 7.168326 2.302650 7.767994 24 C 9.313548 7.569926 7.251205 1.377489 6.861097 25 C 10.645625 8.982817 8.577716 2.458129 5.386656 26 C 11.820880 10.043171 9.749504 3.742777 4.826613 27 C 13.056423 11.343077 10.980759 4.877947 3.505863 28 C 13.239017 11.693821 11.180675 5.071966 2.591308 29 C 12.209171 10.805576 10.182821 4.218835 3.507075 30 C 10.881570 9.433921 8.844766 2.834654 4.828398 31 C 14.598758 13.098543 12.548474 6.472233 1.157322 32 H 2.149741 2.100067 3.132695 8.594975 16.203915 33 H 2.148073 3.227087 2.129525 7.349026 14.523676 34 H 5.898940 4.286038 4.496362 4.125154 11.235908 35 H 7.515006 7.022022 6.627658 5.553748 11.027664 36 H 6.057246 4.903724 4.051114 2.561352 9.696403 37 H 10.039069 8.014602 8.054808 3.345517 7.736196 38 H 11.859224 9.957882 9.806459 4.102645 5.627230 39 H 13.964178 12.180587 11.887458 5.843177 3.487070 40 H 12.529878 11.279812 10.551512 4.847624 3.489266 41 H 10.106931 8.806836 8.110526 2.454876 5.645766 42 H 3.933511 3.308623 2.067830 4.952365 12.116565 43 H 4.151388 2.776218 2.082902 5.064212 12.354591 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612087 1.516165 0.000000 15 C 4.733867 4.148404 2.692117 1.562800 0.000000 16 C 5.135424 5.062728 3.899767 2.590204 1.481175 17 C 5.873293 5.756833 4.988720 3.820901 2.452507 18 C 6.446935 5.898187 5.303716 4.366319 2.817749 19 C 5.908815 4.980174 4.497922 3.874427 2.430282 20 C 4.962130 3.929149 3.172673 2.669600 1.471204 21 C 5.507348 4.805583 2.594816 1.469419 1.578238 22 C 6.626136 6.180045 3.870022 2.618386 2.688004 23 C 8.501444 8.398474 6.064273 4.790684 4.901797 24 C 8.810889 8.385420 6.021023 4.834206 4.745748 25 C 10.214052 9.657919 7.295280 6.185318 5.980051 26 C 11.294252 10.884064 8.492252 7.339925 7.191217 27 C 12.587412 12.074357 9.688762 8.585267 8.365406 28 C 12.907222 12.178732 9.850785 8.844014 8.517373 29 C 11.982253 11.103906 8.846857 7.919588 7.529626 30 C 10.617994 9.800978 7.521593 6.551882 6.203174 31 C 14.304297 13.514301 11.206608 10.236480 9.873635 32 H 1.080538 3.135850 4.464263 4.895190 5.516723 33 H 3.149723 1.079865 2.881252 4.052959 4.429352 34 H 5.197863 5.478154 4.174149 2.767361 2.220291 35 H 7.509694 6.948070 6.340769 5.367477 3.807618 36 H 5.982680 4.912564 2.752881 2.177942 2.208630 37 H 9.265397 9.315592 7.003103 5.730342 5.880435 38 H 11.218147 11.004194 8.611670 7.405241 7.360567 39 H 13.435036 13.015384 10.612778 9.482984 9.299232 40 H 12.413948 11.378503 9.215751 8.391876 7.930416 41 H 9.946790 8.985435 6.790925 5.916717 5.504305 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891546 3.182357 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438097 2.726699 2.349249 1.330643 0.000000 21 C 2.640150 3.737817 4.070466 3.646714 2.647992 22 C 3.122330 4.173997 4.696523 4.618985 3.883263 23 C 4.786217 5.660612 6.399985 6.679876 6.159906 24 C 4.871963 5.629642 6.067509 6.226508 5.782662 25 C 6.121249 6.705905 6.956776 7.135501 6.839555 26 C 7.173881 7.732658 8.093612 8.394671 8.132278 27 C 8.379955 8.837828 9.065693 9.362232 9.189576 28 C 8.676040 9.047835 9.053181 9.244842 9.144826 29 C 7.835568 8.194434 8.058092 8.123342 8.022610 30 C 6.531831 6.990903 6.951326 6.992694 6.791951 31 C 10.036832 10.337456 10.259371 10.453251 10.421496 32 H 5.687597 6.360062 7.060159 6.670683 5.822046 33 H 5.510820 6.108021 5.998466 4.906493 3.911551 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479324 4.391349 4.388031 3.711100 2.720452 37 H 5.619648 6.443297 7.270267 7.651869 7.172018 38 H 7.210801 7.831652 8.374942 8.754472 8.441021 39 H 9.229858 9.681128 9.979866 10.342271 10.178079 40 H 8.337723 8.617837 8.304460 8.276669 8.242232 41 H 5.999959 6.447030 6.264253 6.158309 5.942596 42 H 4.300110 5.231664 5.249863 4.237854 2.939465 43 H 4.683446 5.875085 6.284204 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615091 2.219683 1.365124 0.000000 25 C 4.863221 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445943 6.306960 5.213025 4.269805 2.795349 29 C 6.475921 5.511396 4.953722 3.761892 2.419786 30 C 5.117584 4.127295 3.772686 2.484007 1.398425 31 C 8.821646 7.723130 6.623452 5.703780 4.229335 32 H 6.339477 7.346274 9.049096 9.481733 10.915906 33 H 5.014355 6.460989 8.788459 8.611991 9.788719 34 H 2.959989 3.087646 4.335756 4.719772 6.058528 35 H 4.902217 5.340559 6.806797 6.389193 7.097603 36 H 1.084787 2.123877 4.473735 3.903867 4.933678 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307097 4.853334 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929255 6.142959 5.894767 4.629056 3.402271 41 H 4.453721 3.723101 4.037300 2.672252 2.142747 42 H 2.761019 4.149893 6.478421 6.206916 7.348778 43 H 3.054078 4.067473 6.032208 6.075720 7.344291 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252100 13.650158 12.783024 11.407898 33 H 11.075735 12.195937 12.177810 11.026673 9.779142 34 H 6.969120 8.247127 8.713405 8.012141 6.689647 35 H 8.171599 9.030364 8.948890 7.984280 7.003417 36 H 6.264249 7.322204 7.297128 6.197553 4.909152 37 H 2.913293 4.249066 5.290681 5.314702 4.315549 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628227 9.735048 9.742228 8.635553 7.371040 43 H 8.468436 9.671513 9.894802 8.958900 7.647811 31 32 33 34 35 31 C 0.000000 32 H 15.061735 0.000000 33 H 13.464766 4.164851 0.000000 34 H 10.104954 5.615481 6.075221 0.000000 35 H 10.069740 8.092453 6.992935 4.187332 0.000000 36 H 8.611028 6.910832 4.891504 3.968935 5.151652 37 H 6.630391 9.733332 9.761088 5.043117 7.621759 38 H 4.579740 11.774680 11.296377 6.846366 8.505860 39 H 2.672691 14.056939 13.177977 9.017493 9.920754 40 H 2.673502 13.263425 11.200738 8.633147 8.174322 41 H 4.595033 10.788738 8.889273 6.303800 6.365192 42 H 11.044028 5.197641 2.576499 4.785606 6.232282 43 H 11.248691 4.794995 3.549557 4.771995 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628230 2.245093 0.000000 39 H 8.326095 4.696559 2.451927 0.000000 40 H 6.506331 6.336505 4.950084 4.296197 0.000000 41 H 4.089973 4.788005 4.288778 4.949116 2.476871 42 H 2.499595 7.481382 8.878878 10.711932 8.882027 43 H 3.188508 6.905891 8.533067 10.555708 9.373239 41 42 43 41 H 0.000000 42 H 6.532735 0.000000 43 H 6.992835 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193377 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8022441713 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000034 -0.000033 0.000021 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2470 2418. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2235 2143. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 5 cycles NFock= 5 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 -0.000001062 0.000000144 -0.000000392 2 9 0.000000760 0.000002030 -0.000000380 3 9 0.000001399 -0.000000110 0.000000539 4 8 -0.000000445 -0.000000167 -0.000000311 5 1 -0.000000602 -0.000000100 -0.000000187 6 7 0.000000718 -0.000000457 0.000000594 7 7 -0.000000109 -0.000000247 -0.000000020 8 7 0.000000074 -0.000000571 0.000000450 9 7 -0.000000285 -0.000000158 -0.000000179 10 7 -0.000000372 -0.000000165 -0.000000028 11 6 0.000000101 -0.000000433 0.000000108 12 6 0.000000908 -0.000000752 0.000000390 13 6 0.000000423 -0.000000898 0.000000327 14 6 -0.000000184 -0.000000321 0.000000115 15 6 0.000000630 0.000000194 0.000000204 16 6 0.000000246 0.000000962 -0.000000131 17 6 0.000000403 0.000001087 -0.000000232 18 6 0.000001452 0.000001445 0.000000136 19 6 0.000001721 0.000000314 0.000000326 20 6 0.000000802 0.000000427 0.000000200 21 6 0.000000194 -0.000000169 -0.000000007 22 6 -0.000000311 -0.000000078 -0.000000036 23 6 -0.000001171 0.000000142 -0.000000493 24 6 -0.000000730 -0.000000081 -0.000000166 25 6 -0.000000628 -0.000000087 -0.000000202 26 6 -0.000001116 0.000000121 -0.000000420 27 6 -0.000001003 0.000000049 -0.000000379 28 6 -0.000000493 -0.000000112 -0.000000104 29 6 -0.000000031 -0.000000287 0.000000013 30 6 -0.000000079 -0.000000187 0.000000072 31 6 -0.000000433 -0.000000179 -0.000000131 32 1 -0.000000097 -0.000000036 -0.000000043 33 1 0.000001152 -0.000000927 0.000000739 34 1 -0.000000218 0.000000888 -0.000000305 35 1 0.000001515 0.000001582 0.000000073 36 1 0.000000393 -0.000000622 0.000000381 37 1 -0.000001611 0.000000359 -0.000000636 38 1 -0.000001499 0.000000263 -0.000000613 39 1 -0.000001379 0.000000194 -0.000000540 40 1 0.000000369 -0.000000409 0.000000264 41 1 0.000000240 -0.000000360 0.000000180 42 1 0.000000562 -0.000001070 0.000000540 43 1 -0.000000204 -0.000001219 0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000638 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 0.000000064 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 DE= -1.82D-12 DEPred=-3.90D-11 R= 4.67D-02 Trust test= 4.67D-02 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06576 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-4.57677428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58538 0.41462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 -0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 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3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 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 0.000025 0.000004 NO Predicted change in Energy=-1.718292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704790 5.287720 7.303583 2 9 0 -1.133243 7.890896 3.766111 3 9 0 3.822555 9.715671 3.919571 4 8 0 3.136786 5.682799 4.877099 5 1 0 3.383880 5.429996 3.961552 6 7 0 5.344250 7.383679 0.976048 7 7 0 4.519361 5.987261 2.532675 8 7 0 5.005894 7.108948 3.116852 9 7 0 2.010125 7.549716 8.469476 10 7 0 -0.422568 9.362514 15.450293 11 6 0 4.742482 6.202935 1.250445 12 6 0 5.487701 7.927088 2.170921 13 6 0 4.928922 7.269587 4.559368 14 6 0 3.522457 6.995639 5.054913 15 6 0 2.376000 8.048006 4.911722 16 6 0 1.037587 7.525792 4.551411 17 6 0 0.081555 8.356543 4.102329 18 6 0 0.274757 9.788438 4.207886 19 6 0 1.550843 10.215970 4.186934 20 6 0 2.585923 9.400610 4.372431 21 6 0 3.025124 7.624246 6.286459 22 6 0 2.275297 6.935015 7.356404 23 6 0 1.066972 5.490205 8.883085 24 6 0 1.322286 6.746510 9.352206 25 6 0 0.939916 7.292743 10.667433 26 6 0 0.257069 6.517420 11.611058 27 6 0 -0.095537 7.044578 12.840447 28 6 0 0.233031 8.368264 13.148873 29 6 0 0.915317 9.152597 12.215238 30 6 0 1.262941 8.615094 10.987799 31 6 0 -0.129836 8.918736 14.422303 32 1 0 4.461274 5.483664 0.494712 33 1 0 5.921447 8.890535 2.393951 34 1 0 0.833440 6.470094 4.665974 35 1 0 -0.580765 10.406673 4.473333 36 1 0 3.628591 8.430214 6.690199 37 1 0 0.550493 4.677668 9.371306 38 1 0 -0.004338 5.489193 11.389729 39 1 0 -0.624326 6.436109 13.564794 40 1 0 1.169721 10.178623 12.454703 41 1 0 1.791264 9.216162 10.258742 42 1 0 5.264816 8.271479 4.807237 43 1 0 5.590750 6.540364 5.033395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229213 0.000000 3 F 5.961814 5.283303 0.000000 4 O 2.845088 4.933876 4.201332 0.000000 5 H 3.742828 5.147682 4.308273 0.981423 0.000000 6 N 7.594499 7.071042 4.051922 4.794172 4.071014 7 N 5.583255 6.090741 4.038572 2.738710 1.908284 8 N 5.634082 6.222700 2.973156 2.936995 2.482606 9 N 2.563037 5.667346 5.355175 4.202370 5.167378 10 N 9.354062 11.797916 12.292409 11.747414 12.725758 11 C 6.834155 6.610744 4.506641 4.000178 3.129431 12 C 6.900790 6.810495 3.004916 4.229306 3.723961 13 C 4.674777 6.145334 2.759840 2.414663 2.475608 14 C 3.358187 4.913048 2.962708 1.379822 1.914649 15 C 3.713583 3.694848 2.420329 2.484793 2.961861 16 C 3.609512 2.337200 3.598727 2.812353 3.200841 17 C 4.722351 1.343727 3.984434 4.133232 4.414731 18 C 5.646662 2.403808 3.560238 5.049289 5.359417 19 C 5.833082 3.575945 2.341465 4.851925 5.129949 20 C 5.126784 4.059440 1.354107 3.792131 4.070791 21 C 2.870049 4.869833 3.257623 2.401662 3.216929 22 C 1.744089 5.042029 4.683789 2.908120 3.875443 23 C 1.715412 6.065286 7.077025 4.513219 5.439961 24 C 2.543862 6.208357 6.676885 4.944743 5.919674 25 C 3.990067 7.230769 7.727472 6.398916 7.376424 26 C 4.707695 8.084714 9.060931 7.371266 8.335129 27 C 6.081495 9.172603 10.102881 8.701567 9.672021 28 C 6.769286 9.493724 9.994008 9.168738 10.147322 29 C 6.299595 8.785001 8.808358 8.415623 9.384823 30 C 4.983984 7.643228 7.597549 7.032091 8.000712 31 C 8.199165 10.752568 11.250062 10.594953 11.573454 32 H 7.348288 6.913425 5.481561 4.582493 3.630790 33 H 7.407089 7.256084 2.722814 4.920359 4.568583 34 H 3.018980 2.587716 4.475008 2.443319 2.843019 35 H 6.279949 2.671054 4.491476 6.024798 6.383388 36 H 3.735307 5.613931 3.060457 3.328286 4.062845 37 H 2.445412 6.676676 8.112292 5.281770 6.153009 38 H 4.433768 8.072308 9.397419 7.233152 8.164640 39 H 6.778373 9.919152 11.115782 9.496814 10.454676 40 H 7.123290 9.275180 8.949879 9.027838 9.979257 41 H 4.916615 7.243157 6.675383 6.577018 7.518383 42 H 5.273361 6.493377 2.225705 3.351813 3.511001 43 H 4.671569 6.974384 3.801275 2.604186 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631978 6.149755 0.000000 10 N 15.705914 14.236567 13.662376 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204702 14.605938 13 C 3.609113 2.433019 1.453472 4.887411 12.313855 14 C 4.484043 2.893497 2.443257 3.775366 11.367904 15 C 4.974070 3.807956 3.319598 3.611062 10.982776 16 C 5.599174 4.308726 4.240186 4.037033 11.148598 17 C 6.198069 5.269861 5.174628 4.841727 11.403613 18 C 6.475138 5.939019 5.545600 5.117082 11.272061 19 C 5.720280 5.425003 4.768232 5.065571 11.466734 20 C 4.817863 4.332879 3.561525 4.532452 11.479176 21 C 5.799713 4.359283 3.772981 2.408598 9.944044 22 C 7.094273 5.403926 5.045812 1.298885 8.870302 23 C 9.187033 7.245258 7.168325 2.302650 7.767994 24 C 9.313549 7.569924 7.251205 1.377489 6.861097 25 C 10.645626 8.982816 8.577717 2.458129 5.386656 26 C 11.820882 10.043168 9.749502 3.742777 4.826613 27 C 13.056424 11.343075 10.980758 4.877947 3.505863 28 C 13.239019 11.693821 11.180677 5.071966 2.591308 29 C 12.209173 10.805578 10.182827 4.218835 3.507076 30 C 10.881573 9.433923 8.844772 2.834655 4.828398 31 C 14.598760 13.098543 12.548477 6.472233 1.157322 32 H 2.149741 2.100067 3.132696 8.594973 16.203913 33 H 2.148074 3.227087 2.129524 7.349030 14.523683 34 H 5.898948 4.286036 4.496364 4.125142 11.235888 35 H 7.515004 7.022011 6.627653 5.553744 11.027644 36 H 6.057246 4.903722 4.051113 2.561355 9.696408 37 H 10.039071 8.014600 8.054807 3.345517 7.736195 38 H 11.859225 9.957877 9.806453 4.102645 5.627230 39 H 13.964179 12.180584 11.887455 5.843177 3.487070 40 H 12.529881 11.279815 10.551521 4.847625 3.489266 41 H 10.106933 8.806839 8.110536 2.454876 5.645766 42 H 3.933511 3.308623 2.067830 4.952367 12.116572 43 H 4.151386 2.776220 2.082902 5.064219 12.354605 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612089 1.516165 0.000000 15 C 4.733865 4.148408 2.692118 1.562800 0.000000 16 C 5.135423 5.062734 3.899767 2.590203 1.481175 17 C 5.873288 5.756838 4.988720 3.820901 2.452508 18 C 6.446926 5.898189 5.303716 4.366319 2.817750 19 C 5.908805 4.980175 4.497921 3.874427 2.430282 20 C 4.962124 3.929151 3.172673 2.669600 1.471204 21 C 5.507348 4.805585 2.594816 1.469419 1.578237 22 C 6.626136 6.180047 3.870022 2.618386 2.688003 23 C 8.501444 8.398475 6.064271 4.790683 4.901798 24 C 8.810889 8.385422 6.021024 4.834206 4.745746 25 C 10.214052 9.657922 7.295283 6.185319 5.980047 26 C 11.294252 10.884064 8.492249 7.339924 7.191221 27 C 12.587412 12.074359 9.688760 8.585267 8.365407 28 C 12.907222 12.178736 9.850791 8.844016 8.517366 29 C 11.982253 11.103912 8.846870 7.919590 7.529612 30 C 10.617994 9.800984 7.521605 6.551884 6.203161 31 C 14.304297 13.514305 11.206615 10.236481 9.873628 32 H 1.080538 3.135850 4.464263 4.895190 5.516720 33 H 3.149724 1.079865 2.881252 4.052963 4.429359 34 H 5.197867 5.478162 4.174149 2.767360 2.220291 35 H 7.509685 6.948073 6.340769 5.367478 3.807618 36 H 5.982679 4.912565 2.752881 2.177942 2.208630 37 H 9.265398 9.315594 7.003101 5.730341 5.880437 38 H 11.218146 11.004192 8.611660 7.405238 7.360577 39 H 13.435036 13.015384 10.612773 9.482983 9.299237 40 H 12.413948 11.378511 9.215769 8.391880 7.930397 41 H 9.946790 8.985444 6.790944 5.916721 5.504282 42 H 4.147587 2.668041 1.085381 2.173689 2.899330 43 H 3.891546 3.182354 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640149 3.737818 4.070468 3.646716 2.647993 22 C 3.122327 4.173997 4.696525 4.618987 3.883264 23 C 4.786218 5.660616 6.399992 6.679882 6.159909 24 C 4.871958 5.629639 6.067509 6.226510 5.782662 25 C 6.121240 6.705896 6.956771 7.135499 6.839553 26 C 7.173886 7.732670 8.093628 8.394685 8.132285 27 C 8.379955 8.837834 9.065704 9.362242 9.189581 28 C 8.676026 9.047820 9.053169 9.244836 9.144822 29 C 7.835541 8.194398 8.058058 8.123319 8.022596 30 C 6.531804 6.990867 6.951292 6.992672 6.791937 31 C 10.036817 10.337438 10.259356 10.453243 10.421491 32 H 5.687594 6.360053 7.060147 6.670670 5.822038 33 H 5.510829 6.108031 5.998475 4.906500 3.911558 34 H 1.081342 2.107538 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391351 4.388035 3.711104 2.720454 37 H 5.619649 6.443302 7.270275 7.651875 7.172022 38 H 7.210821 7.831684 8.374978 8.754499 8.441037 39 H 9.229867 9.681146 9.979889 10.342290 10.178089 40 H 8.337685 8.617786 8.304408 8.276633 8.242211 41 H 5.999917 6.446974 6.264195 6.158268 5.942571 42 H 4.300111 5.231666 5.249865 4.237855 2.939466 43 H 4.683445 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511396 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339476 7.346274 9.049096 9.481732 10.915905 33 H 5.014358 6.460992 8.788461 8.611994 9.788723 34 H 2.959986 3.087639 4.335753 4.719762 6.058515 35 H 4.902220 5.340562 6.806806 6.389194 7.097598 36 H 1.084787 2.123878 4.473734 3.903868 4.933681 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307096 4.853333 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929257 6.142959 5.894767 4.629056 3.402271 41 H 4.453722 3.723102 4.037300 2.672252 2.142747 42 H 2.761018 4.149893 6.478419 6.206917 7.348780 43 H 3.054079 4.067474 6.032206 6.075723 7.344298 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929675 13.252100 13.650156 12.783021 11.407896 33 H 11.075736 12.195939 12.177816 11.026681 9.779150 34 H 6.969120 8.247123 8.713387 8.012111 6.689617 35 H 8.171620 9.030378 8.948875 7.984238 7.003376 36 H 6.264248 7.322204 7.297132 6.197561 4.909160 37 H 2.913293 4.249066 5.290680 5.314701 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628222 9.735046 9.742233 8.635565 7.371053 43 H 8.468431 9.671511 9.894814 8.958923 7.647834 31 32 33 34 35 31 C 0.000000 32 H 15.061734 0.000000 33 H 13.464772 4.164851 0.000000 34 H 10.104935 5.615483 6.075231 0.000000 35 H 10.069722 8.092441 6.992943 4.187331 0.000000 36 H 8.611032 6.910830 4.891506 3.968933 5.151656 37 H 6.630391 9.733332 9.761090 5.043114 7.621770 38 H 4.579740 11.774681 11.296375 6.846380 8.505905 39 H 2.672691 14.056939 13.177977 9.017496 9.920783 40 H 2.673502 13.263422 11.200750 8.633109 8.174257 41 H 4.595034 10.788734 8.889285 6.303759 6.365123 42 H 11.044035 5.197641 2.576499 4.785607 6.232283 43 H 11.248704 4.794996 3.549554 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628225 2.245093 0.000000 39 H 8.326093 4.696558 2.451927 0.000000 40 H 6.506342 6.336504 4.950084 4.296197 0.000000 41 H 4.089986 4.788005 4.288778 4.949116 2.476871 42 H 2.499594 7.481379 8.878867 10.711926 8.882045 43 H 3.188510 6.905888 8.533050 10.555700 9.373272 41 42 43 41 H 0.000000 42 H 6.532755 0.000000 43 H 6.992870 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193381 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024470735 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000014 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2513 1754. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001060 0.000000157 -0.000000415 2 9 0.000000581 0.000001943 -0.000000392 3 9 0.000001398 -0.000000207 0.000000528 4 8 -0.000000535 -0.000000121 -0.000000191 5 1 -0.000000564 -0.000000104 -0.000000186 6 7 0.000000690 -0.000000485 0.000000395 7 7 -0.000000090 -0.000000338 0.000000076 8 7 0.000000240 -0.000000642 0.000000345 9 7 -0.000000226 -0.000000181 -0.000000049 10 7 -0.000000342 -0.000000214 -0.000000135 11 6 0.000000155 -0.000000277 0.000000102 12 6 0.000000794 -0.000000743 0.000000509 13 6 0.000000225 -0.000000858 0.000000323 14 6 -0.000000042 -0.000000283 0.000000091 15 6 0.000000448 0.000000135 0.000000094 16 6 0.000000244 0.000000912 -0.000000177 17 6 0.000000773 0.000001377 -0.000000153 18 6 0.000001255 0.000001168 0.000000115 19 6 0.000001428 0.000000783 0.000000291 20 6 0.000001149 0.000000111 0.000000394 21 6 0.000000121 -0.000000259 0.000000100 22 6 -0.000000348 -0.000000114 -0.000000088 23 6 -0.000001183 0.000000157 -0.000000464 24 6 -0.000000714 0.000000002 -0.000000222 25 6 -0.000000641 -0.000000049 -0.000000200 26 6 -0.000001100 0.000000119 -0.000000464 27 6 -0.000001085 -0.000000106 -0.000000454 28 6 -0.000000455 -0.000000170 -0.000000260 29 6 0.000000090 -0.000000193 -0.000000062 30 6 -0.000000074 -0.000000266 0.000000020 31 6 -0.000000528 -0.000000001 0.000000253 32 1 -0.000000062 -0.000000016 -0.000000013 33 1 0.000001164 -0.000000940 0.000000705 34 1 -0.000000188 0.000000949 -0.000000346 35 1 0.000001603 0.000001561 0.000000050 36 1 0.000000400 -0.000000608 0.000000339 37 1 -0.000001604 0.000000332 -0.000000661 38 1 -0.000001552 0.000000287 -0.000000618 39 1 -0.000001441 0.000000206 -0.000000531 40 1 0.000000422 -0.000000404 0.000000307 41 1 0.000000285 -0.000000366 0.000000227 42 1 0.000000577 -0.000001046 0.000000522 43 1 -0.000000210 -0.000001208 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000048 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= -1.55D-11 DEPred=-1.72D-11 R= 9.00D-01 Trust test= 9.00D-01 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.72660903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43229 0.56771 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 0.00000 -0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 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-0.00000 -0.00000 -0.00000 -0.00000 0.00181 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.440361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704791 5.287721 7.303584 2 9 0 -1.133245 7.890882 3.766108 3 9 0 3.822547 9.715674 3.919569 4 8 0 3.136790 5.682800 4.877101 5 1 0 3.383886 5.429996 3.961554 6 7 0 5.344250 7.383682 0.976049 7 7 0 4.519367 5.987263 2.532678 8 7 0 5.005895 7.108953 3.116853 9 7 0 2.010125 7.549717 8.469476 10 7 0 -0.422561 9.362514 15.450296 11 6 0 4.742487 6.202936 1.250447 12 6 0 5.487698 7.927093 2.170921 13 6 0 4.928921 7.269593 4.559369 14 6 0 3.522457 6.995641 5.054913 15 6 0 2.375997 8.048004 4.911721 16 6 0 1.037587 7.525786 4.551409 17 6 0 0.081551 8.356533 4.102326 18 6 0 0.274748 9.788428 4.207882 19 6 0 1.550833 10.215965 4.186930 20 6 0 2.585915 9.400609 4.372429 21 6 0 3.025122 7.624248 6.286458 22 6 0 2.275297 6.935016 7.356404 23 6 0 1.066973 5.490206 8.883086 24 6 0 1.322286 6.746511 9.352207 25 6 0 0.939916 7.292744 10.667433 26 6 0 0.257048 6.517428 11.611049 27 6 0 -0.095556 7.044587 12.840439 28 6 0 0.233035 8.368265 13.148875 29 6 0 0.915342 9.152590 12.215249 30 6 0 1.262964 8.615087 10.987809 31 6 0 -0.129830 8.918735 14.422306 32 1 0 4.461283 5.483662 0.494715 33 1 0 5.921440 8.890543 2.393949 34 1 0 0.833443 6.470087 4.665973 35 1 0 -0.580775 10.406661 4.473327 36 1 0 3.628586 8.430219 6.690197 37 1 0 0.550496 4.677668 9.371307 38 1 0 -0.004379 5.489208 11.389712 39 1 0 -0.624363 6.436124 13.564778 40 1 0 1.169764 10.178609 12.454722 41 1 0 1.791303 9.216150 10.258759 42 1 0 5.264812 8.271486 4.807237 43 1 0 5.590751 6.540374 5.033397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229209 0.000000 3 F 5.961813 5.283303 0.000000 4 O 2.845089 4.933876 4.201333 0.000000 5 H 3.742829 5.147683 4.308273 0.981423 0.000000 6 N 7.594499 7.071041 4.051923 4.794172 4.071014 7 N 5.583256 6.090742 4.038573 2.738710 1.908285 8 N 5.634083 6.222700 2.973156 2.936995 2.482606 9 N 2.563037 5.667348 5.355174 4.202370 5.167378 10 N 9.354062 11.797925 12.292409 11.747414 12.725758 11 C 6.834156 6.610744 4.506643 4.000178 3.129431 12 C 6.900790 6.810494 3.004916 4.229306 3.723961 13 C 4.674779 6.145334 2.759840 2.414663 2.475608 14 C 3.358187 4.913048 2.962708 1.379822 1.914649 15 C 3.713582 3.694848 2.420329 2.484793 2.961862 16 C 3.609510 2.337200 3.598727 2.812353 3.200841 17 C 4.722348 1.343727 3.984434 4.133232 4.414731 18 C 5.646659 2.403808 3.560238 5.049289 5.359417 19 C 5.833080 3.575945 2.341465 4.851925 5.129949 20 C 5.126782 4.059440 1.354107 3.792131 4.070791 21 C 2.870049 4.869833 3.257623 2.401662 3.216929 22 C 1.744089 5.042030 4.683788 2.908120 3.875443 23 C 1.715412 6.065284 7.077024 4.513220 5.439962 24 C 2.543862 6.208359 6.676884 4.944743 5.919674 25 C 3.990067 7.230772 7.727471 6.398916 7.376424 26 C 4.707695 8.084701 9.060928 7.371267 8.335130 27 C 6.081495 9.172595 10.102878 8.701568 9.672022 28 C 6.769286 9.493731 9.994007 9.168738 10.147322 29 C 6.299595 8.785022 8.808360 8.415622 9.384823 30 C 4.983984 7.643250 7.597550 7.032090 8.000711 31 C 8.199165 10.752576 11.250061 10.594953 11.573454 32 H 7.348288 6.913426 5.481563 4.582493 3.630791 33 H 7.407089 7.256082 2.722813 4.920358 4.568583 34 H 3.018978 2.587716 4.475008 2.443319 2.843019 35 H 6.279945 2.671054 4.491476 6.024798 6.383388 36 H 3.735308 5.613931 3.060456 3.328286 4.062845 37 H 2.445412 6.676675 8.112291 5.281771 6.153009 38 H 4.433768 8.072280 9.397414 7.233154 8.164641 39 H 6.778373 9.919135 11.115777 9.496816 10.454677 40 H 7.123290 9.275212 8.949882 9.027836 9.979256 41 H 4.916614 7.243193 6.675387 6.577016 7.518382 42 H 5.273363 6.493377 2.225704 3.351813 3.511001 43 H 4.671571 6.974383 3.801275 2.604186 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631978 6.149755 0.000000 10 N 15.705913 14.236567 13.662375 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436851 12 C 1.320452 2.198062 1.340252 7.204701 14.605937 13 C 3.609113 2.433019 1.453472 4.887411 12.313853 14 C 4.484043 2.893498 2.443257 3.775366 11.367904 15 C 4.974069 3.807957 3.319598 3.611062 10.982779 16 C 5.599174 4.308727 4.240186 4.037035 11.148602 17 C 6.198068 5.269862 5.174628 4.841730 11.403620 18 C 6.475137 5.939020 5.545601 5.117084 11.272068 19 C 5.720280 5.425004 4.768233 5.065573 11.466738 20 C 4.817863 4.332880 3.561525 4.532453 11.479178 21 C 5.799713 4.359284 3.772981 2.408597 9.944044 22 C 7.094273 5.403927 5.045812 1.298885 8.870302 23 C 9.187034 7.245259 7.168326 2.302650 7.767994 24 C 9.313549 7.569925 7.251205 1.377489 6.861097 25 C 10.645626 8.982817 8.577717 2.458129 5.386656 26 C 11.820882 10.043170 9.749504 3.742777 4.826613 27 C 13.056425 11.343076 10.980759 4.877947 3.505863 28 C 13.239019 11.693821 11.180676 5.071966 2.591308 29 C 12.209172 10.805577 10.182823 4.218835 3.507076 30 C 10.881572 9.433922 8.844769 2.834655 4.828398 31 C 14.598760 13.098543 12.548476 6.472233 1.157322 32 H 2.149741 2.100067 3.132696 8.594974 16.203914 33 H 2.148074 3.227087 2.129524 7.349029 14.523680 34 H 5.898947 4.286036 4.496363 4.125145 11.235894 35 H 7.515004 7.022012 6.627653 5.553746 11.027653 36 H 6.057246 4.903722 4.051113 2.561354 9.696406 37 H 10.039071 8.014601 8.054808 3.345517 7.736196 38 H 11.859226 9.957880 9.806458 4.102645 5.627230 39 H 13.964180 12.180586 11.887458 5.843177 3.487070 40 H 12.529880 11.279813 10.551516 4.847625 3.489266 41 H 10.106932 8.806837 8.110530 2.454876 5.645766 42 H 3.933511 3.308623 2.067830 4.952367 12.116569 43 H 4.151386 2.776220 2.082902 5.064217 12.354601 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612089 1.516165 0.000000 15 C 4.733865 4.148408 2.692118 1.562800 0.000000 16 C 5.135423 5.062733 3.899767 2.590203 1.481175 17 C 5.873288 5.756837 4.988720 3.820901 2.452508 18 C 6.446927 5.898188 5.303716 4.366319 2.817750 19 C 5.908806 4.980174 4.497922 3.874427 2.430282 20 C 4.962125 3.929151 3.172673 2.669600 1.471204 21 C 5.507348 4.805584 2.594816 1.469419 1.578238 22 C 6.626136 6.180047 3.870022 2.618386 2.688003 23 C 8.501445 8.398475 6.064272 4.790683 4.901797 24 C 8.810889 8.385422 6.021024 4.834206 4.745746 25 C 10.214052 9.657921 7.295283 6.185319 5.980048 26 C 11.294253 10.884065 8.492252 7.339925 7.191217 27 C 12.587412 12.074359 9.688763 8.585268 8.365404 28 C 12.907223 12.178735 9.850789 8.844015 8.517368 29 C 11.982253 11.103910 8.846864 7.919589 7.529618 30 C 10.617994 9.800981 7.521599 6.551883 6.203167 31 C 14.304297 13.514304 11.206613 10.236481 9.873630 32 H 1.080538 3.135850 4.464263 4.895190 5.516721 33 H 3.149723 1.079865 2.881252 4.052962 4.429358 34 H 5.197867 5.478161 4.174149 2.767360 2.220291 35 H 7.509686 6.948072 6.340769 5.367478 3.807618 36 H 5.982679 4.912564 2.752881 2.177942 2.208630 37 H 9.265398 9.315594 7.003102 5.730341 5.880436 38 H 11.218147 11.004194 8.611667 7.405240 7.360570 39 H 13.435037 13.015385 10.612777 9.482984 9.299232 40 H 12.413948 11.378507 9.215760 8.391878 7.930406 41 H 9.946790 8.985439 6.790934 5.916719 5.504293 42 H 4.147587 2.668041 1.085381 2.173689 2.899330 43 H 3.891546 3.182355 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438097 2.726699 2.349249 1.330643 0.000000 21 C 2.640149 3.737818 4.070468 3.646716 2.647993 22 C 3.122328 4.173998 4.696525 4.618987 3.883264 23 C 4.786217 5.660615 6.399990 6.679881 6.159908 24 C 4.871958 5.629640 6.067510 6.226510 5.782662 25 C 6.121242 6.705899 6.956773 7.135500 6.839553 26 C 7.173879 7.732660 8.093617 8.394677 8.132280 27 C 8.379951 8.837827 9.065695 9.362235 9.189577 28 C 8.676030 9.047825 9.053174 9.244839 9.144823 29 C 7.835552 8.194415 8.058076 8.123332 8.022603 30 C 6.531816 6.990885 6.951311 6.992685 6.791944 31 C 10.036821 10.337444 10.259362 10.453246 10.421493 32 H 5.687595 6.360054 7.060148 6.670672 5.822039 33 H 5.510828 6.108029 5.998473 4.906499 3.911556 34 H 1.081342 2.107538 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479324 4.391351 4.388035 3.711104 2.720454 37 H 5.619648 6.443300 7.270273 7.651874 7.172021 38 H 7.210806 7.831662 8.374956 8.754483 8.441027 39 H 9.229857 9.681131 9.979873 10.342278 10.178082 40 H 8.337703 8.617812 8.304436 8.276653 8.242222 41 H 5.999939 6.447004 6.264228 6.158292 5.942585 42 H 4.300111 5.231666 5.249864 4.237855 2.939466 43 H 4.683445 5.875084 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863221 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306960 5.213025 4.269805 2.795349 29 C 6.475922 5.511396 4.953722 3.761892 2.419786 30 C 5.117584 4.127295 3.772686 2.484007 1.398425 31 C 8.821646 7.723131 6.623452 5.703780 4.229335 32 H 6.339476 7.346274 9.049097 9.481733 10.915906 33 H 5.014358 6.460991 8.788460 8.611994 9.788722 34 H 2.959986 3.087640 4.335752 4.719763 6.058517 35 H 4.902220 5.340562 6.806804 6.389194 7.097600 36 H 1.084787 2.123878 4.473734 3.903868 4.933680 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307097 4.853334 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066915 4.650972 3.402260 40 H 6.929256 6.142959 5.894767 4.629056 3.402271 41 H 4.453721 3.723102 4.037300 2.672251 2.142747 42 H 2.761018 4.149893 6.478419 6.206916 7.348779 43 H 3.054079 4.067474 6.032207 6.075723 7.344296 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252100 13.650157 12.783022 11.407897 33 H 11.075736 12.195939 12.177814 11.026677 9.779147 34 H 6.969115 8.247120 8.713392 8.012123 6.689629 35 H 8.171606 9.030367 8.948881 7.984261 7.003399 36 H 6.264249 7.322205 7.297131 6.197557 4.909156 37 H 2.913293 4.249066 5.290681 5.314701 4.315549 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628226 9.735048 9.742231 8.635559 7.371046 43 H 8.468437 9.671516 9.894811 8.958913 7.647823 31 32 33 34 35 31 C 0.000000 32 H 15.061735 0.000000 33 H 13.464770 4.164851 0.000000 34 H 10.104940 5.615483 6.075230 0.000000 35 H 10.069730 8.092442 6.992941 4.187331 0.000000 36 H 8.611031 6.910831 4.891505 3.968933 5.151656 37 H 6.630391 9.733333 9.761090 5.043114 7.621767 38 H 4.579740 11.774681 11.296377 6.846366 8.505877 39 H 2.672691 14.056939 13.177979 9.017488 9.920764 40 H 2.673503 13.263423 11.200745 8.633126 8.174292 41 H 4.595034 10.788735 8.889279 6.303778 6.365163 42 H 11.044032 5.197641 2.576499 4.785606 6.232283 43 H 11.248700 4.794995 3.549554 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628228 2.245093 0.000000 39 H 8.326095 4.696558 2.451927 0.000000 40 H 6.506337 6.336505 4.950084 4.296197 0.000000 41 H 4.089979 4.788005 4.288778 4.949116 2.476871 42 H 2.499594 7.481380 8.878874 10.711931 8.882036 43 H 3.188509 6.905890 8.533063 10.555708 9.373257 41 42 43 41 H 0.000000 42 H 6.532744 0.000000 43 H 6.992852 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193380 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8023734188 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000014 -0.000011 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2079 298. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2539 1355. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001058 0.000000168 -0.000000406 2 9 0.000000645 0.000001987 -0.000000381 3 9 0.000001229 -0.000000265 0.000000573 4 8 -0.000000546 -0.000000140 -0.000000184 5 1 -0.000000571 -0.000000111 -0.000000213 6 7 0.000000699 -0.000000477 0.000000474 7 7 -0.000000125 -0.000000312 0.000000057 8 7 0.000000215 -0.000000676 0.000000323 9 7 -0.000000238 -0.000000181 -0.000000067 10 7 -0.000000368 -0.000000186 -0.000000080 11 6 0.000000144 -0.000000289 0.000000119 12 6 0.000000839 -0.000000723 0.000000468 13 6 0.000000279 -0.000000851 0.000000337 14 6 -0.000000045 -0.000000330 0.000000111 15 6 0.000000577 0.000000326 0.000000114 16 6 0.000000300 0.000000816 -0.000000126 17 6 0.000000475 0.000001217 -0.000000211 18 6 0.000001416 0.000001383 0.000000056 19 6 0.000001696 0.000000441 0.000000376 20 6 0.000001078 0.000000403 0.000000224 21 6 0.000000123 -0.000000229 0.000000130 22 6 -0.000000321 -0.000000103 -0.000000108 23 6 -0.000001188 0.000000158 -0.000000438 24 6 -0.000000722 -0.000000039 -0.000000235 25 6 -0.000000644 -0.000000066 -0.000000206 26 6 -0.000001091 0.000000116 -0.000000394 27 6 -0.000001000 0.000000057 -0.000000405 28 6 -0.000000495 -0.000000104 -0.000000130 29 6 -0.000000050 -0.000000297 0.000000045 30 6 -0.000000101 -0.000000198 0.000000055 31 6 -0.000000417 -0.000000160 -0.000000105 32 1 -0.000000079 -0.000000020 -0.000000029 33 1 0.000001172 -0.000000948 0.000000701 34 1 -0.000000205 0.000000894 -0.000000340 35 1 0.000001493 0.000001606 0.000000087 36 1 0.000000387 -0.000000625 0.000000336 37 1 -0.000001603 0.000000335 -0.000000657 38 1 -0.000001501 0.000000257 -0.000000607 39 1 -0.000001378 0.000000188 -0.000000538 40 1 0.000000372 -0.000000408 0.000000260 41 1 0.000000243 -0.000000351 0.000000194 42 1 0.000000574 -0.000001050 0.000000523 43 1 -0.000000212 -0.000001210 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000045 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= 2.46D-11 DEPred=-1.44D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.73898537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54922 0.45078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 0.00000 3.24166 R3 2.53928 -0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 -0.00000 0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 0.00000 2.74666 R13 2.45454 0.00000 -0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 -0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 -0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 -0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 -0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 -0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 -0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 -0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.212151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704793 5.287720 7.303584 2 9 0 -1.133245 7.890889 3.766112 3 9 0 3.822551 9.715672 3.919569 4 8 0 3.136788 5.682800 4.877100 5 1 0 3.383883 5.429996 3.961553 6 7 0 5.344250 7.383680 0.976048 7 7 0 4.519362 5.987263 2.532676 8 7 0 5.005894 7.108951 3.116852 9 7 0 2.010125 7.549717 8.469476 10 7 0 -0.422566 9.362514 15.450294 11 6 0 4.742483 6.202936 1.250445 12 6 0 5.487700 7.927090 2.170921 13 6 0 4.928922 7.269590 4.559368 14 6 0 3.522457 6.995640 5.054913 15 6 0 2.375999 8.048005 4.911722 16 6 0 1.037587 7.525789 4.551411 17 6 0 0.081553 8.356538 4.102329 18 6 0 0.274752 9.788433 4.207885 19 6 0 1.550838 10.215967 4.186932 20 6 0 2.585919 9.400609 4.372430 21 6 0 3.025124 7.624247 6.286458 22 6 0 2.275298 6.935015 7.356404 23 6 0 1.066975 5.490205 8.883086 24 6 0 1.322286 6.746511 9.352207 25 6 0 0.939916 7.292744 10.667433 26 6 0 0.257057 6.517425 11.611053 27 6 0 -0.095548 7.044583 12.840442 28 6 0 0.233032 8.368265 13.148873 29 6 0 0.915330 9.152594 12.215244 30 6 0 1.262953 8.615090 10.987805 31 6 0 -0.129835 8.918736 14.422304 32 1 0 4.461276 5.483664 0.494712 33 1 0 5.921445 8.890538 2.393950 34 1 0 0.833442 6.470090 4.665975 35 1 0 -0.580770 10.406667 4.473331 36 1 0 3.628590 8.430216 6.690198 37 1 0 0.550497 4.677667 9.371307 38 1 0 -0.004360 5.489201 11.389719 39 1 0 -0.624347 6.436117 13.564785 40 1 0 1.169744 10.178615 12.454713 41 1 0 1.791285 9.216156 10.258751 42 1 0 5.264814 8.271482 4.807237 43 1 0 5.590751 6.540369 5.033396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229212 0.000000 3 F 5.961814 5.283303 0.000000 4 O 2.845088 4.933876 4.201332 0.000000 5 H 3.742828 5.147682 4.308272 0.981423 0.000000 6 N 7.594499 7.071043 4.051922 4.794172 4.071014 7 N 5.583254 6.090741 4.038571 2.738710 1.908284 8 N 5.634082 6.222700 2.973155 2.936994 2.482606 9 N 2.563037 5.667345 5.355175 4.202370 5.167378 10 N 9.354062 11.797917 12.292411 11.747414 12.725758 11 C 6.834155 6.610744 4.506641 4.000178 3.129431 12 C 6.900790 6.810496 3.004916 4.229306 3.723962 13 C 4.674777 6.145334 2.759840 2.414663 2.475608 14 C 3.358187 4.913048 2.962708 1.379822 1.914649 15 C 3.713583 3.694848 2.420329 2.484793 2.961861 16 C 3.609512 2.337200 3.598727 2.812353 3.200841 17 C 4.722350 1.343727 3.984434 4.133232 4.414731 18 C 5.646662 2.403808 3.560238 5.049289 5.359416 19 C 5.833082 3.575945 2.341465 4.851925 5.129948 20 C 5.126784 4.059440 1.354107 3.792131 4.070790 21 C 2.870049 4.869833 3.257624 2.401662 3.216929 22 C 1.744089 5.042029 4.683789 2.908120 3.875443 23 C 1.715412 6.065285 7.077025 4.513219 5.439961 24 C 2.543862 6.208356 6.676885 4.944743 5.919674 25 C 3.990067 7.230768 7.727473 6.398916 7.376424 26 C 4.707695 8.084704 9.060930 7.371267 8.335130 27 C 6.081495 9.172596 10.102880 8.701567 9.672022 28 C 6.769286 9.493725 9.994009 9.168738 10.147322 29 C 6.299595 8.785009 8.808361 8.415623 9.384823 30 C 4.983984 7.643238 7.597551 7.032091 8.000712 31 C 8.199165 10.752569 11.250063 10.594953 11.573454 32 H 7.348288 6.913425 5.481560 4.582493 3.630790 33 H 7.407089 7.256086 2.722814 4.920359 4.568583 34 H 3.018979 2.587716 4.475008 2.443319 2.843019 35 H 6.279948 2.671054 4.491476 6.024798 6.383388 36 H 3.735307 5.613931 3.060458 3.328287 4.062845 37 H 2.445412 6.676676 8.112292 5.281770 6.153009 38 H 4.433768 8.072290 9.397417 7.233153 8.164640 39 H 6.778373 9.919139 11.115780 9.496815 10.454676 40 H 7.123290 9.275195 8.949882 9.027837 9.979257 41 H 4.916615 7.243174 6.675387 6.577017 7.518383 42 H 5.273362 6.493377 2.225705 3.351813 3.511001 43 H 4.671569 6.974384 3.801275 2.604186 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631978 6.149755 0.000000 10 N 15.705914 14.236567 13.662376 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204702 14.605938 13 C 3.609113 2.433019 1.453472 4.887411 12.313855 14 C 4.484043 2.893497 2.443257 3.775366 11.367904 15 C 4.974070 3.807956 3.319598 3.611062 10.982777 16 C 5.599175 4.308725 4.240186 4.037032 11.148598 17 C 6.198070 5.269861 5.174628 4.841727 11.403615 18 C 6.475138 5.939018 5.545600 5.117082 11.272063 19 C 5.720280 5.425002 4.768232 5.065572 11.466735 20 C 4.817863 4.332878 3.561524 4.532453 11.479177 21 C 5.799713 4.359283 3.772981 2.408598 9.944044 22 C 7.094273 5.403926 5.045812 1.298885 8.870303 23 C 9.187034 7.245258 7.168325 2.302650 7.767994 24 C 9.313550 7.569924 7.251205 1.377489 6.861097 25 C 10.645627 8.982816 8.577717 2.458129 5.386656 26 C 11.820882 10.043169 9.749503 3.742777 4.826613 27 C 13.056425 11.343076 10.980759 4.877947 3.505863 28 C 13.239019 11.693821 11.180677 5.071966 2.591308 29 C 12.209173 10.805577 10.182825 4.218835 3.507076 30 C 10.881573 9.433922 8.844770 2.834655 4.828398 31 C 14.598760 13.098543 12.548477 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594973 16.203913 33 H 2.148074 3.227087 2.129524 7.349030 14.523683 34 H 5.898949 4.286036 4.496364 4.125142 11.235889 35 H 7.515005 7.022010 6.627653 5.553744 11.027646 36 H 6.057247 4.903722 4.051112 2.561355 9.696408 37 H 10.039071 8.014600 8.054807 3.345517 7.736195 38 H 11.859225 9.957879 9.806456 4.102645 5.627230 39 H 13.964180 12.180585 11.887457 5.843177 3.487070 40 H 12.529881 11.279814 10.551519 4.847625 3.489266 41 H 10.106933 8.806838 8.110533 2.454876 5.645766 42 H 3.933511 3.308623 2.067830 4.952367 12.116572 43 H 4.151386 2.776220 2.082902 5.064219 12.354605 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612089 1.516165 0.000000 15 C 4.733865 4.148409 2.692118 1.562800 0.000000 16 C 5.135423 5.062735 3.899767 2.590203 1.481175 17 C 5.873288 5.756839 4.988720 3.820901 2.452508 18 C 6.446926 5.898190 5.303716 4.366319 2.817750 19 C 5.908805 4.980175 4.497921 3.874427 2.430282 20 C 4.962124 3.929152 3.172673 2.669600 1.471204 21 C 5.507348 4.805585 2.594816 1.469419 1.578237 22 C 6.626136 6.180047 3.870022 2.618386 2.688003 23 C 8.501444 8.398475 6.064271 4.790683 4.901798 24 C 8.810889 8.385422 6.021024 4.834206 4.745746 25 C 10.214052 9.657922 7.295284 6.185319 5.980047 26 C 11.294252 10.884065 8.492251 7.339925 7.191218 27 C 12.587412 12.074360 9.688762 8.585267 8.365405 28 C 12.907222 12.178736 9.850791 8.844016 8.517367 29 C 11.982253 11.103912 8.846867 7.919590 7.529615 30 C 10.617994 9.800983 7.521602 6.551884 6.203163 31 C 14.304297 13.514305 11.206615 10.236481 9.873629 32 H 1.080538 3.135850 4.464263 4.895190 5.516720 33 H 3.149724 1.079865 2.881252 4.052963 4.429360 34 H 5.197867 5.478163 4.174149 2.767360 2.220291 35 H 7.509685 6.948073 6.340769 5.367478 3.807618 36 H 5.982679 4.912565 2.752881 2.177942 2.208630 37 H 9.265398 9.315594 7.003101 5.730341 5.880437 38 H 11.218147 11.004193 8.611664 7.405239 7.360573 39 H 13.435036 13.015385 10.612776 9.482983 9.299234 40 H 12.413948 11.378510 9.215765 8.391879 7.930401 41 H 9.946790 8.985442 6.790939 5.916720 5.504288 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891546 3.182354 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640149 3.737818 4.070468 3.646716 2.647993 22 C 3.122327 4.173997 4.696525 4.618987 3.883265 23 C 4.786217 5.660615 6.399992 6.679882 6.159909 24 C 4.871957 5.629638 6.067509 6.226510 5.782662 25 C 6.121239 6.705896 6.956771 7.135499 6.839553 26 C 7.173881 7.732663 8.093621 8.394680 8.132282 27 C 8.379951 8.837828 9.065698 9.362238 9.189579 28 C 8.676026 9.047820 9.053170 9.244837 9.144822 29 C 7.835545 8.194406 8.058066 8.123326 8.022600 30 C 6.531809 6.990875 6.951301 6.992679 6.791941 31 C 10.036817 10.337439 10.259358 10.453244 10.421492 32 H 5.687594 6.360053 7.060147 6.670669 5.822037 33 H 5.510830 6.108032 5.998476 4.906501 3.911559 34 H 1.081342 2.107538 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479324 4.391352 4.388036 3.711105 2.720455 37 H 5.619649 6.443301 7.270275 7.651875 7.172022 38 H 7.210811 7.831670 8.374965 8.754490 8.441031 39 H 9.229860 9.681135 9.979878 10.342283 10.178085 40 H 8.337694 8.617798 8.304422 8.276644 8.242217 41 H 5.999928 6.446989 6.264212 6.158281 5.942579 42 H 4.300111 5.231666 5.249865 4.237855 2.939466 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475922 5.511396 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339476 7.346274 9.049096 9.481732 10.915905 33 H 5.014359 6.460992 8.788461 8.611995 9.788723 34 H 2.959986 3.087639 4.335751 4.719761 6.058514 35 H 4.902220 5.340561 6.806806 6.389193 7.097598 36 H 1.084787 2.123878 4.473734 3.903869 4.933681 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307096 4.853334 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929257 6.142959 5.894767 4.629056 3.402271 41 H 4.453722 3.723102 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478419 6.206917 7.348780 43 H 3.054079 4.067474 6.032206 6.075723 7.344298 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252100 13.650156 12.783021 11.407896 33 H 11.075737 12.195940 12.177816 11.026681 9.779149 34 H 6.969115 8.247119 8.713387 8.012115 6.689622 35 H 8.171611 9.030370 8.948876 7.984248 7.003387 36 H 6.264249 7.322205 7.297132 6.197559 4.909159 37 H 2.913293 4.249066 5.290680 5.314701 4.315549 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628224 9.735047 9.742233 8.635562 7.371050 43 H 8.468435 9.671515 9.894814 8.958919 7.647829 31 32 33 34 35 31 C 0.000000 32 H 15.061734 0.000000 33 H 13.464772 4.164851 0.000000 34 H 10.104936 5.615483 6.075232 0.000000 35 H 10.069724 8.092441 6.992945 4.187331 0.000000 36 H 8.611032 6.910830 4.891506 3.968933 5.151656 37 H 6.630391 9.733332 9.761090 5.043113 7.621770 38 H 4.579740 11.774681 11.296377 6.846370 8.505888 39 H 2.672691 14.056939 13.177979 9.017489 9.920771 40 H 2.673503 13.263422 11.200749 8.633116 8.174274 41 H 4.595034 10.788735 8.889283 6.303767 6.365143 42 H 11.044034 5.197641 2.576499 4.785607 6.232283 43 H 11.248704 4.794996 3.549553 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628227 2.245093 0.000000 39 H 8.326094 4.696558 2.451927 0.000000 40 H 6.506340 6.336504 4.950084 4.296197 0.000000 41 H 4.089983 4.788005 4.288778 4.949116 2.476871 42 H 2.499594 7.481379 8.878871 10.711929 8.882041 43 H 3.188509 6.905888 8.533057 10.555705 9.373265 41 42 43 41 H 0.000000 42 H 6.532750 0.000000 43 H 6.992861 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193381 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024243495 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1037 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1037 319. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001086 0.000000118 -0.000000412 2 9 0.000000653 0.000001977 -0.000000382 3 9 0.000001184 -0.000000318 0.000000620 4 8 -0.000000557 -0.000000155 -0.000000180 5 1 -0.000000560 -0.000000089 -0.000000173 6 7 0.000000712 -0.000000439 0.000000421 7 7 -0.000000080 -0.000000341 0.000000070 8 7 0.000000248 -0.000000697 0.000000274 9 7 -0.000000241 -0.000000176 0.000000008 10 7 -0.000000357 -0.000000187 -0.000000071 11 6 0.000000156 -0.000000289 0.000000179 12 6 0.000000775 -0.000000709 0.000000482 13 6 0.000000230 -0.000000837 0.000000305 14 6 -0.000000017 -0.000000363 0.000000093 15 6 0.000000603 0.000000460 0.000000108 16 6 0.000000362 0.000000769 -0.000000098 17 6 0.000000356 0.000001180 -0.000000244 18 6 0.000001512 0.000001474 0.000000041 19 6 0.000001804 0.000000326 0.000000401 20 6 0.000001001 0.000000484 0.000000162 21 6 0.000000111 -0.000000253 0.000000144 22 6 -0.000000334 -0.000000115 -0.000000093 23 6 -0.000001186 0.000000201 -0.000000447 24 6 -0.000000707 -0.000000035 -0.000000257 25 6 -0.000000641 -0.000000058 -0.000000209 26 6 -0.000001125 0.000000140 -0.000000454 27 6 -0.000001070 0.000000040 -0.000000421 28 6 -0.000000486 -0.000000118 -0.000000144 29 6 0.000000033 -0.000000271 0.000000057 30 6 -0.000000064 -0.000000261 0.000000051 31 6 -0.000000437 -0.000000140 -0.000000064 32 1 -0.000000066 -0.000000028 -0.000000031 33 1 0.000001164 -0.000000948 0.000000700 34 1 -0.000000211 0.000000864 -0.000000351 35 1 0.000001449 0.000001619 0.000000102 36 1 0.000000385 -0.000000615 0.000000331 37 1 -0.000001599 0.000000339 -0.000000672 38 1 -0.000001553 0.000000279 -0.000000624 39 1 -0.000001428 0.000000208 -0.000000554 40 1 0.000000422 -0.000000426 0.000000289 41 1 0.000000290 -0.000000364 0.000000218 42 1 0.000000577 -0.000001034 0.000000520 43 1 -0.000000219 -0.000001211 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000058 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= 2.46D-11 DEPred=-6.21D-12 R=-3.95D+00 Trust test=-3.95D+00 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-7.55107094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39459 0.60541 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 -0.00000 0.00000 -0.00000 1.85462 R6 2.60748 0.00000 -0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 0.00000 0.00000 2.74666 R13 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-0.00000 -0.00000 -0.00000 0.00181 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13983 -0.00000 -0.00000 0.00000 -0.00000 -3.13984 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D99 3.13994 -0.00000 0.00000 -0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D104 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00003 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 0.00000 -0.00000 3.14116 D111 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.005410D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704792 5.287721 7.303584 2 9 0 -1.133246 7.890885 3.766112 3 9 0 3.822547 9.715671 3.919563 4 8 0 3.136789 5.682801 4.877101 5 1 0 3.383884 5.429997 3.961554 6 7 0 5.344252 7.383679 0.976049 7 7 0 4.519365 5.987262 2.532677 8 7 0 5.005895 7.108952 3.116853 9 7 0 2.010124 7.549718 8.469476 10 7 0 -0.422564 9.362512 15.450296 11 6 0 4.742486 6.202935 1.250447 12 6 0 5.487701 7.927091 2.170921 13 6 0 4.928921 7.269592 4.559368 14 6 0 3.522457 6.995641 5.054913 15 6 0 2.375998 8.048005 4.911721 16 6 0 1.037586 7.525788 4.551411 17 6 0 0.081551 8.356535 4.102328 18 6 0 0.274749 9.788431 4.207883 19 6 0 1.550835 10.215965 4.186929 20 6 0 2.585917 9.400609 4.372427 21 6 0 3.025123 7.624250 6.286458 22 6 0 2.275297 6.935017 7.356404 23 6 0 1.066975 5.490206 8.883086 24 6 0 1.322286 6.746512 9.352206 25 6 0 0.939916 7.292744 10.667433 26 6 0 0.257052 6.517427 11.611050 27 6 0 -0.095553 7.044584 12.840440 28 6 0 0.233033 8.368264 13.148874 29 6 0 0.915337 9.152591 12.215248 30 6 0 1.262959 8.615089 10.987808 31 6 0 -0.129832 8.918734 14.422306 32 1 0 4.461280 5.483661 0.494714 33 1 0 5.921445 8.890539 2.393949 34 1 0 0.833442 6.470089 4.665975 35 1 0 -0.580773 10.406665 4.473331 36 1 0 3.628588 8.430219 6.690197 37 1 0 0.550498 4.677668 9.371307 38 1 0 -0.004371 5.489205 11.389714 39 1 0 -0.624356 6.436120 13.564781 40 1 0 1.169755 10.178611 12.454719 41 1 0 1.791295 9.216153 10.258756 42 1 0 5.264812 8.271485 4.807236 43 1 0 5.590751 6.540373 5.033397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229210 0.000000 3 F 5.961814 5.283302 0.000000 4 O 2.845088 4.933877 4.201332 0.000000 5 H 3.742827 5.147683 4.308271 0.981423 0.000000 6 N 7.594498 7.071046 4.051919 4.794172 4.071014 7 N 5.583254 6.090743 4.038569 2.738710 1.908284 8 N 5.634082 6.222702 2.973154 2.936995 2.482605 9 N 2.563037 5.667345 5.355179 4.202370 5.167378 10 N 9.354062 11.797920 12.292416 11.747414 12.725758 11 C 6.834155 6.610747 4.506638 4.000178 3.129430 12 C 6.900789 6.810498 3.004914 4.229306 3.723961 13 C 4.674777 6.145335 2.759840 2.414663 2.475608 14 C 3.358186 4.913048 2.962708 1.379822 1.914649 15 C 3.713582 3.694848 2.420329 2.484793 2.961861 16 C 3.609510 2.337200 3.598727 2.812353 3.200842 17 C 4.722348 1.343727 3.984434 4.133233 4.414732 18 C 5.646660 2.403808 3.560238 5.049290 5.359417 19 C 5.833080 3.575944 2.341464 4.851924 5.129947 20 C 5.126783 4.059441 1.354107 3.792131 4.070790 21 C 2.870049 4.869833 3.257626 2.401662 3.216929 22 C 1.744089 5.042028 4.683791 2.908120 3.875443 23 C 1.715412 6.065283 7.077027 4.513219 5.439961 24 C 2.543862 6.208356 6.676888 4.944742 5.919674 25 C 3.990067 7.230768 7.727477 6.398916 7.376424 26 C 4.707695 8.084700 9.060933 7.371266 8.335129 27 C 6.081495 9.172593 10.102884 8.701567 9.672021 28 C 6.769286 9.493726 9.994014 9.168738 10.147322 29 C 6.299595 8.785015 8.808367 8.415622 9.384823 30 C 4.983984 7.643243 7.597557 7.032091 8.000711 31 C 8.199165 10.752571 11.250068 10.594953 11.573454 32 H 7.348287 6.913429 5.481558 4.582493 3.630790 33 H 7.407089 7.256087 2.722813 4.920359 4.568583 34 H 3.018977 2.587717 4.475007 2.443319 2.843019 35 H 6.279946 2.671055 4.491476 6.024798 6.383388 36 H 3.735308 5.613931 3.060461 3.328287 4.062845 37 H 2.445412 6.676674 8.112293 5.281769 6.153008 38 H 4.433767 8.072282 9.397419 7.233153 8.164640 39 H 6.778373 9.919134 11.115783 9.496815 10.454676 40 H 7.123290 9.275204 8.949889 9.027837 9.979257 41 H 4.916615 7.243184 6.675394 6.577017 7.518383 42 H 5.273362 6.493378 2.225706 3.351813 3.511001 43 H 4.671569 6.974384 3.801275 2.604186 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631978 6.149755 0.000000 10 N 15.705915 14.236567 13.662376 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835433 15.436851 12 C 1.320452 2.198062 1.340252 7.204703 14.605939 13 C 3.609113 2.433019 1.453472 4.887411 12.313854 14 C 4.484043 2.893497 2.443257 3.775366 11.367904 15 C 4.974071 3.807956 3.319599 3.611062 10.982779 16 C 5.599177 4.308727 4.240187 4.037033 11.148600 17 C 6.198072 5.269863 5.174630 4.841728 11.403617 18 C 6.475140 5.939020 5.545602 5.117082 11.272067 19 C 5.720280 5.425002 4.768232 5.065573 11.466740 20 C 4.817863 4.332878 3.561524 4.532455 11.479181 21 C 5.799714 4.359284 3.772981 2.408598 9.944045 22 C 7.094273 5.403926 5.045812 1.298885 8.870303 23 C 9.187033 7.245257 7.168325 2.302650 7.767994 24 C 9.313550 7.569924 7.251205 1.377489 6.861097 25 C 10.645627 8.982816 8.577717 2.458129 5.386656 26 C 11.820882 10.043169 9.749503 3.742777 4.826613 27 C 13.056425 11.343075 10.980759 4.877947 3.505863 28 C 13.239020 11.693821 11.180677 5.071966 2.591308 29 C 12.209174 10.805577 10.182825 4.218835 3.507076 30 C 10.881574 9.433922 8.844770 2.834655 4.828398 31 C 14.598761 13.098543 12.548477 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594974 16.203914 33 H 2.148074 3.227087 2.129524 7.349031 14.523684 34 H 5.898950 4.286037 4.496365 4.125142 11.235890 35 H 7.515008 7.022012 6.627654 5.553743 11.027649 36 H 6.057247 4.903722 4.051113 2.561355 9.696408 37 H 10.039071 8.014599 8.054807 3.345517 7.736195 38 H 11.859225 9.957878 9.806456 4.102645 5.627230 39 H 13.964180 12.180584 11.887457 5.843177 3.487070 40 H 12.529882 11.279814 10.551518 4.847625 3.489266 41 H 10.106934 8.806838 8.110533 2.454876 5.645766 42 H 3.933511 3.308623 2.067830 4.952367 12.116571 43 H 4.151386 2.776220 2.082902 5.064218 12.354602 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612090 1.516165 0.000000 15 C 4.733865 4.148409 2.692118 1.562800 0.000000 16 C 5.135425 5.062736 3.899768 2.590203 1.481176 17 C 5.873291 5.756841 4.988721 3.820901 2.452508 18 C 6.446928 5.898192 5.303716 4.366319 2.817750 19 C 5.908805 4.980175 4.497921 3.874426 2.430281 20 C 4.962124 3.929152 3.172672 2.669600 1.471204 21 C 5.507348 4.805585 2.594816 1.469419 1.578237 22 C 6.626136 6.180047 3.870022 2.618386 2.688003 23 C 8.501444 8.398475 6.064271 4.790682 4.901798 24 C 8.810889 8.385422 6.021024 4.834206 4.745746 25 C 10.214052 9.657922 7.295283 6.185319 5.980048 26 C 11.294252 10.884065 8.492251 7.339925 7.191218 27 C 12.587412 12.074360 9.688762 8.585268 8.365405 28 C 12.907223 12.178737 9.850790 8.844016 8.517368 29 C 11.982254 11.103912 8.846866 7.919590 7.529618 30 C 10.617994 9.800984 7.521601 6.551884 6.203166 31 C 14.304298 13.514306 11.206614 10.236481 9.873630 32 H 1.080538 3.135850 4.464263 4.895190 5.516721 33 H 3.149724 1.079865 2.881252 4.052963 4.429360 34 H 5.197868 5.478164 4.174150 2.767360 2.220291 35 H 7.509688 6.948075 6.340769 5.367477 3.807618 36 H 5.982679 4.912565 2.752881 2.177942 2.208630 37 H 9.265397 9.315593 7.003101 5.730340 5.880436 38 H 11.218146 11.004194 8.611665 7.405239 7.360571 39 H 13.435036 13.015386 10.612776 9.482983 9.299233 40 H 12.413949 11.378511 9.215763 8.391879 7.930405 41 H 9.946791 8.985442 6.790937 5.916720 5.504292 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891546 3.182354 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330642 0.000000 21 C 2.640149 3.737818 4.070468 3.646716 2.647994 22 C 3.122327 4.173996 4.696525 4.618987 3.883265 23 C 4.786216 5.660614 6.399991 6.679881 6.159910 24 C 4.871957 5.629638 6.067509 6.226510 5.782664 25 C 6.121240 6.705896 6.956773 7.135501 6.839556 26 C 7.173878 7.732660 8.093619 8.394679 8.132283 27 C 8.379950 8.837826 9.065696 9.362238 9.189580 28 C 8.676027 9.047822 9.053173 9.244840 9.144826 29 C 7.835549 8.194411 8.058072 8.123332 8.022605 30 C 6.531813 6.990880 6.951307 6.992684 6.791946 31 C 10.036819 10.337441 10.259361 10.453248 10.421496 32 H 5.687596 6.360056 7.060149 6.670670 5.822037 33 H 5.510831 6.108034 5.998478 4.906502 3.911559 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305244 2.186172 1.088390 2.159200 3.324192 36 H 3.479324 4.391352 4.388036 3.711105 2.720456 37 H 5.619648 6.443300 7.270274 7.651875 7.172023 38 H 7.210806 7.831664 8.374959 8.754487 8.441030 39 H 9.229857 9.681131 9.979875 10.342282 10.178085 40 H 8.337699 8.617806 8.304431 8.276652 8.242224 41 H 5.999934 6.446998 6.264222 6.158290 5.942586 42 H 4.300111 5.231666 5.249865 4.237855 2.939466 43 H 4.683446 5.875085 6.284205 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511396 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339476 7.346274 9.049095 9.481732 10.915905 33 H 5.014359 6.460992 8.788461 8.611995 9.788724 34 H 2.959986 3.087638 4.335750 4.719761 6.058514 35 H 4.902219 5.340560 6.806804 6.389193 7.097598 36 H 1.084787 2.123878 4.473735 3.903869 4.933681 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307097 4.853334 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929257 6.142959 5.894767 4.629056 3.402271 41 H 4.453722 3.723102 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478419 6.206916 7.348780 43 H 3.054079 4.067473 6.032206 6.075722 7.344296 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252099 13.650156 12.783022 11.407897 33 H 11.075738 12.195941 12.177817 11.026681 9.779150 34 H 6.969113 8.247117 8.713388 8.012118 6.689625 35 H 8.171607 9.030368 8.948878 7.984255 7.003393 36 H 6.264250 7.322206 7.297133 6.197559 4.909158 37 H 2.913292 4.249065 5.290680 5.314701 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628225 9.735048 9.742233 8.635561 7.371049 43 H 8.468435 9.671515 9.894812 8.958915 7.647826 31 32 33 34 35 31 C 0.000000 32 H 15.061734 0.000000 33 H 13.464773 4.164851 0.000000 34 H 10.104937 5.615485 6.075233 0.000000 35 H 10.069727 8.092444 6.992946 4.187331 0.000000 36 H 8.611032 6.910831 4.891506 3.968933 5.151655 37 H 6.630390 9.733331 9.761090 5.043112 7.621768 38 H 4.579740 11.774680 11.296378 6.846366 8.505881 39 H 2.672691 14.056938 13.177980 9.017487 9.920766 40 H 2.673502 13.263424 11.200749 8.633121 8.174284 41 H 4.595034 10.788736 8.889283 6.303773 6.365153 42 H 11.044034 5.197641 2.576499 4.785607 6.232283 43 H 11.248701 4.794996 3.549553 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628228 2.245092 0.000000 39 H 8.326095 4.696558 2.451927 0.000000 40 H 6.506339 6.336504 4.950084 4.296197 0.000000 41 H 4.089982 4.788005 4.288778 4.949116 2.476871 42 H 2.499594 7.481379 8.878873 10.711931 8.882039 43 H 3.188509 6.905888 8.533059 10.555706 9.373260 41 42 43 41 H 0.000000 42 H 6.532747 0.000000 43 H 6.992856 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193381 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8023977420 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3317 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1861 1236. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 2 cycles NFock= 2 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 -0.000001074 0.000000087 -0.000000400 2 9 0.000000629 0.000001978 -0.000000380 3 9 0.000001326 -0.000000276 0.000000617 4 8 -0.000000556 -0.000000146 -0.000000183 5 1 -0.000000574 -0.000000098 -0.000000191 6 7 0.000000695 -0.000000446 0.000000352 7 7 -0.000000120 -0.000000309 0.000000064 8 7 0.000000270 -0.000000732 0.000000302 9 7 -0.000000278 -0.000000175 0.000000051 10 7 -0.000000387 -0.000000172 -0.000000123 11 6 0.000000108 -0.000000252 0.000000165 12 6 0.000000825 -0.000000750 0.000000534 13 6 0.000000227 -0.000000851 0.000000310 14 6 0.000000003 -0.000000320 0.000000099 15 6 0.000000518 0.000000343 0.000000026 16 6 0.000000372 0.000000784 -0.000000098 17 6 0.000000480 0.000001300 -0.000000245 18 6 0.000001459 0.000001361 0.000000089 19 6 0.000001610 0.000000564 0.000000390 20 6 0.000001002 0.000000301 0.000000245 21 6 0.000000138 -0.000000307 0.000000131 22 6 -0.000000344 -0.000000123 -0.000000098 23 6 -0.000001172 0.000000203 -0.000000442 24 6 -0.000000686 0.000000010 -0.000000257 25 6 -0.000000629 -0.000000062 -0.000000202 26 6 -0.000000971 0.000000087 -0.000000442 27 6 -0.000000986 -0.000000147 -0.000000405 28 6 -0.000000475 -0.000000154 -0.000000240 29 6 -0.000000031 -0.000000134 -0.000000113 30 6 -0.000000179 -0.000000267 -0.000000039 31 6 -0.000000486 -0.000000041 0.000000212 32 1 -0.000000081 -0.000000006 -0.000000023 33 1 0.000001188 -0.000000951 0.000000705 34 1 -0.000000209 0.000000906 -0.000000354 35 1 0.000001510 0.000001581 0.000000069 36 1 0.000000405 -0.000000604 0.000000338 37 1 -0.000001601 0.000000338 -0.000000676 38 1 -0.000001461 0.000000259 -0.000000570 39 1 -0.000001357 0.000000177 -0.000000491 40 1 0.000000330 -0.000000372 0.000000265 41 1 0.000000202 -0.000000335 0.000000194 42 1 0.000000587 -0.000001036 0.000000519 43 1 -0.000000225 -0.000001212 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001978 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000108 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 DE= -6.82D-12 DEPred=-6.01D-12 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.54205775D-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: 0.29943 0.70057 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 0.00000 -0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 -0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 -0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 -0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 -0.00000 0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 -0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 -0.00000 0.00000 -0.00000 2.77680 R23 2.79902 0.00000 -0.00000 0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 -0.00000 0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 0.00000 2.98244 R26 2.53943 0.00000 -0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 -0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 0.00000 2.54350 R30 2.05676 0.00000 -0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.282594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704794 5.287720 7.303585 2 9 0 -1.133244 7.890887 3.766112 3 9 0 3.822551 9.715672 3.919568 4 8 0 3.136789 5.682800 4.877100 5 1 0 3.383883 5.429996 3.961553 6 7 0 5.344247 7.383682 0.976048 7 7 0 4.519363 5.987263 2.532676 8 7 0 5.005894 7.108951 3.116852 9 7 0 2.010126 7.549716 8.469476 10 7 0 -0.422568 9.362515 15.450293 11 6 0 4.742482 6.202937 1.250445 12 6 0 5.487698 7.927092 2.170920 13 6 0 4.928922 7.269590 4.559368 14 6 0 3.522458 6.995640 5.054913 15 6 0 2.375999 8.048005 4.911723 16 6 0 1.037587 7.525788 4.551412 17 6 0 0.081553 8.356537 4.102329 18 6 0 0.274752 9.788433 4.207884 19 6 0 1.550838 10.215966 4.186930 20 6 0 2.585919 9.400609 4.372429 21 6 0 3.025125 7.624248 6.286459 22 6 0 2.275299 6.935015 7.356405 23 6 0 1.066976 5.490204 8.883087 24 6 0 1.322287 6.746511 9.352207 25 6 0 0.939917 7.292744 10.667433 26 6 0 0.257056 6.517425 11.611052 27 6 0 -0.095550 7.044584 12.840441 28 6 0 0.233031 8.368265 13.148873 29 6 0 0.915332 9.152593 12.215245 30 6 0 1.262955 8.615090 10.987806 31 6 0 -0.129836 8.918736 14.422304 32 1 0 4.461276 5.483664 0.494712 33 1 0 5.921441 8.890540 2.393949 34 1 0 0.833442 6.470090 4.665977 35 1 0 -0.580769 10.406667 4.473330 36 1 0 3.628591 8.430216 6.690198 37 1 0 0.550498 4.677667 9.371308 38 1 0 -0.004364 5.489203 11.389718 39 1 0 -0.624351 6.436119 13.564783 40 1 0 1.169747 10.178614 12.454714 41 1 0 1.791289 9.216154 10.258753 42 1 0 5.264815 8.271482 4.807237 43 1 0 5.590751 6.540369 5.033395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229212 0.000000 3 F 5.961814 5.283303 0.000000 4 O 2.845089 4.933876 4.201332 0.000000 5 H 3.742828 5.147682 4.308272 0.981423 0.000000 6 N 7.594499 7.071040 4.051919 4.794171 4.071014 7 N 5.583255 6.090741 4.038570 2.738710 1.908284 8 N 5.634082 6.222699 2.973154 2.936994 2.482605 9 N 2.563037 5.667346 5.355176 4.202370 5.167378 10 N 9.354062 11.797917 12.292411 11.747414 12.725759 11 C 6.834155 6.610743 4.506639 4.000177 3.129430 12 C 6.900789 6.810494 3.004913 4.229306 3.723961 13 C 4.674777 6.145334 2.759840 2.414663 2.475608 14 C 3.358187 4.913048 2.962708 1.379822 1.914649 15 C 3.713583 3.694848 2.420329 2.484793 2.961862 16 C 3.609511 2.337200 3.598727 2.812352 3.200841 17 C 4.722350 1.343727 3.984434 4.133232 4.414731 18 C 5.646663 2.403809 3.560238 5.049289 5.359416 19 C 5.833082 3.575944 2.341464 4.851924 5.129947 20 C 5.126784 4.059441 1.354107 3.792131 4.070790 21 C 2.870049 4.869834 3.257624 2.401662 3.216929 22 C 1.744090 5.042030 4.683790 2.908120 3.875444 23 C 1.715412 6.065285 7.077025 4.513220 5.439962 24 C 2.543862 6.208357 6.676886 4.944743 5.919674 25 C 3.990067 7.230769 7.727474 6.398916 7.376424 26 C 4.707695 8.084703 9.060931 7.371267 8.335130 27 C 6.081495 9.172595 10.102881 8.701567 9.672022 28 C 6.769286 9.493725 9.994010 9.168739 10.147322 29 C 6.299595 8.785011 8.808362 8.415623 9.384823 30 C 4.983984 7.643240 7.597552 7.032091 8.000712 31 C 8.199165 10.752569 11.250064 10.594954 11.573454 32 H 7.348288 6.913424 5.481559 4.582493 3.630790 33 H 7.407088 7.256082 2.722810 4.920358 4.568583 34 H 3.018978 2.587717 4.475008 2.443318 2.843019 35 H 6.279949 2.671055 4.491476 6.024798 6.383388 36 H 3.735308 5.613932 3.060459 3.328287 4.062845 37 H 2.445412 6.676676 8.112292 5.281770 6.153009 38 H 4.433768 8.072288 9.397417 7.233154 8.164641 39 H 6.778373 9.919138 11.115781 9.496816 10.454677 40 H 7.123290 9.275197 8.949883 9.027837 9.979257 41 H 4.916614 7.243178 6.675388 6.577017 7.518383 42 H 5.273362 6.493378 2.225705 3.351813 3.511001 43 H 4.671569 6.974384 3.801275 2.604186 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631978 6.149755 0.000000 10 N 15.705914 14.236567 13.662376 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204702 14.605938 13 C 3.609113 2.433019 1.453472 4.887412 12.313856 14 C 4.484043 2.893497 2.443257 3.775366 11.367904 15 C 4.974069 3.807957 3.319598 3.611061 10.982776 16 C 5.599174 4.308726 4.240186 4.037032 11.148597 17 C 6.198067 5.269861 5.174628 4.841728 11.403615 18 C 6.475135 5.939018 5.545599 5.117083 11.272064 19 C 5.720276 5.425000 4.768230 5.065573 11.466736 20 C 4.817860 4.332878 3.561523 4.532454 11.479178 21 C 5.799713 4.359284 3.772981 2.408598 9.944044 22 C 7.094273 5.403927 5.045812 1.298885 8.870303 23 C 9.187033 7.245258 7.168325 2.302650 7.767994 24 C 9.313549 7.569925 7.251205 1.377489 6.861097 25 C 10.645626 8.982817 8.577717 2.458129 5.386656 26 C 11.820881 10.043169 9.749503 3.742777 4.826613 27 C 13.056424 11.343076 10.980759 4.877947 3.505863 28 C 13.239019 11.693822 11.180677 5.071966 2.591308 29 C 12.209172 10.805577 10.182825 4.218835 3.507076 30 C 10.881572 9.433922 8.844770 2.834655 4.828398 31 C 14.598760 13.098544 12.548478 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594973 16.203913 33 H 2.148074 3.227087 2.129524 7.349029 14.523682 34 H 5.898948 4.286037 4.496364 4.125141 11.235887 35 H 7.515002 7.022010 6.627652 5.553745 11.027646 36 H 6.057246 4.903722 4.051112 2.561355 9.696408 37 H 10.039071 8.014600 8.054807 3.345516 7.736196 38 H 11.859225 9.957879 9.806456 4.102645 5.627230 39 H 13.964179 12.180586 11.887457 5.843177 3.487070 40 H 12.529880 11.279814 10.551518 4.847625 3.489266 41 H 10.106932 8.806838 8.110533 2.454876 5.645766 42 H 3.933511 3.308623 2.067830 4.952368 12.116572 43 H 4.151386 2.776220 2.082902 5.064219 12.354606 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481591 2.539531 0.000000 14 C 4.073183 3.612089 1.516165 0.000000 15 C 4.733865 4.148407 2.692118 1.562800 0.000000 16 C 5.135423 5.062733 3.899768 2.590203 1.481176 17 C 5.873287 5.756837 4.988720 3.820901 2.452508 18 C 6.446924 5.898187 5.303716 4.366319 2.817750 19 C 5.908802 4.980171 4.497921 3.874426 2.430281 20 C 4.962122 3.929149 3.172672 2.669600 1.471204 21 C 5.507347 4.805584 2.594816 1.469419 1.578237 22 C 6.626136 6.180046 3.870023 2.618386 2.688003 23 C 8.501444 8.398475 6.064272 4.790683 4.901798 24 C 8.810889 8.385422 6.021025 4.834206 4.745745 25 C 10.214052 9.657921 7.295284 6.185319 5.980047 26 C 11.294252 10.884065 8.492252 7.339925 7.191218 27 C 12.587412 12.074359 9.688763 8.585268 8.365404 28 C 12.907222 12.178736 9.850791 8.844016 8.517366 29 C 11.982253 11.103911 8.846867 7.919590 7.529615 30 C 10.617993 9.800982 7.521602 6.551884 6.203163 31 C 14.304297 13.514305 11.206615 10.236482 9.873628 32 H 1.080538 3.135850 4.464263 4.895190 5.516720 33 H 3.149724 1.079865 2.881252 4.052962 4.429358 34 H 5.197867 5.478162 4.174149 2.767360 2.220291 35 H 7.509684 6.948070 6.340769 5.367478 3.807618 36 H 5.982679 4.912564 2.752881 2.177942 2.208630 37 H 9.265398 9.315593 7.003101 5.730341 5.880437 38 H 11.218147 11.004193 8.611665 7.405239 7.360572 39 H 13.435036 13.015385 10.612777 9.482984 9.299233 40 H 12.413948 11.378509 9.215765 8.391879 7.930401 41 H 9.946790 8.985441 6.790938 5.916720 5.504288 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891546 3.182355 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330642 0.000000 21 C 2.640149 3.737819 4.070469 3.646717 2.647994 22 C 3.122327 4.173998 4.696526 4.618988 3.883265 23 C 4.786217 5.660616 6.399993 6.679882 6.159910 24 C 4.871957 5.629639 6.067510 6.226511 5.782663 25 C 6.121239 6.705896 6.956773 7.135501 6.839554 26 C 7.173879 7.732662 8.093621 8.394680 8.132283 27 C 8.379950 8.837827 9.065698 9.362238 9.189579 28 C 8.676025 9.047820 9.053171 9.244838 9.144823 29 C 7.835545 8.194407 8.058068 8.123328 8.022601 30 C 6.531809 6.990877 6.951304 6.992681 6.791943 31 C 10.036816 10.337439 10.259359 10.453245 10.421493 32 H 5.687594 6.360052 7.060145 6.670667 5.822036 33 H 5.510828 6.108029 5.998472 4.906496 3.911555 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305244 2.186172 1.088390 2.159200 3.324192 36 H 3.479324 4.391353 4.388037 3.711106 2.720456 37 H 5.619648 6.443302 7.270276 7.651876 7.172023 38 H 7.210809 7.831668 8.374964 8.754490 8.441031 39 H 9.229858 9.681134 9.979878 10.342283 10.178085 40 H 8.337694 8.617800 8.304425 8.276647 8.242219 41 H 5.999929 6.446992 6.264216 6.158285 5.942581 42 H 4.300111 5.231667 5.249865 4.237855 2.939467 43 H 4.683445 5.875085 6.284205 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475922 5.511396 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339476 7.346274 9.049096 9.481732 10.915905 33 H 5.014357 6.460991 8.788460 8.611994 9.788722 34 H 2.959986 3.087638 4.335750 4.719760 6.058513 35 H 4.902220 5.340562 6.806807 6.389195 7.097599 36 H 1.084787 2.123878 4.473735 3.903869 4.933681 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307097 4.853334 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066915 4.650972 3.402260 40 H 6.929257 6.142959 5.894767 4.629056 3.402271 41 H 4.453722 3.723102 4.037300 2.672251 2.142747 42 H 2.761018 4.149893 6.478419 6.206917 7.348780 43 H 3.054080 4.067474 6.032207 6.075724 7.344298 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252100 13.650156 12.783021 11.407896 33 H 11.075736 12.195939 12.177815 11.026679 9.779148 34 H 6.969113 8.247117 8.713386 8.012114 6.689621 35 H 8.171611 9.030370 8.948877 7.984251 7.003389 36 H 6.264249 7.322205 7.297133 6.197559 4.909159 37 H 2.913292 4.249065 5.290680 5.314701 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628225 9.735048 9.742233 8.635562 7.371050 43 H 8.468436 9.671516 9.894815 8.958919 7.647829 31 32 33 34 35 31 C 0.000000 32 H 15.061734 0.000000 33 H 13.464772 4.164851 0.000000 34 H 10.104934 5.615484 6.075231 0.000000 35 H 10.069725 8.092439 6.992940 4.187331 0.000000 36 H 8.611032 6.910831 4.891505 3.968933 5.151657 37 H 6.630391 9.733333 9.761089 5.043112 7.621771 38 H 4.579740 11.774681 11.296376 6.846368 8.505887 39 H 2.672691 14.056939 13.177979 9.017487 9.920769 40 H 2.673503 13.263422 11.200747 8.633116 8.174277 41 H 4.595034 10.788735 8.889281 6.303768 6.365147 42 H 11.044035 5.197641 2.576499 4.785607 6.232284 43 H 11.248705 4.794995 3.549555 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628228 2.245092 0.000000 39 H 8.326095 4.696558 2.451927 0.000000 40 H 6.506340 6.336504 4.950084 4.296198 0.000000 41 H 4.089983 4.788005 4.288778 4.949116 2.476871 42 H 2.499594 7.481379 8.878872 10.711930 8.882041 43 H 3.188510 6.905888 8.533059 10.555707 9.373265 41 42 43 41 H 0.000000 42 H 6.532749 0.000000 43 H 6.992861 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193382 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8024464387 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2343 1823. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001036 0.000000197 -0.000000412 2 9 0.000000560 0.000001938 -0.000000375 3 9 0.000001390 -0.000000247 0.000000489 4 8 -0.000000539 -0.000000109 -0.000000134 5 1 -0.000000569 -0.000000099 -0.000000200 6 7 0.000000735 -0.000000518 0.000000382 7 7 -0.000000160 -0.000000327 0.000000082 8 7 0.000000281 -0.000000678 0.000000311 9 7 -0.000000206 -0.000000162 -0.000000087 10 7 -0.000000392 -0.000000150 0.000000056 11 6 0.000000174 -0.000000236 0.000000107 12 6 0.000000785 -0.000000740 0.000000498 13 6 0.000000170 -0.000000853 0.000000337 14 6 -0.000000029 -0.000000283 0.000000128 15 6 0.000000388 0.000000121 0.000000067 16 6 0.000000223 0.000000918 -0.000000196 17 6 0.000000886 0.000001403 -0.000000127 18 6 0.000001219 0.000001132 0.000000125 19 6 0.000001254 0.000000926 0.000000259 20 6 0.000001323 0.000000021 0.000000464 21 6 0.000000073 -0.000000313 0.000000128 22 6 -0.000000328 -0.000000126 -0.000000126 23 6 -0.000001189 0.000000124 -0.000000481 24 6 -0.000000707 -0.000000001 -0.000000242 25 6 -0.000000641 -0.000000034 -0.000000209 26 6 -0.000001145 0.000000099 -0.000000360 27 6 -0.000001007 0.000000222 -0.000000340 28 6 -0.000000517 -0.000000089 -0.000000060 29 6 -0.000000095 -0.000000352 0.000000191 30 6 -0.000000083 -0.000000176 0.000000081 31 6 -0.000000323 -0.000000288 -0.000000453 32 1 -0.000000063 -0.000000008 -0.000000004 33 1 0.000001185 -0.000000957 0.000000702 34 1 -0.000000178 0.000000988 -0.000000351 35 1 0.000001637 0.000001542 0.000000044 36 1 0.000000399 -0.000000607 0.000000322 37 1 -0.000001612 0.000000314 -0.000000654 38 1 -0.000001520 0.000000245 -0.000000626 39 1 -0.000001378 0.000000195 -0.000000580 40 1 0.000000395 -0.000000444 0.000000245 41 1 0.000000268 -0.000000352 0.000000188 42 1 0.000000582 -0.000001031 0.000000513 43 1 -0.000000209 -0.000001204 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000042 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= -2.73D-11 DEPred=-9.28D-12 R= 2.94D+00 Trust test= 2.94D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.29827983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.98225 0.01775 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 -0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 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-0.00000 -0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 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 0.000004 0.000004 NO Predicted change in Energy=-2.024157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704795 5.287721 7.303584 2 9 0 -1.133249 7.890889 3.766118 3 9 0 3.822547 9.715670 3.919559 4 8 0 3.136788 5.682800 4.877100 5 1 0 3.383880 5.429997 3.961552 6 7 0 5.344260 7.383675 0.976049 7 7 0 4.519360 5.987264 2.532676 8 7 0 5.005895 7.108951 3.116852 9 7 0 2.010123 7.549719 8.469474 10 7 0 -0.422564 9.362511 15.450295 11 6 0 4.742486 6.202935 1.250445 12 6 0 5.487708 7.927086 2.170921 13 6 0 4.928921 7.269592 4.559367 14 6 0 3.522456 6.995641 5.054912 15 6 0 2.375998 8.048006 4.911721 16 6 0 1.037585 7.525789 4.551412 17 6 0 0.081549 8.356538 4.102332 18 6 0 0.274750 9.788434 4.207888 19 6 0 1.550835 10.215967 4.186931 20 6 0 2.585917 9.400609 4.372426 21 6 0 3.025123 7.624249 6.286457 22 6 0 2.275297 6.935017 7.356403 23 6 0 1.066976 5.490205 8.883086 24 6 0 1.322286 6.746512 9.352206 25 6 0 0.939915 7.292745 10.667432 26 6 0 0.257057 6.517425 11.611052 27 6 0 -0.095548 7.044582 12.840441 28 6 0 0.233032 8.368264 13.148874 29 6 0 0.915330 9.152593 12.215245 30 6 0 1.262952 8.615091 10.987805 31 6 0 -0.129833 8.918733 14.422305 32 1 0 4.461278 5.483663 0.494713 33 1 0 5.921457 8.890532 2.393950 34 1 0 0.833440 6.470091 4.665976 35 1 0 -0.580771 10.406668 4.473337 36 1 0 3.628589 8.430218 6.690197 37 1 0 0.550500 4.677667 9.371308 38 1 0 -0.004361 5.489202 11.389717 39 1 0 -0.624347 6.436116 13.564784 40 1 0 1.169744 10.178615 12.454714 41 1 0 1.791285 9.216157 10.258752 42 1 0 5.264811 8.271485 4.807235 43 1 0 5.590750 6.540373 5.033397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229211 0.000000 3 F 5.961815 5.283302 0.000000 4 O 2.845087 4.933878 4.201332 0.000000 5 H 3.742826 5.147683 4.308269 0.981423 0.000000 6 N 7.594501 7.071059 4.051921 4.794174 4.071017 7 N 5.583252 6.090743 4.038565 2.738709 1.908284 8 N 5.634081 6.222705 2.973153 2.936995 2.482607 9 N 2.563037 5.667340 5.355181 4.202370 5.167377 10 N 9.354062 11.797913 12.292420 11.747413 12.725757 11 C 6.834155 6.610753 4.506636 4.000179 3.129432 12 C 6.900791 6.810509 3.004917 4.229308 3.723964 13 C 4.674776 6.145336 2.759840 2.414663 2.475609 14 C 3.358186 4.913049 2.962708 1.379822 1.914649 15 C 3.713583 3.694848 2.420329 2.484793 2.961860 16 C 3.609511 2.337200 3.598726 2.812354 3.200840 17 C 4.722349 1.343727 3.984433 4.133234 4.414731 18 C 5.646661 2.403808 3.560237 5.049290 5.359416 19 C 5.833081 3.575944 2.341465 4.851925 5.129947 20 C 5.126784 4.059441 1.354107 3.792131 4.070789 21 C 2.870049 4.869832 3.257627 2.401662 3.216929 22 C 1.744089 5.042026 4.683793 2.908119 3.875443 23 C 1.715412 6.065281 7.077028 4.513218 5.439960 24 C 2.543862 6.208351 6.676890 4.944742 5.919673 25 C 3.990067 7.230762 7.727479 6.398915 7.376423 26 C 4.707695 8.084698 9.060936 7.371266 8.335128 27 C 6.081495 9.172590 10.102887 8.701566 9.672020 28 C 6.769286 9.493719 9.994017 9.168738 10.147321 29 C 6.299595 8.785005 8.808369 8.415623 9.384823 30 C 4.983984 7.643233 7.597559 7.032091 8.000711 31 C 8.199164 10.752564 11.250071 10.594952 11.573453 32 H 7.348287 6.913434 5.481554 4.582494 3.630791 33 H 7.407091 7.256101 2.722822 4.920362 4.568586 34 H 3.018979 2.587717 4.475007 2.443320 2.843018 35 H 6.279947 2.671054 4.491476 6.024798 6.383387 36 H 3.735307 5.613930 3.060464 3.328287 4.062845 37 H 2.445412 6.676673 8.112295 5.281769 6.153007 38 H 4.433767 8.072283 9.397421 7.233152 8.164639 39 H 6.778373 9.919133 11.115787 9.496814 10.454675 40 H 7.123290 9.275191 8.949892 9.027837 9.979257 41 H 4.916615 7.243170 6.675396 6.577017 7.518383 42 H 5.273361 6.493377 2.225706 3.351813 3.511002 43 H 4.671567 6.974386 3.801276 2.604187 2.692965 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203382 6.631976 6.149756 0.000000 10 N 15.705918 14.236566 13.662377 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835433 15.436852 12 C 1.320452 2.198062 1.340252 7.204705 14.605942 13 C 3.609113 2.433020 1.453472 4.887411 12.313854 14 C 4.484046 2.893496 2.443258 3.775366 11.367904 15 C 4.974076 3.807954 3.319599 3.611062 10.982779 16 C 5.599185 4.308725 4.240189 4.037031 11.148598 17 C 6.198083 5.269862 5.174633 4.841724 11.403613 18 C 6.475151 5.939019 5.545604 5.117078 11.272062 19 C 5.720289 5.425000 4.768234 5.065570 11.466737 20 C 4.817869 4.332875 3.561525 4.532454 11.479181 21 C 5.799717 4.359282 3.772982 2.408598 9.944045 22 C 7.094276 5.403925 5.045812 1.298885 8.870303 23 C 9.187036 7.245256 7.168324 2.302650 7.767994 24 C 9.313552 7.569923 7.251205 1.377489 6.861097 25 C 10.645630 8.982815 8.577717 2.458129 5.386656 26 C 11.820885 10.043167 9.749503 3.742777 4.826613 27 C 13.056428 11.343074 10.980759 4.877947 3.505862 28 C 13.239023 11.693820 11.180678 5.071967 2.591308 29 C 12.209178 10.805576 10.182826 4.218836 3.507076 30 C 10.881577 9.433921 8.844771 2.834655 4.828398 31 C 14.598764 13.098542 12.548478 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594974 16.203914 33 H 2.148074 3.227087 2.129524 7.349035 14.523688 34 H 5.898958 4.286035 4.496366 4.125140 11.235888 35 H 7.515019 7.022011 6.627657 5.553738 11.027643 36 H 6.057249 4.903721 4.051113 2.561355 9.696409 37 H 10.039073 8.014598 8.054806 3.345517 7.736195 38 H 11.859227 9.957877 9.806455 4.102645 5.627229 39 H 13.964182 12.180583 11.887456 5.843177 3.487070 40 H 12.529886 11.279814 10.551520 4.847625 3.489266 41 H 10.106938 8.806838 8.110534 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952367 12.116572 43 H 4.151385 2.776223 2.082903 5.064217 12.354602 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612092 1.516165 0.000000 15 C 4.733866 4.148415 2.692117 1.562799 0.000000 16 C 5.135428 5.062744 3.899768 2.590204 1.481176 17 C 5.873295 5.756851 4.988721 3.820902 2.452508 18 C 6.446933 5.898202 5.303717 4.366319 2.817750 19 C 5.908808 4.980185 4.497921 3.874426 2.430281 20 C 4.962124 3.929159 3.172672 2.669600 1.471204 21 C 5.507348 4.805588 2.594816 1.469419 1.578237 22 C 6.626137 6.180050 3.870022 2.618386 2.688003 23 C 8.501444 8.398477 6.064270 4.790682 4.901798 24 C 8.810889 8.385425 6.021024 4.834206 4.745746 25 C 10.214053 9.657925 7.295283 6.185319 5.980047 26 C 11.294253 10.884067 8.492251 7.339924 7.191219 27 C 12.587412 12.074362 9.688762 8.585267 8.365405 28 C 12.907223 12.178740 9.850790 8.844016 8.517368 29 C 11.982255 11.103916 8.846867 7.919590 7.529617 30 C 10.617995 9.800987 7.521602 6.551884 6.203165 31 C 14.304298 13.514309 11.206614 10.236481 9.873630 32 H 1.080538 3.135850 4.464264 4.895190 5.516721 33 H 3.149723 1.079865 2.881251 4.052966 4.429368 34 H 5.197871 5.478170 4.174150 2.767360 2.220291 35 H 7.509692 6.948085 6.340769 5.367477 3.807618 36 H 5.982679 4.912567 2.752880 2.177942 2.208630 37 H 9.265397 9.315595 7.003100 5.730340 5.880437 38 H 11.218146 11.004195 8.611663 7.405239 7.360572 39 H 13.435036 13.015388 10.612775 9.482983 9.299234 40 H 12.413950 11.378515 9.215765 8.391880 7.930403 41 H 9.946792 8.985446 6.790939 5.916721 5.504290 42 H 4.147587 2.668041 1.085381 2.173689 2.899328 43 H 3.891547 3.182351 1.092924 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070467 3.646715 2.647994 22 C 3.122326 4.173995 4.696523 4.618986 3.883265 23 C 4.786216 5.660613 6.399990 6.679881 6.159910 24 C 4.871955 5.629635 6.067506 6.226509 5.782664 25 C 6.121238 6.705892 6.956768 7.135499 6.839555 26 C 7.173879 7.732659 8.093618 8.394679 8.132284 27 C 8.379950 8.837825 9.065695 9.362238 9.189581 28 C 8.676025 9.047817 9.053168 9.244838 9.144826 29 C 7.835545 8.194403 8.058064 8.123327 8.022604 30 C 6.531808 6.990873 6.951299 6.992679 6.791944 31 C 10.036817 10.337437 10.259356 10.453245 10.421496 32 H 5.687597 6.360059 7.060152 6.670671 5.822037 33 H 5.510842 6.108047 5.998492 4.906516 3.911569 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391350 4.388034 3.711104 2.720456 37 H 5.619648 6.443300 7.270274 7.651875 7.172023 38 H 7.210808 7.831666 8.374961 8.754489 8.441032 39 H 9.229858 9.681132 9.979876 10.342283 10.178087 40 H 8.337694 8.617797 8.304421 8.276646 8.242222 41 H 5.999927 6.446987 6.264211 6.158282 5.942583 42 H 4.300111 5.231666 5.249864 4.237854 2.939465 43 H 4.683446 5.875086 6.284205 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282123 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511397 4.953722 3.761892 2.419786 30 C 5.117585 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339476 7.346274 9.049096 9.481732 10.915906 33 H 5.014363 6.460996 8.788464 8.611999 9.788728 34 H 2.959986 3.087638 4.335750 4.719759 6.058512 35 H 4.902217 5.340558 6.806803 6.389188 7.097593 36 H 1.084787 2.123878 4.473734 3.903869 4.933682 37 H 4.931775 3.482871 1.079503 2.208198 2.944523 38 H 6.307096 4.853333 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929257 6.142959 5.894767 4.629056 3.402271 41 H 4.453723 3.723102 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478418 6.206917 7.348780 43 H 3.054078 4.067472 6.032204 6.075721 7.344296 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929674 13.252100 13.650157 12.783023 11.407897 33 H 11.075741 12.195945 12.177821 11.026686 9.779155 34 H 6.969113 8.247117 8.713386 8.012114 6.689621 35 H 8.171606 9.030365 8.948872 7.984244 7.003382 36 H 6.264250 7.322205 7.297133 6.197560 4.909160 37 H 2.913292 4.249065 5.290680 5.314701 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628225 9.735048 9.742233 8.635563 7.371051 43 H 8.468433 9.671513 9.894811 8.958916 7.647827 31 32 33 34 35 31 C 0.000000 32 H 15.061734 0.000000 33 H 13.464778 4.164851 0.000000 34 H 10.104934 5.615487 6.075242 0.000000 35 H 10.069720 8.092447 6.992960 4.187331 0.000000 36 H 8.611033 6.910831 4.891510 3.968932 5.151653 37 H 6.630390 9.733332 9.761093 5.043112 7.621768 38 H 4.579740 11.774680 11.296380 6.846367 8.505883 39 H 2.672690 14.056938 13.177983 9.017487 9.920766 40 H 2.673502 13.263424 11.200755 8.633116 8.174271 41 H 4.595034 10.788736 8.889289 6.303767 6.365139 42 H 11.044035 5.197640 2.576499 4.785607 6.232282 43 H 11.248701 4.794997 3.549549 4.771995 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628227 2.245092 0.000000 39 H 8.326095 4.696558 2.451927 0.000000 40 H 6.506341 6.336504 4.950084 4.296197 0.000000 41 H 4.089984 4.788005 4.288778 4.949116 2.476871 42 H 2.499593 7.481378 8.878871 10.711930 8.882042 43 H 3.188507 6.905886 8.533056 10.555703 9.373263 41 42 43 41 H 0.000000 42 H 6.532750 0.000000 43 H 6.992860 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193380 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8023248873 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3058 3014. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3265 3174. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001085 0.000000158 -0.000000399 2 9 0.000000573 0.000001944 -0.000000432 3 9 0.000001380 -0.000000219 0.000000598 4 8 -0.000000585 -0.000000073 -0.000000216 5 1 -0.000000528 -0.000000094 -0.000000150 6 7 0.000000555 -0.000000437 0.000000474 7 7 0.000000012 -0.000000464 0.000000015 8 7 0.000000335 -0.000000602 0.000000356 9 7 -0.000000192 -0.000000173 -0.000000046 10 7 -0.000000399 -0.000000141 -0.000000056 11 6 0.000000129 -0.000000304 0.000000098 12 6 0.000000788 -0.000000667 0.000000454 13 6 0.000000176 -0.000000855 0.000000351 14 6 -0.000000021 -0.000000272 0.000000061 15 6 0.000000481 0.000000174 0.000000134 16 6 0.000000325 0.000000869 -0.000000122 17 6 0.000000643 0.000001289 -0.000000156 18 6 0.000001363 0.000001303 0.000000062 19 6 0.000001613 0.000000544 0.000000345 20 6 0.000001006 0.000000274 0.000000264 21 6 0.000000109 -0.000000260 0.000000105 22 6 -0.000000337 -0.000000111 -0.000000090 23 6 -0.000001197 0.000000161 -0.000000482 24 6 -0.000000701 -0.000000045 -0.000000223 25 6 -0.000000607 -0.000000053 -0.000000220 26 6 -0.000001127 0.000000081 -0.000000357 27 6 -0.000000985 0.000000247 -0.000000347 28 6 -0.000000524 -0.000000048 -0.000000029 29 6 -0.000000118 -0.000000383 0.000000192 30 6 -0.000000084 -0.000000170 0.000000081 31 6 -0.000000332 -0.000000304 -0.000000365 32 1 -0.000000070 -0.000000020 -0.000000021 33 1 0.000001146 -0.000000937 0.000000710 34 1 -0.000000200 0.000000928 -0.000000342 35 1 0.000001541 0.000001595 0.000000067 36 1 0.000000396 -0.000000617 0.000000331 37 1 -0.000001617 0.000000332 -0.000000660 38 1 -0.000001522 0.000000249 -0.000000630 39 1 -0.000001394 0.000000189 -0.000000584 40 1 0.000000393 -0.000000439 0.000000235 41 1 0.000000273 -0.000000357 0.000000180 42 1 0.000000586 -0.000001053 0.000000523 43 1 -0.000000199 -0.000001240 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001944 RMS 0.000000633 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 0.000000057 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= 2.59D-11 DEPred=-2.02D-12 R=-1.28D+01 Trust test=-1.28D+01 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06576 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-4.94801237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988010D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 -0.00000 0.00000 0.00000 0.00000 2.95327 R22 2.77680 0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 -0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95975 -0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 -0.00000 0.00000 0.00000 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-0.00000 -0.00030 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00058 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13995 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D105 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000014 0.000004 NO Predicted change in Energy=-1.500035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704793 5.287719 7.303586 2 9 0 -1.133235 7.890882 3.766095 3 9 0 3.822559 9.715677 3.919588 4 8 0 3.136791 5.682800 4.877101 5 1 0 3.383891 5.429993 3.961556 6 7 0 5.344221 7.383692 0.976046 7 7 0 4.519373 5.987257 2.532679 8 7 0 5.005893 7.108952 3.116852 9 7 0 2.010129 7.549714 8.469479 10 7 0 -0.422572 9.362518 15.450291 11 6 0 4.742477 6.202937 1.250446 12 6 0 5.487674 7.927102 2.170918 13 6 0 4.928925 7.269588 4.559369 14 6 0 3.522461 6.995639 5.054916 15 6 0 2.376002 8.048005 4.911726 16 6 0 1.037592 7.525787 4.551411 17 6 0 0.081560 8.356534 4.102319 18 6 0 0.274757 9.788429 4.207872 19 6 0 1.550842 10.215965 4.186927 20 6 0 2.585923 9.400610 4.372435 21 6 0 3.025127 7.624246 6.286461 22 6 0 2.275301 6.935014 7.356407 23 6 0 1.066975 5.490204 8.883088 24 6 0 1.322289 6.746509 9.352209 25 6 0 0.939918 7.292743 10.667435 26 6 0 0.257049 6.517427 11.611051 27 6 0 -0.095557 7.044587 12.840439 28 6 0 0.233031 8.368265 13.148874 29 6 0 0.915339 9.152590 12.215249 30 6 0 1.262964 8.615086 10.987811 31 6 0 -0.129837 8.918738 14.422303 32 1 0 4.461274 5.483662 0.494715 33 1 0 5.921404 8.890557 2.393944 34 1 0 0.833447 6.470089 4.665977 35 1 0 -0.580768 10.406663 4.473311 36 1 0 3.628593 8.430215 6.690201 37 1 0 0.550497 4.677667 9.371309 38 1 0 -0.004376 5.489207 11.389715 39 1 0 -0.624365 6.436124 13.564779 40 1 0 1.169760 10.178610 12.454720 41 1 0 1.791304 9.216149 10.258760 42 1 0 5.264820 8.271479 4.807239 43 1 0 5.590754 6.540365 5.033392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229216 0.000000 3 F 5.961811 5.283306 0.000000 4 O 2.845090 4.933871 4.201334 0.000000 5 H 3.742830 5.147679 4.308280 0.981423 0.000000 6 N 7.594492 7.071000 4.051920 4.794164 4.071008 7 N 5.583258 6.090737 4.038587 2.738712 1.908285 8 N 5.634083 6.222685 2.973159 2.936993 2.482603 9 N 2.563037 5.667359 5.355166 4.202370 5.167379 10 N 9.354062 11.797932 12.292395 11.747414 12.725759 11 C 6.834153 6.610721 4.506652 4.000174 3.129427 12 C 6.900784 6.810458 3.004906 4.229299 3.723955 13 C 4.674779 6.145329 2.759839 2.414663 2.475605 14 C 3.358188 4.913046 2.962707 1.379822 1.914650 15 C 3.713583 3.694848 2.420329 2.484793 2.961866 16 C 3.609512 2.337200 3.598730 2.812350 3.200843 17 C 4.722354 1.343727 3.984437 4.133229 4.414730 18 C 5.646667 2.403808 3.560239 5.049287 5.359417 19 C 5.833085 3.575945 2.341464 4.851924 5.129950 20 C 5.126784 4.059441 1.354107 3.792131 4.070795 21 C 2.870049 4.869837 3.257617 2.401662 3.216930 22 C 1.744089 5.042037 4.683783 2.908120 3.875445 23 C 1.715412 6.065295 7.077019 4.513221 5.439963 24 C 2.543862 6.208370 6.676877 4.944744 5.919676 25 C 3.990067 7.230784 7.727462 6.398917 7.376426 26 C 4.707696 8.084715 9.060919 7.371269 8.335132 27 C 6.081496 9.172607 10.102868 8.701569 9.672024 28 C 6.769286 9.493741 9.993995 9.168739 10.147323 29 C 6.299595 8.785031 8.808347 8.415623 9.384824 30 C 4.983984 7.643260 7.597539 7.032091 8.000712 31 C 8.199164 10.752585 11.250048 10.594954 11.573455 32 H 7.348286 6.913404 5.481575 4.582490 3.630788 33 H 7.407081 7.256037 2.722786 4.920351 4.568576 34 H 3.018978 2.587716 4.475012 2.443316 2.843022 35 H 6.279955 2.671054 4.491476 6.024797 6.383389 36 H 3.735308 5.613936 3.060446 3.328286 4.062845 37 H 2.445412 6.676686 8.112287 5.281772 6.153011 38 H 4.433768 8.072295 9.397408 7.233156 8.164643 39 H 6.778373 9.919147 11.115768 9.496817 10.454678 40 H 7.123290 9.275219 8.949868 9.027837 9.979257 41 H 4.916614 7.243201 6.675374 6.577016 7.518383 42 H 5.273364 6.493377 2.225702 3.351813 3.511000 43 H 4.671573 6.974379 3.801274 2.604185 2.692954 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203370 6.631981 6.149755 0.000000 10 N 15.705904 14.236570 13.662375 7.611572 0.000000 11 C 1.353356 1.319247 2.091345 7.835430 15.436848 12 C 1.320452 2.198062 1.340252 7.204694 14.605930 13 C 3.609113 2.433018 1.453472 4.887413 12.313857 14 C 4.484036 2.893501 2.443256 3.775366 11.367903 15 C 4.974054 3.807964 3.319596 3.611062 10.982774 16 C 5.599149 4.308730 4.240179 4.037036 11.148599 17 C 6.198033 5.269861 5.174617 4.841738 11.403624 18 C 6.475100 5.939019 5.545590 5.117095 11.272074 19 C 5.720249 5.425006 4.768224 5.065579 11.466739 20 C 4.817844 4.332887 3.561521 4.532452 11.479172 21 C 5.799705 4.359287 3.772980 2.408598 9.944043 22 C 7.094265 5.403930 5.045811 1.298885 8.870302 23 C 9.187026 7.245261 7.168326 2.302650 7.767994 24 C 9.313542 7.569928 7.251205 1.377489 6.861096 25 C 10.645618 8.982820 8.577717 2.458129 5.386656 26 C 11.820874 10.043173 9.749504 3.742777 4.826613 27 C 13.056417 11.343080 10.980760 4.877947 3.505862 28 C 13.239010 11.693824 11.180677 5.071966 2.591307 29 C 12.209164 10.805580 10.182824 4.218835 3.507075 30 C 10.881564 9.433925 8.844769 2.834655 4.828397 31 C 14.598751 13.098546 12.548477 6.472233 1.157322 32 H 2.149742 2.100067 3.132696 8.594972 16.203911 33 H 2.148074 3.227087 2.129525 7.349018 14.523670 34 H 5.898927 4.286040 4.496358 4.125143 11.235888 35 H 7.514966 7.022011 6.627643 5.553761 11.027664 36 H 6.057240 4.903725 4.051112 2.561354 9.696407 37 H 10.039064 8.014603 8.054808 3.345517 7.736196 38 H 11.859219 9.957884 9.806458 4.102645 5.627229 39 H 13.964172 12.180589 11.887458 5.843177 3.487070 40 H 12.529871 11.279816 10.551516 4.847624 3.489265 41 H 10.106923 8.806840 8.110530 2.454876 5.645765 42 H 3.933512 3.308623 2.067830 4.952369 12.116573 43 H 4.151390 2.776212 2.082902 5.064223 12.354611 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481591 2.539532 0.000000 14 C 4.073181 3.612081 1.516165 0.000000 15 C 4.733862 4.148391 2.692119 1.562801 0.000000 16 C 5.135413 5.062710 3.899766 2.590202 1.481175 17 C 5.873270 5.756805 4.988717 3.820900 2.452508 18 C 6.446910 5.898155 5.303715 4.366319 2.817750 19 C 5.908794 4.980144 4.497921 3.874427 2.430283 20 C 4.962121 3.929130 3.172673 2.669601 1.471204 21 C 5.507346 4.805576 2.594817 1.469419 1.578237 22 C 6.626134 6.180039 3.870024 2.618386 2.688003 23 C 8.501442 8.398469 6.064274 4.790684 4.901798 24 C 8.810887 8.385415 6.021026 4.834207 4.745745 25 C 10.214050 9.657914 7.295286 6.185319 5.980046 26 C 11.294251 10.884059 8.492255 7.339926 7.191216 27 C 12.587410 12.074353 9.688766 8.585268 8.365402 28 C 12.907220 12.178728 9.850793 8.844016 8.517365 29 C 11.982251 11.103903 8.846868 7.919589 7.529615 30 C 10.617991 9.800974 7.521602 6.551883 6.203164 31 C 14.304294 13.514297 11.206616 10.236481 9.873626 32 H 1.080538 3.135850 4.464263 4.895189 5.516720 33 H 3.149724 1.079865 2.881253 4.052952 4.429334 34 H 5.197859 5.478142 4.174147 2.767359 2.220290 35 H 7.509667 6.948038 6.340770 5.367479 3.807619 36 H 5.982678 4.912558 2.752883 2.177941 2.208629 37 H 9.265396 9.315588 7.003104 5.730342 5.880437 38 H 11.218145 11.004189 8.611669 7.405241 7.360570 39 H 13.435035 13.015380 10.612780 9.482984 9.299231 40 H 12.413945 11.378500 9.215764 8.391878 7.930401 41 H 9.946787 8.985432 6.790937 5.916719 5.504290 42 H 4.147588 2.668043 1.085381 2.173690 2.899332 43 H 3.891544 3.182362 1.092924 2.117917 3.552804 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349249 1.330643 0.000000 21 C 2.640150 3.737822 4.070474 3.646720 2.647993 22 C 3.122330 4.174004 4.696534 4.618992 3.883264 23 C 4.786219 5.660623 6.400000 6.679887 6.159909 24 C 4.871960 5.629648 6.067521 6.226516 5.782662 25 C 6.121243 6.705907 6.956785 7.135506 6.839552 26 C 7.173881 7.732669 8.093629 8.394683 8.132279 27 C 8.379951 8.837835 9.065706 9.362241 9.189575 28 C 8.676028 9.047831 9.053183 9.244843 9.144819 29 C 7.835551 8.194421 8.058084 8.123336 8.022599 30 C 6.531815 6.990892 6.951320 6.992690 6.791941 31 C 10.036818 10.337448 10.259370 10.453249 10.421488 32 H 5.687588 6.360039 7.060133 6.670663 5.822039 33 H 5.510797 6.107988 5.998428 4.906456 3.911524 34 H 1.081342 2.107538 3.396082 3.843922 3.427141 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479324 4.391356 4.388043 3.711110 2.720454 37 H 5.619651 6.443308 7.270283 7.651880 7.172022 38 H 7.210809 7.831672 8.374968 8.754490 8.441027 39 H 9.229858 9.681139 9.979884 10.342284 10.178080 40 H 8.337700 8.617816 8.304443 8.276656 8.242217 41 H 5.999937 6.447009 6.264237 6.158296 5.942581 42 H 4.300112 5.231667 5.249868 4.237859 2.939470 43 H 4.683444 5.875082 6.284205 5.526973 4.200819 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539525 1.474584 0.000000 26 C 6.102341 4.727548 3.025384 2.507904 1.399226 27 C 7.282122 5.975583 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475922 5.511396 4.953722 3.761892 2.419786 30 C 5.117584 4.127295 3.772686 2.484007 1.398425 31 C 8.821646 7.723130 6.623452 5.703779 4.229334 32 H 6.339475 7.346272 9.049095 9.481731 10.915904 33 H 5.014345 6.460980 8.788452 8.611984 9.788712 34 H 2.959985 3.087639 4.335752 4.719762 6.058515 35 H 4.902228 5.340573 6.806818 6.389210 7.097617 36 H 1.084787 2.123878 4.473735 3.903869 4.933681 37 H 4.931776 3.482872 1.079503 2.208198 2.944523 38 H 6.307097 4.853334 2.725981 2.737202 2.160120 39 H 8.228264 6.870286 5.066915 4.650972 3.402260 40 H 6.929256 6.142958 5.894767 4.629055 3.402270 41 H 4.453721 3.723101 4.037300 2.672251 2.142747 42 H 2.761020 4.149894 6.478421 6.206919 7.348782 43 H 3.054083 4.067478 6.032211 6.075728 7.344303 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398294 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717406 2.452735 1.433986 2.453196 3.718580 32 H 11.929673 13.252098 13.650155 12.783020 11.407895 33 H 11.075727 12.195930 12.177804 11.026667 9.779136 34 H 6.969113 8.247117 8.713388 8.012118 6.689625 35 H 8.171624 9.030384 8.948896 7.984275 7.003414 36 H 6.264250 7.322205 7.297132 6.197558 4.909157 37 H 2.913293 4.249066 5.290681 5.314701 4.315549 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628228 9.735051 9.742235 8.635563 7.371050 43 H 8.468443 9.671523 9.894820 8.958922 7.647832 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464760 4.164852 0.000000 34 H 10.104935 5.615478 6.075205 0.000000 35 H 10.069742 8.092426 6.992895 4.187331 0.000000 36 H 8.611031 6.910831 4.891495 3.968932 5.151667 37 H 6.630391 9.733331 9.761082 5.043113 7.621781 38 H 4.579740 11.774680 11.296369 6.846366 8.505895 39 H 2.672690 14.056937 13.177970 9.017486 9.920780 40 H 2.673502 13.263421 11.200734 8.633120 8.174305 41 H 4.595033 10.788734 8.889267 6.303773 6.365176 42 H 11.044036 5.197642 2.576501 4.785607 6.232288 43 H 11.248710 4.794991 3.549567 4.771992 7.304084 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628229 2.245093 0.000000 39 H 8.326096 4.696559 2.451927 0.000000 40 H 6.506338 6.336504 4.950084 4.296197 0.000000 41 H 4.089980 4.788005 4.288778 4.949116 2.476871 42 H 2.499596 7.481381 8.878877 10.711934 8.882040 43 H 3.188515 6.905893 8.533068 10.555715 9.373267 41 42 43 41 H 0.000000 42 H 6.532748 0.000000 43 H 6.992861 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193384 0.0637133 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8026763750 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000006 -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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 319. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1941 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3317 1218. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 4 cycles NFock= 4 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 -0.000001028 0.000000091 -0.000000462 2 9 0.000000476 0.000001880 -0.000000337 3 9 0.000001388 -0.000000277 0.000000460 4 8 -0.000000510 -0.000000130 -0.000000084 5 1 -0.000000587 0.000000008 -0.000000148 6 7 0.000000872 -0.000000478 0.000000245 7 7 -0.000000261 -0.000000294 0.000000156 8 7 0.000000296 -0.000000761 0.000000180 9 7 -0.000000305 -0.000000120 0.000000039 10 7 -0.000000354 -0.000000201 -0.000000033 11 6 0.000000174 -0.000000132 0.000000193 12 6 0.000000739 -0.000000829 0.000000536 13 6 0.000000132 -0.000000824 0.000000339 14 6 -0.000000054 -0.000000437 0.000000123 15 6 0.000000430 0.000000178 0.000000084 16 6 0.000000130 0.000000909 -0.000000266 17 6 0.000001038 0.000001522 -0.000000156 18 6 0.000001189 0.000001046 0.000000127 19 6 0.000001190 0.000001097 0.000000266 20 6 0.000001337 -0.000000074 0.000000540 21 6 0.000000113 -0.000000340 0.000000103 22 6 -0.000000389 -0.000000183 -0.000000049 23 6 -0.000001159 0.000000223 -0.000000508 24 6 -0.000000645 0.000000062 -0.000000265 25 6 -0.000000644 -0.000000019 -0.000000216 26 6 -0.000001058 0.000000108 -0.000000511 27 6 -0.000001089 -0.000000107 -0.000000416 28 6 -0.000000479 -0.000000176 -0.000000205 29 6 0.000000064 -0.000000122 -0.000000054 30 6 -0.000000114 -0.000000316 -0.000000046 31 6 -0.000000499 -0.000000021 0.000000119 32 1 -0.000000049 -0.000000011 -0.000000003 33 1 0.000001206 -0.000000983 0.000000700 34 1 -0.000000162 0.000000945 -0.000000362 35 1 0.000001664 0.000001532 0.000000042 36 1 0.000000414 -0.000000602 0.000000333 37 1 -0.000001593 0.000000321 -0.000000676 38 1 -0.000001493 0.000000257 -0.000000593 39 1 -0.000001386 0.000000182 -0.000000519 40 1 0.000000391 -0.000000394 0.000000285 41 1 0.000000250 -0.000000353 0.000000225 42 1 0.000000576 -0.000001000 0.000000516 43 1 -0.000000210 -0.000001178 0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000072 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= 2.59D-11 DEPred=-1.50D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-7.13045753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988007D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95327 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28107 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 -0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 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2.09840 A44 2.18862 -0.00000 0.00000 -0.00000 -0.00000 2.18862 A45 2.02805 0.00000 0.00000 0.00000 0.00000 2.02806 A46 2.15008 -0.00000 0.00000 -0.00000 -0.00000 2.15008 A47 1.93211 0.00000 0.00000 0.00000 0.00000 1.93212 A48 1.93849 0.00000 0.00000 0.00000 0.00000 1.93849 A49 1.98904 0.00000 0.00000 0.00000 0.00000 1.98904 A50 2.19543 -0.00000 0.00000 -0.00000 -0.00000 2.19543 A51 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A52 1.93426 0.00000 0.00000 0.00000 0.00000 1.93426 A53 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A54 2.24818 -0.00000 0.00000 -0.00000 -0.00000 2.24818 A55 1.99302 0.00000 0.00000 -0.00000 -0.00000 1.99302 A56 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A57 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A58 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A59 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A60 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A61 2.10898 0.00000 0.00000 0.00000 0.00000 2.10898 A62 2.10098 -0.00000 0.00000 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-2.56499 D41 2.45231 -0.00000 0.00000 0.00001 0.00001 2.45231 D42 -0.07057 -0.00000 0.00000 0.00000 0.00000 -0.07057 D43 0.09847 0.00000 0.00000 -0.00000 -0.00000 0.09847 D44 2.66864 0.00000 0.00000 -0.00000 -0.00000 2.66864 D45 -2.35732 0.00000 0.00000 -0.00000 -0.00000 -2.35732 D46 0.21285 0.00000 0.00000 -0.00000 -0.00000 0.21285 D47 -2.86659 -0.00000 0.00000 -0.00001 -0.00001 -2.86659 D48 0.28901 -0.00000 0.00000 -0.00000 -0.00000 0.28901 D49 -0.27284 -0.00000 0.00000 -0.00000 -0.00000 -0.27285 D50 2.88276 0.00000 0.00000 -0.00000 -0.00000 2.88276 D51 2.30173 -0.00000 0.00000 -0.00001 -0.00001 2.30173 D52 -0.82585 -0.00000 0.00000 -0.00000 -0.00000 -0.82586 D53 0.05895 0.00000 0.00000 0.00001 0.00001 0.05896 D54 3.05692 0.00000 0.00000 0.00001 0.00001 3.05693 D55 -2.49215 0.00000 0.00000 0.00001 0.00001 -2.49214 D56 0.50582 0.00000 0.00000 0.00000 0.00000 0.50583 D57 1.22437 0.00000 0.00000 0.00001 0.00001 1.22438 D58 -2.06084 -0.00000 0.00000 0.00001 0.00001 -2.06083 D59 -0.20589 0.00000 0.00000 0.00000 0.00000 -0.20589 D60 -2.56108 0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 -0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 -0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02055 0.00000 0.00000 0.00000 0.00000 -0.02055 D66 2.92548 -0.00000 0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 -0.00000 0.00000 -0.00000 -0.00000 -2.83982 D68 0.48939 -0.00000 0.00000 -0.00000 -0.00000 0.48938 D69 0.49329 0.00000 0.00000 0.00000 0.00000 0.49329 D70 -2.46068 0.00000 0.00000 -0.00000 -0.00000 -2.46069 D71 -0.26551 -0.00000 0.00000 0.00000 0.00000 -0.26550 D72 2.67514 0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74838 -0.00000 0.00000 -0.00001 -0.00001 2.74838 D74 -0.24435 0.00000 0.00000 -0.00000 -0.00000 -0.24435 D75 -0.10660 0.00000 0.00000 0.00002 0.00002 -0.10659 D76 3.00915 0.00000 0.00000 0.00001 0.00001 3.00917 D77 1.22913 0.00000 0.00000 0.00001 0.00001 1.22914 D78 -1.93830 0.00000 0.00000 0.00001 0.00001 -1.93829 D79 -2.70131 0.00000 0.00000 0.00001 0.00001 -2.70129 D80 0.41445 0.00000 0.00000 0.00001 0.00001 0.41446 D81 0.00641 -0.00000 0.00000 0.00000 0.00000 0.00641 D82 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D83 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D84 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D85 -3.12582 0.00000 0.00000 0.00004 0.00004 -3.12578 D86 0.01582 0.00000 0.00000 0.00004 0.00004 0.01586 D87 0.01611 0.00000 0.00000 0.00004 0.00004 0.01615 D88 -3.12543 0.00000 0.00000 0.00004 0.00004 -3.12539 D89 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D90 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D92 -3.13984 0.00000 0.00000 0.00001 0.00001 -3.13983 D93 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D94 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.477376D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704802 5.287714 7.303588 2 9 0 -1.133242 7.890915 3.766126 3 9 0 3.822565 9.715668 3.919575 4 8 0 3.136781 5.682797 4.877095 5 1 0 3.383865 5.429998 3.961545 6 7 0 5.344251 7.383676 0.976044 7 7 0 4.519341 5.987265 2.532667 8 7 0 5.005889 7.108944 3.116847 9 7 0 2.010126 7.549714 8.469475 10 7 0 -0.422587 9.362519 15.450284 11 6 0 4.742466 6.202940 1.250437 12 6 0 5.487709 7.927079 2.170920 13 6 0 4.928922 7.269578 4.559364 14 6 0 3.522458 6.995634 5.054912 15 6 0 2.376006 8.048008 4.911728 16 6 0 1.037589 7.525800 4.551420 17 6 0 0.081559 8.356556 4.102340 18 6 0 0.274768 9.788449 4.207897 19 6 0 1.550856 10.215976 4.186943 20 6 0 2.585933 9.400612 4.372438 21 6 0 3.025132 7.624241 6.286461 22 6 0 2.275303 6.935011 7.356406 23 6 0 1.066982 5.490200 8.883088 24 6 0 1.322289 6.746508 9.352207 25 6 0 0.939915 7.292742 10.667431 26 6 0 0.257093 6.517410 11.611067 27 6 0 -0.095517 7.044570 12.840454 28 6 0 0.233020 8.368266 13.148867 29 6 0 0.915282 9.152608 12.215222 30 6 0 1.262910 8.615103 10.987785 31 6 0 -0.129851 8.918739 14.422296 32 1 0 4.461249 5.483675 0.494701 33 1 0 5.921468 8.890520 2.393952 34 1 0 0.833437 6.470103 4.665984 35 1 0 -0.580750 10.406688 4.473345 36 1 0 3.628604 8.430205 6.690201 37 1 0 0.550503 4.677663 9.371310 38 1 0 -0.004288 5.489174 11.389749 39 1 0 -0.624286 6.436094 13.564810 40 1 0 1.169663 10.178641 12.454677 41 1 0 1.791215 9.216178 10.258719 42 1 0 5.264821 8.271467 4.807235 43 1 0 5.590748 6.540351 5.033387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229224 0.000000 3 F 5.961816 5.283303 0.000000 4 O 2.845087 4.933875 4.201333 0.000000 5 H 3.742827 5.147675 4.308270 0.981423 0.000000 6 N 7.594501 7.071051 4.051924 4.794175 4.071017 7 N 5.583251 6.090731 4.038565 2.738708 1.908283 8 N 5.634080 6.222698 2.973153 2.936994 2.482607 9 N 2.563037 5.667333 5.355174 4.202371 5.167378 10 N 9.354062 11.797890 12.292407 11.747415 12.725759 11 C 6.834155 6.610741 4.506637 4.000178 3.129432 12 C 6.900791 6.810505 3.004921 4.229309 3.723964 13 C 4.674773 6.145333 2.759840 2.414663 2.475610 14 C 3.358185 4.913047 2.962708 1.379821 1.914649 15 C 3.713588 3.694847 2.420329 2.484794 2.961859 16 C 3.609520 2.337200 3.598728 2.812353 3.200836 17 C 4.722361 1.343727 3.984434 4.133232 4.414724 18 C 5.646673 2.403808 3.560238 5.049290 5.359410 19 C 5.833091 3.575945 2.341465 4.851926 5.129944 20 C 5.126789 4.059440 1.354107 3.792131 4.070787 21 C 2.870049 4.869833 3.257624 2.401662 3.216929 22 C 1.744089 5.042027 4.683789 2.908120 3.875443 23 C 1.715412 6.065288 7.077026 4.513219 5.439960 24 C 2.543862 6.208349 6.676884 4.944743 5.919674 25 C 3.990067 7.230754 7.727471 6.398916 7.376424 26 C 4.707695 8.084717 9.060933 7.371265 8.335128 27 C 6.081495 9.172601 10.102882 8.701566 9.672021 28 C 6.769286 9.493701 9.994006 9.168739 10.147322 29 C 6.299595 8.784961 8.808353 8.415625 9.384824 30 C 4.983984 7.643190 7.597544 7.032093 8.000713 31 C 8.199165 10.752543 11.250060 10.594954 11.573454 32 H 7.348288 6.913418 5.481555 4.582493 3.630790 33 H 7.407091 7.256101 2.722827 4.920362 4.568587 34 H 3.018986 2.587716 4.475009 2.443320 2.843016 35 H 6.279962 2.671053 4.491476 6.024798 6.383382 36 H 3.735305 5.613931 3.060459 3.328287 4.062845 37 H 2.445412 6.676681 8.112293 5.281769 6.153008 38 H 4.433767 8.072331 9.397423 7.233150 8.164638 39 H 6.778373 9.919161 11.115784 9.496814 10.454675 40 H 7.123290 9.275127 8.949871 9.027841 9.979259 41 H 4.916615 7.243103 6.675375 6.577021 7.518385 42 H 5.273357 6.493377 2.225704 3.351813 3.511002 43 H 4.671562 6.974383 3.801275 2.604186 2.692966 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631976 6.149756 0.000000 10 N 15.705918 14.236567 13.662380 7.611573 0.000000 11 C 1.353356 1.319247 2.091344 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204706 14.605944 13 C 3.609113 2.433020 1.453472 4.887414 12.313862 14 C 4.484046 2.893494 2.443257 3.775366 11.367905 15 C 4.974075 3.807950 3.319597 3.611057 10.982770 16 C 5.599182 4.308718 4.240185 4.037023 11.148583 17 C 6.198076 5.269850 5.174626 4.841718 11.403595 18 C 6.475142 5.939007 5.545597 5.117074 11.272044 19 C 5.720283 5.424992 4.768230 5.065567 11.466722 20 C 4.817867 4.332870 3.561522 4.532449 11.479169 21 C 5.799716 4.359280 3.772981 2.408598 9.944045 22 C 7.094276 5.403923 5.045811 1.298885 8.870303 23 C 9.187036 7.245255 7.168324 2.302650 7.767994 24 C 9.313552 7.569922 7.251206 1.377489 6.861097 25 C 10.645629 8.982815 8.577718 2.458129 5.386656 26 C 11.820884 10.043165 9.749500 3.742777 4.826613 27 C 13.056427 11.343073 10.980757 4.877947 3.505863 28 C 13.239022 11.693820 11.180680 5.071967 2.591308 29 C 12.209177 10.805578 10.182832 4.218836 3.507076 30 C 10.881576 9.433923 8.844776 2.834655 4.828398 31 C 14.598764 13.098543 12.548481 6.472234 1.157322 32 H 2.149742 2.100067 3.132695 8.594972 16.203911 33 H 2.148074 3.227087 2.129524 7.349036 14.523691 34 H 5.898959 4.286032 4.496365 4.125130 11.235871 35 H 7.515009 7.021999 6.627650 5.553737 11.027624 36 H 6.057248 4.903719 4.051112 2.561357 9.696412 37 H 10.039074 8.014597 8.054806 3.345516 7.736195 38 H 11.859227 9.957873 9.806449 4.102644 5.627230 39 H 13.964182 12.180581 11.887453 5.843177 3.487070 40 H 12.529885 11.279817 10.551528 4.847625 3.489266 41 H 10.106937 8.806841 8.110543 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952370 12.116579 43 H 4.151384 2.776224 2.082903 5.064225 12.354617 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612093 1.516165 0.000000 15 C 4.733863 4.148415 2.692118 1.562800 0.000000 16 C 5.135422 5.062743 3.899767 2.590203 1.481175 17 C 5.873284 5.756847 4.988719 3.820901 2.452508 18 C 6.446920 5.898197 5.303715 4.366319 2.817750 19 C 5.908799 4.980182 4.497921 3.874427 2.430283 20 C 4.962120 3.929158 3.172672 2.669601 1.471204 21 C 5.507347 4.805588 2.594816 1.469419 1.578237 22 C 6.626136 6.180050 3.870023 2.618385 2.688002 23 C 8.501444 8.398477 6.064270 4.790682 4.901799 24 C 8.810888 8.385425 6.021026 4.834206 4.745743 25 C 10.214052 9.657925 7.295287 6.185319 5.980042 26 C 11.294252 10.884066 8.492247 7.339923 7.191222 27 C 12.587412 12.074361 9.688760 8.585267 8.365406 28 C 12.907222 12.178741 9.850796 8.844016 8.517360 29 C 11.982253 11.103919 8.846879 7.919592 7.529600 30 C 10.617994 9.800990 7.521614 6.551886 6.203148 31 C 14.304297 13.514311 11.206621 10.236482 9.873622 32 H 1.080538 3.135850 4.464264 4.895189 5.516717 33 H 3.149723 1.079865 2.881251 4.052968 4.429370 34 H 5.197870 5.478172 4.174150 2.767360 2.220290 35 H 7.509678 6.948080 6.340769 5.367478 3.807618 36 H 5.982678 4.912567 2.752881 2.177942 2.208630 37 H 9.265398 9.315596 7.003099 5.730340 5.880438 38 H 11.218146 11.004192 8.611653 7.405236 7.360584 39 H 13.435036 13.015386 10.612770 9.482981 9.299240 40 H 12.413948 11.378520 9.215782 8.391882 7.930381 41 H 9.946791 8.985452 6.790958 5.916724 5.504264 42 H 4.147587 2.668041 1.085381 2.173689 2.899329 43 H 3.891548 3.182350 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371378 1.345964 0.000000 20 C 2.438097 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737818 4.070470 3.646718 2.647994 22 C 3.122325 4.173996 4.696526 4.618988 3.883265 23 C 4.786219 5.660620 6.399997 6.679887 6.159911 24 C 4.871951 5.629633 6.067506 6.226509 5.782661 25 C 6.121230 6.705886 6.956763 7.135494 6.839549 26 C 7.173887 7.732675 8.093636 8.394691 8.132288 27 C 8.379953 8.837834 9.065706 9.362245 9.189582 28 C 8.676012 9.047803 9.053155 9.244826 9.144816 29 C 7.835517 8.194367 8.058027 8.123298 8.022583 30 C 6.531780 6.990836 6.951262 6.992651 6.791924 31 C 10.036802 10.337420 10.259340 10.453232 10.421484 32 H 5.687590 6.360046 7.060137 6.670661 5.822031 33 H 5.510843 6.108047 5.998491 4.906516 3.911572 34 H 1.081342 2.107538 3.396083 3.843922 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391352 4.388038 3.711108 2.720456 37 H 5.619651 6.443307 7.270282 7.651881 7.172025 38 H 7.210833 7.831704 8.375001 8.754516 8.441046 39 H 9.229870 9.681154 9.979900 10.342299 10.178094 40 H 8.337654 8.617743 8.304364 8.276601 8.242193 41 H 5.999883 6.446928 6.264148 6.158233 5.942550 42 H 4.300111 5.231665 5.249864 4.237855 2.939466 43 H 4.683445 5.875084 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511396 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623452 5.703780 4.229335 32 H 6.339474 7.346273 9.049096 9.481731 10.915904 33 H 5.014364 6.460997 8.788464 8.612000 9.788729 34 H 2.959984 3.087634 4.335749 4.719752 6.058501 35 H 4.902222 5.340563 6.806814 6.389192 7.097590 36 H 1.084787 2.123878 4.473734 3.903870 4.933683 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894767 4.629056 3.402271 41 H 4.453724 3.723102 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478417 6.206918 7.348783 43 H 3.054079 4.067475 6.032204 6.075726 7.344304 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252099 13.650154 12.783018 11.407893 33 H 11.075739 12.195944 12.177823 11.026691 9.779160 34 H 6.969117 8.247116 8.713371 8.012086 6.689592 35 H 8.171631 9.030382 8.948858 7.984202 7.003341 36 H 6.264247 7.322204 7.297136 6.197567 4.909167 37 H 2.913292 4.249065 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628220 9.735046 9.742239 8.635576 7.371063 43 H 8.468428 9.671512 9.894824 8.958941 7.647851 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464780 4.164851 0.000000 34 H 10.104918 5.615484 6.075245 0.000000 35 H 10.069703 8.092430 6.992959 4.187330 0.000000 36 H 8.611036 6.910829 4.891510 3.968931 5.151660 37 H 6.630390 9.733332 9.761093 5.043112 7.621779 38 H 4.579740 11.774681 11.296375 6.846388 8.505933 39 H 2.672691 14.056938 13.177981 9.017495 9.920799 40 H 2.673503 13.263418 11.200762 8.633078 8.174203 41 H 4.595034 10.788731 8.889297 6.303725 6.365068 42 H 11.044041 5.197640 2.576499 4.785607 6.232283 43 H 11.248715 4.794998 3.549547 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628221 2.245093 0.000000 39 H 8.326092 4.696558 2.451927 0.000000 40 H 6.506350 6.336504 4.950084 4.296198 0.000000 41 H 4.089997 4.788004 4.288778 4.949116 2.476871 42 H 2.499593 7.481377 8.878860 10.711923 8.882060 43 H 3.188509 6.905885 8.533039 10.555695 9.373297 41 42 43 41 H 0.000000 42 H 6.532771 0.000000 43 H 6.992897 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193385 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8026094950 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000023 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3225. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2396 2000. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3225. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2158 415. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001075 0.000000154 -0.000000386 2 9 0.000000479 0.000001906 -0.000000459 3 9 0.000001284 -0.000000326 0.000000591 4 8 -0.000000681 -0.000000093 -0.000000167 5 1 -0.000000492 -0.000000105 -0.000000148 6 7 0.000000630 -0.000000530 0.000000463 7 7 -0.000000099 -0.000000402 0.000000006 8 7 0.000000439 -0.000000568 0.000000398 9 7 -0.000000163 -0.000000244 -0.000000012 10 7 -0.000000299 -0.000000285 -0.000000335 11 6 0.000000121 -0.000000320 0.000000045 12 6 0.000000789 -0.000000634 0.000000523 13 6 0.000000100 -0.000000856 0.000000254 14 6 0.000000111 -0.000000188 0.000000004 15 6 0.000000445 0.000000181 0.000000078 16 6 0.000000392 0.000000799 -0.000000132 17 6 0.000000636 0.000001349 -0.000000072 18 6 0.000001372 0.000001297 0.000000048 19 6 0.000001746 0.000000490 0.000000384 20 6 0.000001051 0.000000378 0.000000219 21 6 0.000000023 -0.000000246 0.000000193 22 6 -0.000000347 -0.000000074 -0.000000097 23 6 -0.000001195 0.000000180 -0.000000436 24 6 -0.000000717 -0.000000027 -0.000000267 25 6 -0.000000625 -0.000000048 -0.000000203 26 6 -0.000001084 0.000000136 -0.000000376 27 6 -0.000000991 0.000000203 -0.000000366 28 6 -0.000000497 -0.000000107 -0.000000131 29 6 -0.000000081 -0.000000361 0.000000162 30 6 -0.000000122 -0.000000228 0.000000064 31 6 -0.000000460 -0.000000116 0.000000026 32 1 -0.000000069 -0.000000015 -0.000000029 33 1 0.000001178 -0.000000935 0.000000703 34 1 -0.000000192 0.000000910 -0.000000359 35 1 0.000001504 0.000001623 0.000000091 36 1 0.000000396 -0.000000592 0.000000300 37 1 -0.000001613 0.000000316 -0.000000664 38 1 -0.000001541 0.000000240 -0.000000626 39 1 -0.000001406 0.000000204 -0.000000565 40 1 0.000000389 -0.000000431 0.000000263 41 1 0.000000277 -0.000000345 0.000000189 42 1 0.000000589 -0.000001042 0.000000524 43 1 -0.000000204 -0.000001249 0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000635 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 0.000000044 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= -3.64D-11 DEPred=-2.48D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.62869513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988009D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95975 -0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 -0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 -0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 0.00000 0.00000 0.00000 0.00000 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2.45231 D42 -0.07057 0.00000 0.00000 -0.00000 -0.00000 -0.07057 D43 0.09847 -0.00000 0.00000 0.00000 0.00000 0.09847 D44 2.66864 0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35732 -0.00000 0.00000 0.00000 0.00000 -2.35732 D46 0.21285 -0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86659 0.00000 0.00000 -0.00000 -0.00000 -2.86659 D48 0.28901 0.00000 0.00000 -0.00000 -0.00000 0.28901 D49 -0.27285 -0.00000 0.00000 -0.00000 -0.00000 -0.27285 D50 2.88276 -0.00000 0.00000 -0.00000 -0.00000 2.88275 D51 2.30173 -0.00000 0.00000 -0.00000 -0.00000 2.30172 D52 -0.82586 -0.00000 0.00000 -0.00000 -0.00000 -0.82586 D53 0.05896 0.00000 0.00000 0.00000 0.00000 0.05896 D54 3.05693 0.00000 0.00000 0.00000 0.00000 3.05693 D55 -2.49214 0.00000 0.00000 0.00000 0.00000 -2.49214 D56 0.50583 0.00000 0.00000 0.00000 0.00000 0.50583 D57 1.22438 0.00000 0.00000 0.00000 0.00000 1.22439 D58 -2.06083 0.00000 0.00000 0.00000 0.00000 -2.06083 D59 -0.20589 0.00000 0.00000 0.00000 0.00000 -0.20589 D60 -2.56108 0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 0.00000 0.00000 -0.00000 -0.00000 -0.03896 D63 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13520 D64 -0.20196 0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02055 -0.00000 0.00000 -0.00000 -0.00000 -0.02055 D66 2.92548 0.00000 0.00000 0.00000 0.00000 2.92548 D67 -2.83982 0.00000 0.00000 0.00000 0.00000 -2.83982 D68 0.48938 0.00000 0.00000 0.00000 0.00000 0.48939 D69 0.49329 -0.00000 0.00000 0.00000 0.00000 0.49329 D70 -2.46069 -0.00000 0.00000 0.00000 0.00000 -2.46068 D71 -0.26550 -0.00000 0.00000 -0.00000 -0.00000 -0.26551 D72 2.67514 -0.00000 0.00000 -0.00000 -0.00000 2.67514 D73 2.74838 0.00000 0.00000 -0.00000 -0.00000 2.74838 D74 -0.24435 0.00000 0.00000 0.00000 0.00000 -0.24435 D75 -0.10659 -0.00000 0.00000 -0.00001 -0.00001 -0.10659 D76 3.00917 0.00000 0.00000 -0.00000 -0.00000 3.00916 D77 1.22914 -0.00000 0.00000 -0.00001 -0.00001 1.22914 D78 -1.93829 -0.00000 0.00000 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0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D105 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000008 0.000004 NO Predicted change in Energy=-3.046104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704798 5.287716 7.303586 2 9 0 -1.133242 7.890908 3.766122 3 9 0 3.822562 9.715668 3.919571 4 8 0 3.136783 5.682798 4.877097 5 1 0 3.383874 5.429996 3.961548 6 7 0 5.344244 7.383680 0.976045 7 7 0 4.519351 5.987262 2.532670 8 7 0 5.005892 7.108945 3.116849 9 7 0 2.010128 7.549714 8.469476 10 7 0 -0.422585 9.362519 15.450284 11 6 0 4.742470 6.202939 1.250439 12 6 0 5.487701 7.927085 2.170919 13 6 0 4.928923 7.269580 4.559365 14 6 0 3.522458 6.995636 5.054912 15 6 0 2.376005 8.048006 4.911726 16 6 0 1.037589 7.525797 4.551417 17 6 0 0.081558 8.356551 4.102338 18 6 0 0.274765 9.788445 4.207896 19 6 0 1.550852 10.215973 4.186940 20 6 0 2.585930 9.400611 4.372435 21 6 0 3.025130 7.624243 6.286460 22 6 0 2.275302 6.935012 7.356405 23 6 0 1.066980 5.490201 8.883088 24 6 0 1.322290 6.746508 9.352207 25 6 0 0.939916 7.292742 10.667432 26 6 0 0.257084 6.517414 11.611063 27 6 0 -0.095527 7.044574 12.840450 28 6 0 0.233022 8.368266 13.148868 29 6 0 0.915296 9.152604 12.215228 30 6 0 1.262924 8.615099 10.987791 31 6 0 -0.129849 8.918739 14.422297 32 1 0 4.461256 5.483671 0.494705 33 1 0 5.921453 8.890529 2.393950 34 1 0 0.833439 6.470099 4.665980 35 1 0 -0.580754 10.406683 4.473345 36 1 0 3.628600 8.430208 6.690200 37 1 0 0.550500 4.677664 9.371309 38 1 0 -0.004308 5.489182 11.389741 39 1 0 -0.624305 6.436101 13.564802 40 1 0 1.169686 10.178634 12.454687 41 1 0 1.791237 9.216171 10.258729 42 1 0 5.264822 8.271470 4.807237 43 1 0 5.590750 6.540354 5.033389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229220 0.000000 3 F 5.961815 5.283303 0.000000 4 O 2.845088 4.933876 4.201332 0.000000 5 H 3.742828 5.147681 4.308271 0.981423 0.000000 6 N 7.594499 7.071042 4.051917 4.794172 4.071015 7 N 5.583253 6.090737 4.038567 2.738709 1.908284 8 N 5.634081 6.222699 2.973153 2.936995 2.482606 9 N 2.563037 5.667339 5.355176 4.202370 5.167378 10 N 9.354062 11.797895 12.292409 11.747415 12.725759 11 C 6.834155 6.610741 4.506636 4.000178 3.129431 12 C 6.900789 6.810497 3.004913 4.229307 3.723962 13 C 4.674775 6.145334 2.759840 2.414663 2.475608 14 C 3.358186 4.913048 2.962708 1.379822 1.914649 15 C 3.713586 3.694848 2.420330 2.484793 2.961860 16 C 3.609517 2.337200 3.598727 2.812352 3.200840 17 C 4.722357 1.343727 3.984434 4.133232 4.414730 18 C 5.646668 2.403808 3.560238 5.049289 5.359415 19 C 5.833086 3.575944 2.341465 4.851924 5.129946 20 C 5.126787 4.059441 1.354107 3.792131 4.070789 21 C 2.870049 4.869833 3.257625 2.401662 3.216929 22 C 1.744089 5.042028 4.683790 2.908120 3.875443 23 C 1.715412 6.065287 7.077027 4.513219 5.439961 24 C 2.543862 6.208352 6.676886 4.944743 5.919674 25 C 3.990067 7.230759 7.727473 6.398916 7.376424 26 C 4.707695 8.084714 9.060934 7.371266 8.335129 27 C 6.081495 9.172599 10.102883 8.701567 9.672021 28 C 6.769286 9.493707 9.994009 9.168739 10.147322 29 C 6.299595 8.784975 8.808357 8.415625 9.384824 30 C 4.983984 7.643204 7.597548 7.032093 8.000713 31 C 8.199164 10.752548 11.250062 10.594954 11.573454 32 H 7.348288 6.913420 5.481555 4.582493 3.630790 33 H 7.407089 7.256088 2.722814 4.920360 4.568584 34 H 3.018984 2.587717 4.475008 2.443319 2.843019 35 H 6.279955 2.671054 4.491476 6.024798 6.383387 36 H 3.735307 5.613931 3.060459 3.328287 4.062845 37 H 2.445412 6.676679 8.112294 5.281770 6.153009 38 H 4.433767 8.072320 9.397423 7.233151 8.164639 39 H 6.778373 9.919154 11.115785 9.496814 10.454675 40 H 7.123290 9.275146 8.949876 9.027840 9.979259 41 H 4.916615 7.243124 6.675380 6.577020 7.518385 42 H 5.273359 6.493379 2.225707 3.351813 3.511001 43 H 4.671564 6.974384 3.801276 2.604185 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203378 6.631977 6.149756 0.000000 10 N 15.705914 14.236568 13.662379 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436850 12 C 1.320452 2.198062 1.340252 7.204703 14.605940 13 C 3.609113 2.433019 1.453472 4.887413 12.313860 14 C 4.484043 2.893496 2.443257 3.775366 11.367905 15 C 4.974068 3.807953 3.319597 3.611059 10.982771 16 C 5.599175 4.308723 4.240186 4.037027 11.148586 17 C 6.198068 5.269857 5.174628 4.841721 11.403597 18 C 6.475135 5.939014 5.545599 5.117076 11.272046 19 C 5.720276 5.424996 4.768230 5.065568 11.466724 20 C 4.817859 4.332874 3.561522 4.532451 11.479171 21 C 5.799713 4.359282 3.772981 2.408598 9.944045 22 C 7.094273 5.403925 5.045812 1.298885 8.870302 23 C 9.187033 7.245257 7.168325 2.302650 7.767993 24 C 9.313549 7.569924 7.251206 1.377489 6.861097 25 C 10.645626 8.982816 8.577718 2.458129 5.386656 26 C 11.820881 10.043168 9.749501 3.742777 4.826613 27 C 13.056424 11.343075 10.980758 4.877947 3.505862 28 C 13.239019 11.693822 11.180679 5.071967 2.591308 29 C 12.209173 10.805579 10.182830 4.218836 3.507075 30 C 10.881573 9.433924 8.844775 2.834655 4.828397 31 C 14.598760 13.098544 12.548480 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594972 16.203911 33 H 2.148074 3.227087 2.129524 7.349031 14.523686 34 H 5.898950 4.286034 4.496364 4.125136 11.235876 35 H 7.515002 7.022006 6.627652 5.553737 11.027624 36 H 6.057246 4.903721 4.051112 2.561356 9.696411 37 H 10.039071 8.014599 8.054807 3.345517 7.736195 38 H 11.859224 9.957876 9.806451 4.102644 5.627230 39 H 13.964179 12.180583 11.887454 5.843177 3.487070 40 H 12.529881 11.279817 10.551525 4.847625 3.489265 41 H 10.106934 8.806841 8.110540 2.454877 5.645766 42 H 3.933511 3.308623 2.067830 4.952369 12.116577 43 H 4.151386 2.776221 2.082903 5.064223 12.354615 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612090 1.516165 0.000000 15 C 4.733862 4.148409 2.692118 1.562799 0.000000 16 C 5.135421 5.062736 3.899768 2.590203 1.481175 17 C 5.873285 5.756840 4.988720 3.820901 2.452508 18 C 6.446921 5.898190 5.303716 4.366318 2.817750 19 C 5.908799 4.980174 4.497921 3.874426 2.430282 20 C 4.962119 3.929150 3.172673 2.669600 1.471204 21 C 5.507347 4.805585 2.594816 1.469419 1.578237 22 C 6.626135 6.180047 3.870023 2.618386 2.688002 23 C 8.501444 8.398475 6.064271 4.790682 4.901799 24 C 8.810888 8.385423 6.021025 4.834206 4.745744 25 C 10.214051 9.657923 7.295286 6.185319 5.980044 26 C 11.294252 10.884064 8.492249 7.339924 7.191221 27 C 12.587411 12.074359 9.688761 8.585267 8.365406 28 C 12.907222 12.178738 9.850795 8.844017 8.517362 29 C 11.982253 11.103915 8.846877 7.919592 7.529605 30 C 10.617993 9.800987 7.521611 6.551886 6.203154 31 C 14.304296 13.514307 11.206620 10.236482 9.873624 32 H 1.080538 3.135850 4.464264 4.895189 5.516717 33 H 3.149724 1.079865 2.881252 4.052964 4.429361 34 H 5.197866 5.478165 4.174150 2.767360 2.220291 35 H 7.509680 6.948073 6.340769 5.367477 3.807618 36 H 5.982678 4.912564 2.752881 2.177942 2.208630 37 H 9.265397 9.315594 7.003100 5.730341 5.880438 38 H 11.218146 11.004191 8.611656 7.405237 7.360581 39 H 13.435035 13.015384 10.612772 9.482982 9.299238 40 H 12.413948 11.378515 9.215778 8.391882 7.930387 41 H 9.946790 8.985447 6.790953 5.916723 5.504272 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891547 3.182354 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737818 4.070468 3.646716 2.647994 22 C 3.122326 4.173996 4.696525 4.618987 3.883265 23 C 4.786218 5.660617 6.399995 6.679884 6.159911 24 C 4.871954 5.629634 6.067506 6.226508 5.782662 25 C 6.121233 6.705888 6.956765 7.135495 6.839551 26 C 7.173886 7.732671 8.093630 8.394687 8.132287 27 C 8.379952 8.837831 9.065702 9.362242 9.189581 28 C 8.676016 9.047806 9.053157 9.244828 9.144818 29 C 7.835525 8.194377 8.058036 8.123305 8.022589 30 C 6.531789 6.990847 6.951272 6.992658 6.791930 31 C 10.036806 10.337423 10.259342 10.453234 10.421487 32 H 5.687590 6.360048 7.060140 6.670662 5.822032 33 H 5.510833 6.108035 5.998478 4.906502 3.911559 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479323 4.391351 4.388036 3.711105 2.720455 37 H 5.619650 6.443304 7.270278 7.651878 7.172024 38 H 7.210827 7.831693 8.374989 8.754508 8.441042 39 H 9.229867 9.681147 9.979892 10.342293 10.178091 40 H 8.337666 8.617758 8.304378 8.276612 8.242200 41 H 5.999897 6.446945 6.264166 6.158247 5.942560 42 H 4.300112 5.231668 5.249866 4.237857 2.939468 43 H 4.683446 5.875085 6.284205 5.526972 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445944 6.306961 5.213025 4.269805 2.795349 29 C 6.475923 5.511397 4.953722 3.761892 2.419786 30 C 5.117586 4.127295 3.772686 2.484007 1.398425 31 C 8.821647 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346273 9.049095 9.481731 10.915904 33 H 5.014359 6.460992 8.788461 8.611996 9.788725 34 H 2.959985 3.087637 4.335751 4.719757 6.058507 35 H 4.902219 5.340561 6.806809 6.389190 7.097590 36 H 1.084787 2.123878 4.473735 3.903870 4.933683 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307096 4.853333 2.725980 2.737202 2.160120 39 H 8.228264 6.870286 5.066914 4.650972 3.402260 40 H 6.929258 6.142959 5.894766 4.629056 3.402271 41 H 4.453723 3.723102 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478418 6.206918 7.348783 43 H 3.054080 4.067475 6.032205 6.075725 7.344302 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929674 13.252099 13.650154 12.783019 11.407894 33 H 11.075736 12.195940 12.177819 11.026686 9.779154 34 H 6.969118 8.247119 8.713377 8.012096 6.689602 35 H 8.171622 9.030375 8.948859 7.984211 7.003351 36 H 6.264248 7.322205 7.297135 6.197565 4.909165 37 H 2.913292 4.249065 5.290680 5.314700 4.315548 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628222 9.735046 9.742238 8.635572 7.371060 43 H 8.468430 9.671514 9.894822 8.958936 7.647846 31 32 33 34 35 31 C 0.000000 32 H 15.061732 0.000000 33 H 13.464775 4.164852 0.000000 34 H 10.104924 5.615481 6.075235 0.000000 35 H 10.069704 8.092434 6.992946 4.187331 0.000000 36 H 8.611035 6.910829 4.891506 3.968932 5.151656 37 H 6.630390 9.733332 9.761091 5.043114 7.621774 38 H 4.579740 11.774681 11.296374 6.846384 8.505918 39 H 2.672690 14.056938 13.177978 9.017495 9.920786 40 H 2.673502 13.263419 11.200756 8.633090 8.174219 41 H 4.595033 10.788732 8.889290 6.303739 6.365086 42 H 11.044040 5.197641 2.576500 4.785607 6.232285 43 H 11.248713 4.794997 3.549553 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628223 2.245093 0.000000 39 H 8.326093 4.696558 2.451927 0.000000 40 H 6.506348 6.336504 4.950084 4.296197 0.000000 41 H 4.089993 4.788004 4.288778 4.949116 2.476871 42 H 2.499594 7.481378 8.878864 10.711925 8.882055 43 H 3.188511 6.905886 8.533044 10.555699 9.373289 41 42 43 41 H 0.000000 42 H 6.532765 0.000000 43 H 6.992887 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193385 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8026810309 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3435 1154. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1184 247. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 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 -0.000001046 0.000000116 -0.000000427 2 9 0.000000550 0.000001922 -0.000000350 3 9 0.000001329 -0.000000292 0.000000547 4 8 -0.000000516 -0.000000127 -0.000000168 5 1 -0.000000593 -0.000000070 -0.000000153 6 7 0.000000822 -0.000000403 0.000000238 7 7 -0.000000148 -0.000000269 0.000000176 8 7 0.000000280 -0.000000759 0.000000125 9 7 -0.000000256 -0.000000110 -0.000000009 10 7 -0.000000448 -0.000000076 0.000000191 11 6 0.000000154 -0.000000204 0.000000275 12 6 0.000000715 -0.000000823 0.000000590 13 6 0.000000156 -0.000000829 0.000000281 14 6 -0.000000039 -0.000000415 0.000000153 15 6 0.000000466 0.000000344 0.000000056 16 6 0.000000288 0.000000843 -0.000000166 17 6 0.000000758 0.000001377 -0.000000209 18 6 0.000001292 0.000001170 0.000000082 19 6 0.000001514 0.000000862 0.000000295 20 6 0.000001115 0.000000075 0.000000426 21 6 0.000000121 -0.000000320 0.000000115 22 6 -0.000000344 -0.000000169 -0.000000077 23 6 -0.000001177 0.000000169 -0.000000494 24 6 -0.000000680 -0.000000004 -0.000000238 25 6 -0.000000637 -0.000000021 -0.000000202 26 6 -0.000001092 0.000000079 -0.000000460 27 6 -0.000001063 -0.000000087 -0.000000394 28 6 -0.000000483 -0.000000150 -0.000000210 29 6 0.000000028 -0.000000150 -0.000000025 30 6 -0.000000092 -0.000000268 -0.000000000 31 6 -0.000000385 -0.000000178 -0.000000175 32 1 -0.000000068 -0.000000016 -0.000000022 33 1 0.000001200 -0.000000985 0.000000689 34 1 -0.000000189 0.000000946 -0.000000353 35 1 0.000001569 0.000001573 0.000000065 36 1 0.000000393 -0.000000615 0.000000328 37 1 -0.000001593 0.000000343 -0.000000686 38 1 -0.000001483 0.000000279 -0.000000585 39 1 -0.000001370 0.000000186 -0.000000524 40 1 0.000000364 -0.000000402 0.000000265 41 1 0.000000229 -0.000000345 0.000000205 42 1 0.000000588 -0.000001017 0.000000521 43 1 -0.000000230 -0.000001181 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000633 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 0.000000055 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= -4.37D-11 DEPred=-3.05D-12 R= 1.43D+01 Trust test= 1.43D+01 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-5.72409030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988010D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28107 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 -0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 0.00000 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-0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00001 -0.00001 3.13994 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.292511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704811 5.287706 7.303591 2 9 0 -1.133237 7.890962 3.766145 3 9 0 3.822592 9.715660 3.919584 4 8 0 3.136765 5.682794 4.877088 5 1 0 3.383840 5.429998 3.961533 6 7 0 5.344249 7.383669 0.976040 7 7 0 4.519312 5.987265 2.532653 8 7 0 5.005883 7.108930 3.116841 9 7 0 2.010129 7.549708 8.469475 10 7 0 -0.422622 9.362527 15.450268 11 6 0 4.742440 6.202944 1.250425 12 6 0 5.487719 7.927062 2.170918 13 6 0 4.928923 7.269555 4.559359 14 6 0 3.522457 6.995626 5.054910 15 6 0 2.376016 8.048012 4.911735 16 6 0 1.037593 7.525821 4.551432 17 6 0 0.081571 8.356588 4.102356 18 6 0 0.274796 9.788480 4.207915 19 6 0 1.550889 10.215992 4.186957 20 6 0 2.585957 9.400616 4.372448 21 6 0 3.025142 7.624232 6.286463 22 6 0 2.275309 6.935004 7.356407 23 6 0 1.066989 5.490193 8.883091 24 6 0 1.322294 6.746502 9.352208 25 6 0 0.939914 7.292738 10.667430 26 6 0 0.257161 6.517382 11.611096 27 6 0 -0.095459 7.044545 12.840479 28 6 0 0.233003 8.368268 13.148859 29 6 0 0.915198 9.152633 12.215184 30 6 0 1.262836 8.615125 10.987752 31 6 0 -0.129878 8.918744 14.422284 32 1 0 4.461207 5.483690 0.494685 33 1 0 5.921498 8.890492 2.393957 34 1 0 0.833428 6.470127 4.665997 35 1 0 -0.580714 10.406728 4.473366 36 1 0 3.628625 8.430187 6.690206 37 1 0 0.550506 4.677658 9.371311 38 1 0 -0.004157 5.489124 11.389805 39 1 0 -0.624174 6.436050 13.564858 40 1 0 1.169521 10.178687 12.454614 41 1 0 1.791090 9.216218 10.258664 42 1 0 5.264836 8.271439 4.807236 43 1 0 5.590742 6.540317 5.033375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229242 0.000000 3 F 5.961818 5.283305 0.000000 4 O 2.845084 4.933874 4.201331 0.000000 5 H 3.742825 5.147670 4.308267 0.981423 0.000000 6 N 7.594503 7.071058 4.051922 4.794178 4.071020 7 N 5.583247 6.090720 4.038555 2.738706 1.908282 8 N 5.634076 6.222697 2.973149 2.936995 2.482608 9 N 2.563037 5.667320 5.355173 4.202372 5.167378 10 N 9.354062 11.797848 12.292405 11.747418 12.725760 11 C 6.834155 6.610736 4.506629 4.000179 3.129432 12 C 6.900791 6.810515 3.004923 4.229312 3.723968 13 C 4.674766 6.145333 2.759839 2.414663 2.475611 14 C 3.358183 4.913047 2.962707 1.379822 1.914648 15 C 3.713594 3.694848 2.420330 2.484794 2.961856 16 C 3.609532 2.337200 3.598729 2.812353 3.200833 17 C 4.722378 1.343727 3.984435 4.133231 4.414719 18 C 5.646691 2.403808 3.560238 5.049289 5.359405 19 C 5.833104 3.575945 2.341464 4.851924 5.129938 20 C 5.126797 4.059441 1.354107 3.792130 4.070783 21 C 2.870049 4.869832 3.257624 2.401663 3.216929 22 C 1.744090 5.042026 4.683790 2.908120 3.875443 23 C 1.715412 6.065296 7.077028 4.513217 5.439959 24 C 2.543862 6.208342 6.676885 4.944743 5.919673 25 C 3.990067 7.230737 7.727471 6.398917 7.376424 26 C 4.707695 8.084749 9.060940 7.371263 8.335127 27 C 6.081495 9.172619 10.102888 8.701565 9.672019 28 C 6.769286 9.493669 9.994005 9.168741 10.147323 29 C 6.299595 8.784883 8.808344 8.415629 9.384827 30 C 4.983984 7.643113 7.597534 7.032097 8.000715 31 C 8.199165 10.752504 11.250058 10.594957 11.573456 32 H 7.348288 6.913408 5.481545 4.582493 3.630790 33 H 7.407093 7.256118 2.722838 4.920366 4.568591 34 H 3.018995 2.587716 4.475011 2.443320 2.843016 35 H 6.279982 2.671052 4.491476 6.024798 6.383377 36 H 3.735303 5.613931 3.060459 3.328287 4.062845 37 H 2.445413 6.676690 8.112295 5.281768 6.153007 38 H 4.433767 8.072412 9.397437 7.233145 8.164634 39 H 6.778372 9.919208 11.115794 9.496811 10.454672 40 H 7.123290 9.275013 8.949856 9.027847 9.979263 41 H 4.916615 7.242982 6.675356 6.577028 7.518389 42 H 5.273350 6.493379 2.225707 3.351813 3.511003 43 H 4.671549 6.974382 3.801275 2.604184 2.692966 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355049 0.000000 9 N 8.203383 6.631974 6.149758 0.000000 10 N 15.705921 14.236568 13.662386 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436852 12 C 1.320452 2.198062 1.340252 7.204710 14.605952 13 C 3.609113 2.433020 1.453472 4.887418 12.313873 14 C 4.484048 2.893491 2.443257 3.775367 11.367908 15 C 4.974079 3.807942 3.319596 3.611051 10.982759 16 C 5.599190 4.308711 4.240186 4.037012 11.148558 17 C 6.198081 5.269839 5.174625 4.841707 11.403563 18 C 6.475144 5.938993 5.545594 5.117067 11.272016 19 C 5.720282 5.424978 4.768224 5.065563 11.466705 20 C 4.817867 4.332859 3.561518 4.532446 11.479159 21 C 5.799718 4.359277 3.772980 2.408598 9.944047 22 C 7.094278 5.403921 5.045811 1.298885 8.870304 23 C 9.187038 7.245252 7.168322 2.302650 7.767994 24 C 9.313555 7.569920 7.251206 1.377489 6.861097 25 C 10.645632 8.982814 8.577720 2.458129 5.386657 26 C 11.820885 10.043160 9.749495 3.742776 4.826614 27 C 13.056429 11.343069 10.980754 4.877947 3.505863 28 C 13.239026 11.693821 11.180684 5.071967 2.591308 29 C 12.209181 10.805582 10.182842 4.218836 3.507076 30 C 10.881580 9.433926 8.844787 2.834656 4.828399 31 C 14.598767 13.098544 12.548486 6.472235 1.157322 32 H 2.149742 2.100067 3.132696 8.594969 16.203908 33 H 2.148074 3.227087 2.129524 7.349043 14.523703 34 H 5.898970 4.286029 4.496369 4.125115 11.235843 35 H 7.515010 7.021985 6.627646 5.553730 11.027589 36 H 6.057249 4.903716 4.051111 2.561361 9.696419 37 H 10.039076 8.014595 8.054804 3.345516 7.736194 38 H 11.859227 9.957864 9.806437 4.102643 5.627230 39 H 13.964183 12.180575 11.887446 5.843177 3.487070 40 H 12.529890 11.279824 10.551544 4.847627 3.489266 41 H 10.106943 8.806848 8.110561 2.454879 5.645767 42 H 3.933511 3.308623 2.067830 4.952373 12.116591 43 H 4.151382 2.776227 2.082903 5.064232 12.354638 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612096 1.516165 0.000000 15 C 4.733861 4.148422 2.692118 1.562800 0.000000 16 C 5.135421 5.062753 3.899768 2.590203 1.481175 17 C 5.873278 5.756856 4.988720 3.820900 2.452508 18 C 6.446911 5.898203 5.303715 4.366319 2.817750 19 C 5.908788 4.980185 4.497921 3.874427 2.430283 20 C 4.962112 3.929163 3.172672 2.669600 1.471204 21 C 5.507346 4.805591 2.594815 1.469419 1.578237 22 C 6.626135 6.180053 3.870022 2.618385 2.688001 23 C 8.501444 8.398479 6.064266 4.790680 4.901802 24 C 8.810888 8.385428 6.021027 4.834206 4.745741 25 C 10.214051 9.657930 7.295290 6.185320 5.980038 26 C 11.294251 10.884066 8.492239 7.339921 7.191231 27 C 12.587411 12.074363 9.688756 8.585265 8.365411 28 C 12.907222 12.178747 9.850804 8.844018 8.517351 29 C 11.982254 11.103930 8.846900 7.919596 7.529578 30 C 10.617994 9.801001 7.521635 6.551891 6.203125 31 C 14.304298 13.514318 11.206631 10.236485 9.873612 32 H 1.080538 3.135850 4.464264 4.895187 5.516712 33 H 3.149724 1.079865 2.881251 4.052973 4.429382 34 H 5.197874 5.478184 4.174151 2.767360 2.220290 35 H 7.509669 6.948086 6.340769 5.367478 3.807619 36 H 5.982676 4.912568 2.752881 2.177942 2.208630 37 H 9.265398 9.315597 7.003096 5.730338 5.880441 38 H 11.218144 11.004186 8.611632 7.405231 7.360606 39 H 13.435035 13.015384 10.612758 9.482979 9.299253 40 H 12.413950 11.378535 9.215813 8.391889 7.930348 41 H 9.946792 8.985467 6.790992 5.916732 5.504225 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891548 3.182347 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737819 4.070471 3.646720 2.647995 22 C 3.122322 4.173996 4.696529 4.618991 3.883266 23 C 4.786222 5.660627 6.400009 6.679896 6.159916 24 C 4.871945 5.629629 6.067506 6.226510 5.782661 25 C 6.121218 6.705873 6.956756 7.135491 6.839547 26 C 7.173903 7.732702 8.093669 8.394718 8.132303 27 C 8.379960 8.837850 9.065728 9.362263 9.189592 28 C 8.675992 9.047778 9.053134 9.244814 9.144808 29 C 7.835471 8.194304 8.057964 8.123255 8.022558 30 C 6.531733 6.990773 6.951199 6.992607 6.791899 31 C 10.036780 10.337391 10.259315 10.453217 10.421476 32 H 5.687586 6.360035 7.060122 6.670645 5.822020 33 H 5.510858 6.108063 5.998506 4.906529 3.911584 34 H 1.081342 2.107538 3.396082 3.843922 3.427141 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391353 4.388041 3.711111 2.720458 37 H 5.619655 6.443315 7.270294 7.651891 7.172030 38 H 7.210876 7.831770 8.375071 8.754568 8.441075 39 H 9.229893 9.681193 9.979946 10.342335 10.178114 40 H 8.337589 8.617650 8.304266 8.276532 8.242153 41 H 5.999808 6.446825 6.264040 6.158155 5.942504 42 H 4.300113 5.231668 5.249867 4.237858 2.939469 43 H 4.683445 5.875084 6.284205 5.526972 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863223 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269806 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821649 7.723132 6.623452 5.703780 4.229335 32 H 6.339472 7.346271 9.049095 9.481729 10.915902 33 H 5.014369 6.461001 8.788467 8.612005 9.788736 34 H 2.959980 3.087627 4.335747 4.719740 6.058484 35 H 4.902224 5.340567 6.806828 6.389193 7.097582 36 H 1.084787 2.123879 4.473733 3.903872 4.933687 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307094 4.853332 2.725981 2.737202 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402261 40 H 6.929261 6.142960 5.894766 4.629056 3.402271 41 H 4.453727 3.723104 4.037300 2.672252 2.142747 42 H 2.761017 4.149891 6.478413 6.206918 7.348787 43 H 3.054080 4.067475 6.032198 6.075729 7.344311 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433987 2.453197 3.718582 32 H 11.929674 13.252098 13.650151 12.783014 11.407888 33 H 11.075740 12.195946 12.177833 11.026707 9.779175 34 H 6.969126 8.247118 8.713346 8.012039 6.689544 35 H 8.171672 9.030411 8.948833 7.984125 7.003266 36 H 6.264244 7.322203 7.297142 6.197580 4.909181 37 H 2.913292 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401634 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628211 9.735040 9.742247 8.635598 7.371085 43 H 8.468413 9.671504 9.894840 8.958978 7.647888 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464791 4.164852 0.000000 34 H 10.104891 5.615486 6.075260 0.000000 35 H 10.069673 8.092415 6.992974 4.187330 0.000000 36 H 8.611043 6.910827 4.891513 3.968928 5.151663 37 H 6.630389 9.733332 9.761096 5.043111 7.621795 38 H 4.579741 11.774683 11.296370 6.846424 8.506019 39 H 2.672691 14.056939 13.177979 9.017511 9.920856 40 H 2.673503 13.263412 11.200784 8.633014 8.174083 41 H 4.595034 10.788725 8.889319 6.303655 6.364938 42 H 11.044052 5.197641 2.576499 4.785608 6.232286 43 H 11.248734 4.794999 3.549542 4.771994 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628211 2.245094 0.000000 39 H 8.326087 4.696558 2.451927 0.000000 40 H 6.506370 6.336502 4.950084 4.296198 0.000000 41 H 4.090021 4.788003 4.288778 4.949117 2.476871 42 H 2.499592 7.481373 8.878838 10.711911 8.882094 43 H 3.188511 6.905879 8.533001 10.555674 9.373352 41 42 43 41 H 0.000000 42 H 6.532808 0.000000 43 H 6.992957 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193391 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028624667 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000040 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2507 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2343 1823. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001090 0.000000099 -0.000000398 2 9 0.000000401 0.000001852 -0.000000432 3 9 0.000001204 -0.000000446 0.000000599 4 8 -0.000000712 -0.000000081 -0.000000081 5 1 -0.000000476 -0.000000032 -0.000000094 6 7 0.000000671 -0.000000472 0.000000310 7 7 -0.000000099 -0.000000450 0.000000091 8 7 0.000000563 -0.000000646 0.000000181 9 7 -0.000000140 -0.000000208 0.000000108 10 7 -0.000000335 -0.000000238 -0.000000220 11 6 0.000000134 -0.000000228 0.000000126 12 6 0.000000681 -0.000000661 0.000000631 13 6 -0.000000044 -0.000000823 0.000000256 14 6 0.000000177 -0.000000288 -0.000000006 15 6 0.000000406 0.000000345 0.000000030 16 6 0.000000372 0.000000762 -0.000000172 17 6 0.000000779 0.000001458 -0.000000088 18 6 0.000001350 0.000001209 0.000000026 19 6 0.000001623 0.000000677 0.000000377 20 6 0.000001222 0.000000262 0.000000307 21 6 -0.000000004 -0.000000333 0.000000266 22 6 -0.000000406 -0.000000115 -0.000000096 23 6 -0.000001187 0.000000238 -0.000000459 24 6 -0.000000681 -0.000000011 -0.000000339 25 6 -0.000000624 -0.000000006 -0.000000218 26 6 -0.000001084 0.000000116 -0.000000361 27 6 -0.000001012 0.000000316 -0.000000330 28 6 -0.000000524 -0.000000087 -0.000000070 29 6 -0.000000123 -0.000000370 0.000000282 30 6 -0.000000135 -0.000000244 0.000000044 31 6 -0.000000369 -0.000000227 -0.000000262 32 1 -0.000000040 -0.000000011 -0.000000020 33 1 0.000001186 -0.000000968 0.000000676 34 1 -0.000000180 0.000000894 -0.000000390 35 1 0.000001523 0.000001618 0.000000098 36 1 0.000000409 -0.000000591 0.000000272 37 1 -0.000001604 0.000000302 -0.000000690 38 1 -0.000001535 0.000000226 -0.000000629 39 1 -0.000001393 0.000000201 -0.000000593 40 1 0.000000401 -0.000000455 0.000000244 41 1 0.000000294 -0.000000343 0.000000195 42 1 0.000000597 -0.000001008 0.000000517 43 1 -0.000000199 -0.000001236 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001852 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000062 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= 2.59D-11 DEPred=-3.29D-11 R=-7.87D-01 Trust test=-7.87D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-3.08138484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988009D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 -0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 -0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 -0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 -0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 -0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 -0.00000 0.00000 0.00000 0.00000 2.28106 A8 1.95535 -0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A19 1.87489 -0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 -0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A26 2.03505 0.00000 0.00000 0.00000 0.00000 2.03505 A27 2.15078 -0.00000 0.00000 0.00000 0.00000 2.15078 A28 1.94326 0.00000 0.00000 -0.00000 -0.00000 1.94326 A29 2.08160 -0.00000 0.00000 0.00000 0.00000 2.08160 A30 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A31 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A32 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A33 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A34 2.10896 -0.00000 0.00000 0.00000 0.00000 2.10896 A35 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 A36 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A37 2.02556 0.00000 0.00000 -0.00000 -0.00000 2.02556 A38 2.06505 0.00000 0.00000 0.00000 0.00000 2.06505 A39 2.17560 -0.00000 0.00000 0.00000 0.00000 2.17560 A40 2.14205 -0.00000 0.00000 0.00000 0.00000 2.14205 A41 2.05648 -0.00000 0.00000 0.00000 0.00000 2.05648 A42 2.11906 0.00000 0.00000 0.00000 0.00000 2.11906 A43 2.09840 0.00000 0.00000 -0.00000 -0.00000 2.09840 A44 2.18862 0.00000 0.00000 0.00000 0.00000 2.18862 A45 2.02806 -0.00000 0.00000 -0.00000 -0.00000 2.02806 A46 2.15008 0.00000 0.00000 0.00000 0.00000 2.15008 A47 1.93212 -0.00000 0.00000 -0.00000 -0.00000 1.93212 A48 1.93849 0.00000 0.00000 -0.00000 -0.00000 1.93849 A49 1.98904 0.00000 0.00000 -0.00000 -0.00000 1.98904 A50 2.19543 0.00000 0.00000 0.00000 0.00000 2.19543 A51 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A52 1.93426 0.00000 0.00000 -0.00000 -0.00000 1.93426 A53 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A54 2.24818 0.00000 0.00000 0.00000 0.00000 2.24818 A55 1.99302 0.00000 0.00000 0.00000 0.00000 1.99302 A56 2.07723 -0.00000 0.00000 -0.00000 -0.00000 2.07723 A57 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A58 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A59 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A60 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A61 2.10898 -0.00000 0.00000 -0.00000 -0.00000 2.10898 A62 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A63 2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 A64 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A65 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A66 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A68 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 -0.00000 0.00000 -0.00000 -0.00000 2.09607 A70 2.09108 0.00000 0.00000 0.00000 0.00000 2.09108 A71 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 -0.00000 0.00000 -0.00000 -0.00000 2.10863 A74 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A75 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A76 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A77 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 0.01023 0.00000 0.00000 0.00000 0.00000 0.01023 D2 3.12739 0.00000 0.00000 0.00000 0.00000 3.12739 D3 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D4 3.13822 -0.00000 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-2.56499 D41 2.45232 0.00000 0.00000 -0.00000 -0.00000 2.45232 D42 -0.07057 0.00000 0.00000 -0.00000 -0.00000 -0.07057 D43 0.09847 -0.00000 0.00000 0.00000 0.00000 0.09847 D44 2.66864 0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35732 -0.00000 0.00000 0.00000 0.00000 -2.35732 D46 0.21285 -0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86659 0.00000 0.00000 -0.00001 -0.00001 -2.86660 D48 0.28901 0.00000 0.00000 -0.00001 -0.00001 0.28901 D49 -0.27285 -0.00000 0.00000 -0.00000 -0.00000 -0.27285 D50 2.88276 -0.00000 0.00000 -0.00000 -0.00000 2.88275 D51 2.30173 -0.00000 0.00000 -0.00001 -0.00001 2.30172 D52 -0.82585 -0.00000 0.00000 -0.00001 -0.00001 -0.82586 D53 0.05896 0.00000 0.00000 0.00001 0.00001 0.05896 D54 3.05692 0.00000 0.00000 0.00001 0.00001 3.05693 D55 -2.49214 0.00000 0.00000 0.00001 0.00001 -2.49214 D56 0.50583 0.00000 0.00000 0.00000 0.00000 0.50583 D57 1.22438 0.00000 0.00000 0.00001 0.00001 1.22439 D58 -2.06084 0.00000 0.00000 0.00001 0.00001 -2.06083 D59 -0.20589 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0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 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 0.000025 0.000004 NO Predicted change in Energy=-9.920226D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704800 5.287713 7.303586 2 9 0 -1.133241 7.890940 3.766135 3 9 0 3.822577 9.715663 3.919574 4 8 0 3.136773 5.682796 4.877092 5 1 0 3.383859 5.429996 3.961542 6 7 0 5.344246 7.383672 0.976043 7 7 0 4.519336 5.987260 2.532663 8 7 0 5.005889 7.108936 3.116845 9 7 0 2.010129 7.549711 8.469476 10 7 0 -0.422604 9.362522 15.450276 11 6 0 4.742458 6.202937 1.250433 12 6 0 5.487708 7.927073 2.170919 13 6 0 4.928923 7.269567 4.559363 14 6 0 3.522457 6.995631 5.054911 15 6 0 2.376011 8.048010 4.911729 16 6 0 1.037591 7.525811 4.551422 17 6 0 0.081564 8.356573 4.102348 18 6 0 0.274781 9.788465 4.207909 19 6 0 1.550872 10.215984 4.186952 20 6 0 2.585944 9.400614 4.372441 21 6 0 3.025135 7.624238 6.286461 22 6 0 2.275304 6.935008 7.356405 23 6 0 1.066981 5.490198 8.883087 24 6 0 1.322291 6.746505 9.352207 25 6 0 0.939916 7.292740 10.667431 26 6 0 0.257127 6.517396 11.611081 27 6 0 -0.095488 7.044557 12.840466 28 6 0 0.233013 8.368267 13.148863 29 6 0 0.915243 9.152619 12.215205 30 6 0 1.262876 8.615113 10.987770 31 6 0 -0.129863 8.918741 14.422290 32 1 0 4.461237 5.483675 0.494697 33 1 0 5.921471 8.890511 2.393952 34 1 0 0.833433 6.470114 4.665983 35 1 0 -0.580732 10.406709 4.473362 36 1 0 3.628611 8.430198 6.690203 37 1 0 0.550497 4.677663 9.371307 38 1 0 -0.004224 5.489150 11.389776 39 1 0 -0.624231 6.436072 13.564833 40 1 0 1.169596 10.178662 12.454647 41 1 0 1.791156 9.216197 10.258694 42 1 0 5.264829 8.271454 4.807236 43 1 0 5.590745 6.540335 5.033384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229228 0.000000 3 F 5.961817 5.283303 0.000000 4 O 2.845086 4.933877 4.201331 0.000000 5 H 3.742826 5.147681 4.308269 0.981423 0.000000 6 N 7.594499 7.071051 4.051917 4.794174 4.071016 7 N 5.583251 6.090737 4.038562 2.738709 1.908283 8 N 5.634079 6.222702 2.973151 2.936995 2.482606 9 N 2.563037 5.667330 5.355177 4.202370 5.167378 10 N 9.354062 11.797869 12.292410 11.747415 12.725759 11 C 6.834154 6.610745 4.506632 4.000178 3.129431 12 C 6.900789 6.810506 3.004915 4.229308 3.723964 13 C 4.674771 6.145335 2.759840 2.414663 2.475608 14 C 3.358185 4.913048 2.962708 1.379822 1.914649 15 C 3.713589 3.694848 2.420329 2.484793 2.961860 16 C 3.609523 2.337200 3.598727 2.812353 3.200840 17 C 4.722364 1.343727 3.984434 4.133233 4.414729 18 C 5.646676 2.403808 3.560238 5.049289 5.359414 19 C 5.833092 3.575944 2.341465 4.851924 5.129945 20 C 5.126791 4.059441 1.354107 3.792130 4.070788 21 C 2.870049 4.869832 3.257626 2.401662 3.216929 22 C 1.744089 5.042026 4.683792 2.908120 3.875443 23 C 1.715412 6.065290 7.077029 4.513218 5.439960 24 C 2.543862 6.208347 6.676888 4.944742 5.919673 25 C 3.990067 7.230748 7.727475 6.398916 7.376424 26 C 4.707695 8.084735 9.060940 7.371264 8.335127 27 C 6.081495 9.172611 10.102889 8.701565 9.672020 28 C 6.769286 9.493687 9.994010 9.168739 10.147322 29 C 6.299595 8.784925 8.808354 8.415626 9.384825 30 C 4.983984 7.643155 7.597544 7.032095 8.000714 31 C 8.199164 10.752524 11.250063 10.594954 11.573454 32 H 7.348287 6.913422 5.481550 4.582493 3.630790 33 H 7.407090 7.256100 2.722821 4.920362 4.568586 34 H 3.018990 2.587717 4.475008 2.443319 2.843019 35 H 6.279963 2.671054 4.491476 6.024798 6.383386 36 H 3.735305 5.613930 3.060462 3.328287 4.062845 37 H 2.445412 6.676681 8.112296 5.281769 6.153007 38 H 4.433767 8.072372 9.397433 7.233147 8.164636 39 H 6.778372 9.919184 11.115793 9.496812 10.454673 40 H 7.123290 9.275073 8.949869 9.027843 9.979261 41 H 4.916615 7.243047 6.675371 6.577024 7.518387 42 H 5.273356 6.493379 2.225708 3.351813 3.511002 43 H 4.671558 6.974384 3.801276 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631977 6.149757 0.000000 10 N 15.705917 14.236568 13.662382 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204705 14.605945 13 C 3.609113 2.433019 1.453472 4.887415 12.313866 14 C 4.484044 2.893495 2.443257 3.775367 11.367906 15 C 4.974072 3.807951 3.319598 3.611057 10.982766 16 C 5.599180 4.308721 4.240188 4.037022 11.148573 17 C 6.198076 5.269856 5.174630 4.841714 11.403578 18 C 6.475142 5.939012 5.545600 5.117070 11.272026 19 C 5.720281 5.424994 4.768230 5.065564 11.466711 20 C 4.817863 4.332871 3.561522 4.532450 11.479165 21 C 5.799714 4.359281 3.772981 2.408598 9.944045 22 C 7.094274 5.403924 5.045812 1.298885 8.870303 23 C 9.187034 7.245255 7.168324 2.302650 7.767993 24 C 9.313551 7.569923 7.251206 1.377489 6.861097 25 C 10.645628 8.982816 8.577719 2.458129 5.386656 26 C 11.820882 10.043164 9.749498 3.742777 4.826613 27 C 13.056426 11.343072 10.980756 4.877947 3.505863 28 C 13.239022 11.693822 11.180682 5.071967 2.591308 29 C 12.209177 10.805582 10.182837 4.218836 3.507075 30 C 10.881576 9.433926 8.844782 2.834656 4.828398 31 C 14.598763 13.098544 12.548483 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594971 16.203910 33 H 2.148074 3.227087 2.129524 7.349035 14.523693 34 H 5.898956 4.286034 4.496367 4.125130 11.235863 35 H 7.515009 7.022004 6.627653 5.553730 11.027600 36 H 6.057247 4.903720 4.051112 2.561358 9.696414 37 H 10.039072 8.014597 8.054805 3.345517 7.736194 38 H 11.859224 9.957869 9.806443 4.102644 5.627230 39 H 13.964180 12.180579 11.887450 5.843177 3.487070 40 H 12.529886 11.279822 10.551536 4.847626 3.489266 41 H 10.106938 8.806846 8.110552 2.454878 5.645766 42 H 3.933511 3.308623 2.067830 4.952371 12.116584 43 H 4.151385 2.776223 2.082903 5.064225 12.354624 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733862 4.148413 2.692118 1.562799 0.000000 16 C 5.135423 5.062742 3.899769 2.590203 1.481175 17 C 5.873287 5.756847 4.988721 3.820901 2.452508 18 C 6.446923 5.898197 5.303716 4.366318 2.817750 19 C 5.908799 4.980179 4.497921 3.874426 2.430282 20 C 4.962118 3.929155 3.172672 2.669600 1.471204 21 C 5.507347 4.805587 2.594816 1.469419 1.578237 22 C 6.626135 6.180049 3.870022 2.618386 2.688002 23 C 8.501444 8.398476 6.064269 4.790682 4.901800 24 C 8.810888 8.385424 6.021026 4.834206 4.745744 25 C 10.214051 9.657925 7.295287 6.185320 5.980042 26 C 11.294251 10.884063 8.492242 7.339923 7.191228 27 C 12.587411 12.074360 9.688757 8.585266 8.365411 28 C 12.907222 12.178742 9.850799 8.844017 8.517358 29 C 11.982254 11.103922 8.846888 7.919594 7.529592 30 C 10.617994 9.800993 7.521623 6.551889 6.203140 31 C 14.304297 13.514312 11.206625 10.236483 9.873619 32 H 1.080538 3.135850 4.464264 4.895188 5.516716 33 H 3.149724 1.079865 2.881252 4.052966 4.429368 34 H 5.197869 5.478171 4.174151 2.767360 2.220291 35 H 7.509682 6.948080 6.340769 5.367477 3.807618 36 H 5.982678 4.912566 2.752881 2.177942 2.208630 37 H 9.265397 9.315594 7.003098 5.730340 5.880439 38 H 11.218144 11.004187 8.611642 7.405234 7.360596 39 H 13.435035 13.015382 10.612763 9.482980 9.299248 40 H 12.413950 11.378525 9.215796 8.391886 7.930368 41 H 9.946792 8.985457 6.790974 5.916728 5.504248 42 H 4.147587 2.668041 1.085381 2.173689 2.899330 43 H 3.891548 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640148 3.737817 4.070468 3.646716 2.647994 22 C 3.122325 4.173995 4.696524 4.618987 3.883265 23 C 4.786220 5.660620 6.399998 6.679887 6.159913 24 C 4.871951 5.629631 6.067504 6.226507 5.782662 25 C 6.121227 6.705880 6.956758 7.135491 6.839550 26 C 7.173898 7.732689 8.093650 8.394703 8.132297 27 C 8.379960 8.837842 9.065714 9.362252 9.189588 28 C 8.676006 9.047791 9.053142 9.244819 9.144814 29 C 7.835498 8.194337 8.057994 8.123276 8.022574 30 C 6.531761 6.990806 6.951230 6.992629 6.791914 31 C 10.036794 10.337405 10.259324 10.453222 10.421482 32 H 5.687591 6.360049 7.060140 6.670661 5.822030 33 H 5.510841 6.108046 5.998489 4.906512 3.911567 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479323 4.391351 4.388035 3.711105 2.720456 37 H 5.619652 6.443307 7.270282 7.651881 7.172027 38 H 7.210857 7.831736 8.375033 8.754540 8.441062 39 H 9.229884 9.681172 9.979920 10.342315 10.178105 40 H 8.337626 8.617699 8.304315 8.276567 8.242176 41 H 5.999851 6.446879 6.264094 6.158195 5.942530 42 H 4.300112 5.231668 5.249866 4.237856 2.939468 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727548 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475924 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346272 9.049095 9.481730 10.915903 33 H 5.014362 6.460995 8.788463 8.611999 9.788729 34 H 2.959984 3.087635 4.335752 4.719753 6.058500 35 H 4.902219 5.340560 6.806813 6.389187 7.097581 36 H 1.084787 2.123878 4.473734 3.903870 4.933685 37 H 4.931775 3.482871 1.079503 2.208198 2.944522 38 H 6.307095 4.853333 2.725980 2.737202 2.160120 39 H 8.228263 6.870286 5.066914 4.650972 3.402260 40 H 6.929259 6.142960 5.894766 4.629056 3.402271 41 H 4.453725 3.723103 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478416 6.206918 7.348785 43 H 3.054079 4.067474 6.032201 6.075725 7.344305 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929674 13.252099 13.650153 12.783017 11.407892 33 H 11.075736 12.195942 12.177824 11.026695 9.779164 34 H 6.969128 8.247124 8.713366 8.012070 6.689576 35 H 8.171646 9.030390 8.948840 7.984159 7.003300 36 H 6.264245 7.322203 7.297138 6.197573 4.909173 37 H 2.913293 4.249065 5.290679 5.314699 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154361 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628215 9.735042 9.742242 8.635586 7.371073 43 H 8.468418 9.671505 9.894829 8.958956 7.647866 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464782 4.164852 0.000000 34 H 10.104911 5.615483 6.075243 0.000000 35 H 10.069682 8.092434 6.992957 4.187331 0.000000 36 H 8.611038 6.910829 4.891509 3.968931 5.151655 37 H 6.630389 9.733331 9.761092 5.043114 7.621778 38 H 4.579740 11.774682 11.296370 6.846412 8.505970 39 H 2.672691 14.056938 13.177977 9.017509 9.920821 40 H 2.673502 13.263417 11.200769 8.633054 8.174140 41 H 4.595033 10.788729 8.889304 6.303698 6.365000 42 H 11.044045 5.197641 2.576500 4.785608 6.232284 43 H 11.248721 4.794998 3.549550 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628216 2.245094 0.000000 39 H 8.326089 4.696558 2.451927 0.000000 40 H 6.506359 6.336503 4.950084 4.296197 0.000000 41 H 4.090008 4.788004 4.288778 4.949116 2.476871 42 H 2.499594 7.481376 8.878849 10.711917 8.882076 43 H 3.188510 6.905883 8.533018 10.555682 9.373320 41 42 43 41 H 0.000000 42 H 6.532788 0.000000 43 H 6.992923 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193388 0.0637134 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8027807609 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000013 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1681 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2637 2477. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 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 -0.000001062 0.000000067 -0.000000452 2 9 0.000000614 0.000001942 -0.000000348 3 9 0.000001323 -0.000000290 0.000000558 4 8 -0.000000539 -0.000000175 -0.000000164 5 1 -0.000000570 -0.000000034 -0.000000141 6 7 0.000000746 -0.000000454 0.000000421 7 7 -0.000000175 -0.000000441 0.000000104 8 7 0.000000302 -0.000000666 0.000000270 9 7 -0.000000288 -0.000000165 -0.000000004 10 7 -0.000000418 -0.000000118 0.000000082 11 6 0.000000213 -0.000000100 0.000000176 12 6 0.000000753 -0.000000802 0.000000320 13 6 0.000000186 -0.000000838 0.000000334 14 6 -0.000000034 -0.000000429 0.000000120 15 6 0.000000482 0.000000384 0.000000099 16 6 0.000000270 0.000000860 -0.000000173 17 6 0.000000639 0.000001314 -0.000000224 18 6 0.000001302 0.000001194 0.000000092 19 6 0.000001591 0.000000785 0.000000299 20 6 0.000001092 0.000000154 0.000000364 21 6 0.000000103 -0.000000314 0.000000128 22 6 -0.000000350 -0.000000119 -0.000000015 23 6 -0.000001176 0.000000215 -0.000000490 24 6 -0.000000641 0.000000040 -0.000000243 25 6 -0.000000625 -0.000000034 -0.000000202 26 6 -0.000001066 0.000000101 -0.000000523 27 6 -0.000001083 -0.000000164 -0.000000411 28 6 -0.000000479 -0.000000163 -0.000000218 29 6 0.000000078 -0.000000099 -0.000000096 30 6 -0.000000097 -0.000000321 -0.000000034 31 6 -0.000000457 -0.000000084 0.000000046 32 1 -0.000000070 -0.000000018 0.000000004 33 1 0.000001183 -0.000000977 0.000000723 34 1 -0.000000189 0.000000910 -0.000000344 35 1 0.000001552 0.000001581 0.000000072 36 1 0.000000402 -0.000000608 0.000000324 37 1 -0.000001599 0.000000340 -0.000000684 38 1 -0.000001483 0.000000277 -0.000000581 39 1 -0.000001379 0.000000185 -0.000000506 40 1 0.000000360 -0.000000385 0.000000278 41 1 0.000000222 -0.000000347 0.000000212 42 1 0.000000588 -0.000000999 0.000000524 43 1 -0.000000220 -0.000001206 0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000632 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 0.000000054 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= 3.64D-11 DEPred=-9.92D-12 R=-3.67D+00 Trust test=-3.67D+00 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-4.74838728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988010D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 -0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 -0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 -0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 -0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 -0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 -0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 -0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95976 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 -0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 2.10668 0.00000 0.00000 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2.18862 -0.00000 0.00000 -0.00000 -0.00000 2.18862 A45 2.02806 0.00000 0.00000 0.00000 0.00000 2.02806 A46 2.15008 0.00000 0.00000 -0.00000 -0.00000 2.15008 A47 1.93212 -0.00000 0.00000 0.00000 0.00000 1.93212 A48 1.93849 0.00000 0.00000 0.00000 0.00000 1.93849 A49 1.98904 0.00000 0.00000 0.00000 0.00000 1.98904 A50 2.19543 -0.00000 0.00000 -0.00000 -0.00000 2.19543 A51 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A52 1.93426 0.00000 0.00000 0.00000 0.00000 1.93426 A53 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A54 2.24818 -0.00000 0.00000 -0.00000 -0.00000 2.24818 A55 1.99302 0.00000 0.00000 -0.00000 -0.00000 1.99302 A56 2.07723 0.00000 0.00000 0.00000 0.00000 2.07723 A57 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A58 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A59 2.08830 -0.00000 0.00000 0.00000 0.00000 2.08830 A60 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A61 2.10898 0.00000 0.00000 0.00000 0.00000 2.10898 A62 2.10098 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 2.45232 D42 -0.07057 -0.00000 0.00000 0.00000 0.00000 -0.07057 D43 0.09847 0.00000 0.00000 -0.00000 -0.00000 0.09847 D44 2.66864 0.00000 0.00000 -0.00000 -0.00000 2.66864 D45 -2.35732 0.00000 0.00000 -0.00000 -0.00000 -2.35732 D46 0.21285 0.00000 0.00000 -0.00000 -0.00000 0.21285 D47 -2.86660 -0.00000 0.00000 0.00001 0.00001 -2.86659 D48 0.28901 -0.00000 0.00000 0.00001 0.00001 0.28901 D49 -0.27285 0.00000 0.00000 0.00000 0.00000 -0.27285 D50 2.88275 0.00000 0.00000 0.00000 0.00000 2.88276 D51 2.30172 0.00000 0.00000 0.00001 0.00001 2.30173 D52 -0.82586 0.00000 0.00000 0.00001 0.00001 -0.82585 D53 0.05896 -0.00000 0.00000 -0.00001 -0.00001 0.05896 D54 3.05693 0.00000 0.00000 -0.00001 -0.00001 3.05692 D55 -2.49214 0.00000 0.00000 -0.00000 -0.00000 -2.49214 D56 0.50583 0.00000 0.00000 -0.00000 -0.00000 0.50583 D57 1.22439 0.00000 0.00000 -0.00001 -0.00001 1.22438 D58 -2.06083 0.00000 0.00000 -0.00001 -0.00001 -2.06083 D59 -0.20589 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 -0.00001 -0.00001 3.13993 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.960777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704810 5.287704 7.303590 2 9 0 -1.133234 7.890992 3.766156 3 9 0 3.822609 9.715656 3.919588 4 8 0 3.136756 5.682792 4.877083 5 1 0 3.383829 5.429997 3.961528 6 7 0 5.344244 7.383664 0.976037 7 7 0 4.519302 5.987260 2.532648 8 7 0 5.005881 7.108921 3.116838 9 7 0 2.010132 7.549705 8.469476 10 7 0 -0.422642 9.362530 15.450259 11 6 0 4.742429 6.202941 1.250420 12 6 0 5.487719 7.927052 2.170917 13 6 0 4.928925 7.269542 4.559357 14 6 0 3.522457 6.995621 5.054909 15 6 0 2.376023 8.048016 4.911739 16 6 0 1.037595 7.525835 4.551437 17 6 0 0.081578 8.356609 4.102365 18 6 0 0.274813 9.788499 4.207927 19 6 0 1.550909 10.216002 4.186967 20 6 0 2.585972 9.400619 4.372454 21 6 0 3.025149 7.624227 6.286465 22 6 0 2.275312 6.935001 7.356408 23 6 0 1.066988 5.490191 8.883090 24 6 0 1.322295 6.746499 9.352208 25 6 0 0.939915 7.292736 10.667429 26 6 0 0.257203 6.517365 11.611113 27 6 0 -0.095421 7.044529 12.840494 28 6 0 0.232993 8.368268 13.148854 29 6 0 0.915148 9.152648 12.215162 30 6 0 1.262791 8.615138 10.987731 31 6 0 -0.129893 8.918746 14.422277 32 1 0 4.461189 5.483691 0.494678 33 1 0 5.921504 8.890479 2.393957 34 1 0 0.833424 6.470141 4.666000 35 1 0 -0.580692 10.406753 4.473382 36 1 0 3.628637 8.430177 6.690209 37 1 0 0.550500 4.677658 9.371308 38 1 0 -0.004075 5.489093 11.389839 39 1 0 -0.624104 6.436022 13.564888 40 1 0 1.169434 10.178714 12.454576 41 1 0 1.791013 9.216243 10.258630 42 1 0 5.264845 8.271422 4.807237 43 1 0 5.590739 6.540297 5.033370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229249 0.000000 3 F 5.961820 5.283305 0.000000 4 O 2.845083 4.933874 4.201331 0.000000 5 H 3.742824 5.147672 4.308266 0.981423 0.000000 6 N 7.594501 7.071058 4.051920 4.794177 4.071019 7 N 5.583245 6.090722 4.038554 2.738706 1.908281 8 N 5.634074 6.222698 2.973148 2.936994 2.482607 9 N 2.563037 5.667313 5.355174 4.202372 5.167378 10 N 9.354062 11.797823 12.292405 11.747419 12.725761 11 C 6.834154 6.610738 4.506627 4.000178 3.129432 12 C 6.900790 6.810515 3.004921 4.229311 3.723967 13 C 4.674763 6.145334 2.759839 2.414663 2.475610 14 C 3.358182 4.913047 2.962707 1.379822 1.914648 15 C 3.713596 3.694848 2.420330 2.484794 2.961857 16 C 3.609536 2.337200 3.598729 2.812353 3.200835 17 C 4.722383 1.343727 3.984436 4.133231 4.414721 18 C 5.646696 2.403808 3.560238 5.049289 5.359406 19 C 5.833108 3.575944 2.341464 4.851924 5.129938 20 C 5.126799 4.059441 1.354107 3.792130 4.070783 21 C 2.870049 4.869832 3.257625 2.401663 3.216929 22 C 1.744090 5.042024 4.683791 2.908120 3.875443 23 C 1.715412 6.065298 7.077029 4.513217 5.439959 24 C 2.543862 6.208338 6.676886 4.944743 5.919673 25 C 3.990067 7.230728 7.727472 6.398917 7.376424 26 C 4.707694 8.084771 9.060946 7.371261 8.335125 27 C 6.081494 9.172631 10.102893 8.701564 9.672018 28 C 6.769286 9.493650 9.994005 9.168741 10.147323 29 C 6.299595 8.784836 8.808340 8.415631 9.384828 30 C 4.983984 7.643067 7.597529 7.032099 8.000717 31 C 8.199165 10.752483 11.250058 10.594957 11.573456 32 H 7.348287 6.913410 5.481543 4.582492 3.630790 33 H 7.407091 7.256117 2.722835 4.920366 4.568590 34 H 3.018999 2.587717 4.475011 2.443320 2.843018 35 H 6.279989 2.671053 4.491476 6.024798 6.383378 36 H 3.735302 5.613931 3.060461 3.328288 4.062845 37 H 2.445413 6.676691 8.112297 5.281767 6.153006 38 H 4.433766 8.072463 9.397446 7.233141 8.164631 39 H 6.778372 9.919238 11.115802 9.496809 10.454671 40 H 7.123291 9.274944 8.949848 9.027850 9.979265 41 H 4.916616 7.242909 6.675346 6.577032 7.518392 42 H 5.273348 6.493380 2.225708 3.351813 3.511003 43 H 4.671545 6.974382 3.801275 2.604184 2.692965 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203383 6.631974 6.149758 0.000000 10 N 15.705922 14.236570 13.662390 7.611575 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436852 12 C 1.320452 2.198062 1.340252 7.204710 14.605955 13 C 3.609113 2.433020 1.453472 4.887419 12.313879 14 C 4.484048 2.893491 2.443257 3.775367 11.367910 15 C 4.974078 3.807943 3.319597 3.611049 10.982754 16 C 5.599189 4.308712 4.240187 4.037007 11.148546 17 C 6.198081 5.269841 5.174626 4.841701 11.403544 18 C 6.475142 5.938995 5.545594 5.117062 11.271998 19 C 5.720280 5.424978 4.768224 5.065560 11.466694 20 C 4.817865 4.332859 3.561518 4.532445 11.479154 21 C 5.799717 4.359277 3.772980 2.408599 9.944048 22 C 7.094277 5.403921 5.045811 1.298885 8.870304 23 C 9.187036 7.245251 7.168321 2.302650 7.767994 24 C 9.313554 7.569920 7.251206 1.377489 6.861098 25 C 10.645631 8.982814 8.577721 2.458129 5.386657 26 C 11.820884 10.043158 9.749492 3.742776 4.826614 27 C 13.056428 11.343067 10.980752 4.877947 3.505864 28 C 13.239026 11.693822 11.180687 5.071967 2.591309 29 C 12.209182 10.805586 10.182849 4.218837 3.507077 30 C 10.881581 9.433930 8.844794 2.834657 4.828399 31 C 14.598768 13.098546 12.548490 6.472235 1.157322 32 H 2.149742 2.100067 3.132696 8.594969 16.203907 33 H 2.148074 3.227087 2.129524 7.349043 14.523706 34 H 5.898970 4.286031 4.496370 4.125109 11.235830 35 H 7.515008 7.021987 6.627647 5.553724 11.027566 36 H 6.057248 4.903717 4.051111 2.561363 9.696423 37 H 10.039074 8.014594 8.054803 3.345516 7.736193 38 H 11.859224 9.957858 9.806429 4.102643 5.627231 39 H 13.964181 12.180572 11.887442 5.843177 3.487071 40 H 12.529892 11.279830 10.551555 4.847627 3.489267 41 H 10.106944 8.806854 8.110572 2.454880 5.645767 42 H 3.933511 3.308623 2.067830 4.952375 12.116598 43 H 4.151382 2.776227 2.082903 5.064234 12.354648 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612096 1.516165 0.000000 15 C 4.733860 4.148421 2.692118 1.562800 0.000000 16 C 5.135421 5.062752 3.899769 2.590203 1.481175 17 C 5.873279 5.756855 4.988720 3.820901 2.452508 18 C 6.446911 5.898202 5.303716 4.366319 2.817750 19 C 5.908787 4.980183 4.497921 3.874426 2.430282 20 C 4.962111 3.929161 3.172672 2.669600 1.471204 21 C 5.507346 4.805590 2.594816 1.469419 1.578237 22 C 6.626135 6.180052 3.870022 2.618385 2.688001 23 C 8.501443 8.398478 6.064265 4.790680 4.901802 24 C 8.810887 8.385428 6.021027 4.834206 4.745740 25 C 10.214051 9.657930 7.295292 6.185320 5.980035 26 C 11.294250 10.884063 8.492233 7.339919 7.191238 27 C 12.587410 12.074361 9.688752 8.585265 8.365416 28 C 12.907222 12.178749 9.850809 8.844019 8.517347 29 C 11.982254 11.103934 8.846912 7.919599 7.529565 30 C 10.617995 9.801005 7.521646 6.551893 6.203112 31 C 14.304298 13.514321 11.206637 10.236486 9.873607 32 H 1.080538 3.135850 4.464264 4.895187 5.516712 33 H 3.149724 1.079865 2.881251 4.052972 4.429380 34 H 5.197875 5.478184 4.174152 2.767360 2.220290 35 H 7.509669 6.948084 6.340769 5.367478 3.807619 36 H 5.982676 4.912568 2.752881 2.177942 2.208630 37 H 9.265397 9.315596 7.003095 5.730338 5.880442 38 H 11.218142 11.004180 8.611619 7.405227 7.360620 39 H 13.435033 13.015381 10.612750 9.482977 9.299262 40 H 12.413951 11.378542 9.215831 8.391893 7.930329 41 H 9.946793 8.985475 6.791012 5.916736 5.504202 42 H 4.147587 2.668042 1.085381 2.173690 2.899331 43 H 3.891548 3.182348 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371379 1.345964 0.000000 20 C 2.438098 2.726701 2.349250 1.330643 0.000000 21 C 2.640146 3.737818 4.070471 3.646720 2.647995 22 C 3.122321 4.173995 4.696528 4.618991 3.883267 23 C 4.786223 5.660629 6.400011 6.679898 6.159918 24 C 4.871942 5.629625 6.067504 6.226510 5.782661 25 C 6.121212 6.705866 6.956750 7.135488 6.839546 26 C 7.173914 7.732720 8.093689 8.394732 8.132312 27 C 8.379967 8.837861 9.065741 9.362274 9.189599 28 C 8.675982 9.047763 9.053120 9.244806 9.144804 29 C 7.835445 8.194266 8.057924 8.123227 8.022544 30 C 6.531706 6.990735 6.951160 6.992579 6.791883 31 C 10.036768 10.337374 10.259298 10.453207 10.421471 32 H 5.687586 6.360036 7.060123 6.670644 5.822019 33 H 5.510857 6.108062 5.998504 4.906526 3.911581 34 H 1.081342 2.107539 3.396083 3.843922 3.427141 35 H 3.305243 2.186171 1.088390 2.159200 3.324192 36 H 3.479322 4.391353 4.388040 3.711111 2.720459 37 H 5.619655 6.443316 7.270296 7.651892 7.172032 38 H 7.210904 7.831811 8.375114 8.754599 8.441094 39 H 9.229910 9.681218 9.979973 10.342356 10.178126 40 H 8.337551 8.617594 8.304206 8.276489 8.242130 41 H 5.999765 6.446762 6.263972 6.158105 5.942476 42 H 4.300113 5.231669 5.249867 4.237858 2.939469 43 H 4.683445 5.875084 6.284205 5.526972 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615093 2.219683 1.365124 0.000000 25 C 4.863223 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445946 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511397 4.953721 3.761892 2.419786 30 C 5.117589 4.127296 3.772685 2.484007 1.398425 31 C 8.821650 7.723132 6.623452 5.703780 4.229336 32 H 6.339472 7.346270 9.049093 9.481728 10.915900 33 H 5.014368 6.461001 8.788466 8.612005 9.788736 34 H 2.959980 3.087625 4.335747 4.719736 6.058478 35 H 4.902224 5.340567 6.806831 6.389190 7.097574 36 H 1.084787 2.123879 4.473733 3.903873 4.933689 37 H 4.931775 3.482871 1.079503 2.208197 2.944521 38 H 6.307093 4.853331 2.725981 2.737201 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402261 40 H 6.929262 6.142961 5.894766 4.629056 3.402271 41 H 4.453729 3.723104 4.037299 2.672252 2.142747 42 H 2.761017 4.149892 6.478412 6.206919 7.348789 43 H 3.054080 4.067475 6.032196 6.075730 7.344315 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717408 2.452737 1.433987 2.453197 3.718582 32 H 11.929673 13.252097 13.650150 12.783012 11.407887 33 H 11.075737 12.195945 12.177835 11.026713 9.779181 34 H 6.969136 8.247122 8.713336 8.012014 6.689519 35 H 8.171695 9.030426 8.948816 7.984076 7.003217 36 H 6.264241 7.322202 7.297145 6.197588 4.909189 37 H 2.913292 4.249064 5.290678 5.314698 4.315546 38 H 1.083776 2.128878 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401634 3.866608 40 H 3.866404 3.401752 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628205 9.735037 9.742253 8.635611 7.371098 43 H 8.468402 9.671497 9.894847 8.958999 7.647909 31 32 33 34 35 31 C 0.000000 32 H 15.061728 0.000000 33 H 13.464794 4.164852 0.000000 34 H 10.104879 5.615487 6.075260 0.000000 35 H 10.069652 8.092415 6.992971 4.187330 0.000000 36 H 8.611047 6.910827 4.891513 3.968927 5.151662 37 H 6.630389 9.733331 9.761095 5.043110 7.621797 38 H 4.579741 11.774683 11.296363 6.846450 8.506071 39 H 2.672691 14.056938 13.177975 9.017525 9.920890 40 H 2.673503 13.263410 11.200793 8.632980 8.174007 41 H 4.595034 10.788723 8.889328 6.303615 6.364856 42 H 11.044058 5.197641 2.576500 4.785609 6.232286 43 H 11.248743 4.794999 3.549544 4.771994 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628205 2.245095 0.000000 39 H 8.326084 4.696558 2.451927 0.000000 40 H 6.506381 6.336501 4.950085 4.296198 0.000000 41 H 4.090036 4.788002 4.288778 4.949117 2.476871 42 H 2.499592 7.481372 8.878825 10.711903 8.882114 43 H 3.188511 6.905877 8.532976 10.555659 9.373383 41 42 43 41 H 0.000000 42 H 6.532831 0.000000 43 H 6.992992 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193395 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8030463716 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000040 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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3318 323. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3384 2631. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 5 cycles NFock= 5 Conv=0.21D-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 -0.000001081 0.000000093 -0.000000394 2 9 0.000000345 0.000001819 -0.000000431 3 9 0.000001228 -0.000000451 0.000000591 4 8 -0.000000678 -0.000000072 -0.000000077 5 1 -0.000000499 -0.000000032 -0.000000087 6 7 0.000000714 -0.000000451 0.000000149 7 7 -0.000000074 -0.000000379 0.000000135 8 7 0.000000549 -0.000000701 0.000000134 9 7 -0.000000133 -0.000000177 0.000000131 10 7 -0.000000362 -0.000000192 -0.000000106 11 6 0.000000109 -0.000000245 0.000000189 12 6 0.000000648 -0.000000688 0.000000766 13 6 -0.000000075 -0.000000814 0.000000244 14 6 0.000000180 -0.000000269 0.000000004 15 6 0.000000378 0.000000294 0.000000005 16 6 0.000000388 0.000000750 -0.000000162 17 6 0.000000891 0.000001556 -0.000000094 18 6 0.000001328 0.000001158 0.000000035 19 6 0.000001466 0.000000812 0.000000344 20 6 0.000001294 0.000000149 0.000000388 21 6 0.000000009 -0.000000365 0.000000242 22 6 -0.000000417 -0.000000133 -0.000000133 23 6 -0.000001187 0.000000213 -0.000000477 24 6 -0.000000686 -0.000000005 -0.000000343 25 6 -0.000000628 0.000000008 -0.000000221 26 6 -0.000001106 0.000000100 -0.000000326 27 6 -0.000000997 0.000000432 -0.000000283 28 6 -0.000000528 -0.000000086 -0.000000063 29 6 -0.000000178 -0.000000410 0.000000382 30 6 -0.000000138 -0.000000222 0.000000067 31 6 -0.000000301 -0.000000327 -0.000000510 32 1 -0.000000030 -0.000000014 -0.000000027 33 1 0.000001193 -0.000000961 0.000000671 34 1 -0.000000171 0.000000926 -0.000000397 35 1 0.000001566 0.000001592 0.000000089 36 1 0.000000414 -0.000000589 0.000000270 37 1 -0.000001601 0.000000300 -0.000000695 38 1 -0.000001541 0.000000224 -0.000000632 39 1 -0.000001389 0.000000204 -0.000000617 40 1 0.000000411 -0.000000476 0.000000232 41 1 0.000000309 -0.000000338 0.000000191 42 1 0.000000590 -0.000001019 0.000000508 43 1 -0.000000208 -0.000001213 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001819 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000076 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= -4.27D-11 DEPred=-2.96D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-4.80061363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988009D-03 Quartic linear search produced a step of -0.15426. 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 3.29585 0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 -0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 -0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 0.00000 0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 -0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 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0.00000 0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 -0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 -0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 -0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 -0.00000 -0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 -0.00000 -0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 -0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 -0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 -0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 -0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 -0.00000 -0.00000 0.00000 0.00000 1.79659 A4 1.79565 -0.00000 -0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 -0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 -0.00000 0.00000 0.00000 0.00000 2.28106 A8 1.95535 -0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 -0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 -0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 -0.00000 -0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 -0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 -0.00000 -0.00000 -0.00000 1.90143 A18 1.95976 -0.00000 -0.00000 -0.00000 -0.00000 1.95976 A19 1.87489 -0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 0.00000 -0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 -0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 -0.00000 -0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 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D93 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D95 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D99 3.13993 0.00000 0.00000 -0.00000 0.00000 3.13993 D100 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 0.00000 0.00000 0.00026 D106 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14150 D107 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 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 0.000008 0.000004 NO Predicted change in Energy=-7.284263D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704801 5.287707 7.303587 2 9 0 -1.133233 7.890984 3.766151 3 9 0 3.822604 9.715657 3.919588 4 8 0 3.136759 5.682792 4.877084 5 1 0 3.383836 5.429995 3.961530 6 7 0 5.344241 7.383668 0.976038 7 7 0 4.519312 5.987259 2.532651 8 7 0 5.005883 7.108923 3.116839 9 7 0 2.010135 7.549704 8.469477 10 7 0 -0.422634 9.362531 15.450261 11 6 0 4.742435 6.202941 1.250422 12 6 0 5.487714 7.927058 2.170917 13 6 0 4.928925 7.269546 4.559358 14 6 0 3.522458 6.995621 5.054910 15 6 0 2.376022 8.048014 4.911738 16 6 0 1.037595 7.525830 4.551433 17 6 0 0.081577 8.356603 4.102362 18 6 0 0.274809 9.788494 4.207926 19 6 0 1.550904 10.215999 4.186968 20 6 0 2.585968 9.400618 4.372454 21 6 0 3.025147 7.624227 6.286465 22 6 0 2.275310 6.935001 7.356407 23 6 0 1.066979 5.490194 8.883087 24 6 0 1.322293 6.746500 9.352207 25 6 0 0.939915 7.292736 10.667430 26 6 0 0.257195 6.517369 11.611110 27 6 0 -0.095428 7.044533 12.840492 28 6 0 0.232997 8.368269 13.148855 29 6 0 0.915161 9.152645 12.215167 30 6 0 1.262802 8.615135 10.987736 31 6 0 -0.129887 8.918746 14.422279 32 1 0 4.461201 5.483688 0.494681 33 1 0 5.921493 8.890488 2.393956 34 1 0 0.833426 6.470136 4.665993 35 1 0 -0.580697 10.406745 4.473382 36 1 0 3.628633 8.430178 6.690209 37 1 0 0.550487 4.677663 9.371303 38 1 0 -0.004092 5.489100 11.389833 39 1 0 -0.624118 6.436029 13.564882 40 1 0 1.169457 10.178708 12.454585 41 1 0 1.791032 9.216236 10.258638 42 1 0 5.264842 8.271427 4.807237 43 1 0 5.590741 6.540303 5.033372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229239 0.000000 3 F 5.961819 5.283304 0.000000 4 O 2.845086 4.933875 4.201331 0.000000 5 H 3.742826 5.147675 4.308268 0.981423 0.000000 6 N 7.594502 7.071052 4.051918 4.794175 4.071018 7 N 5.583250 6.090727 4.038558 2.738708 1.908283 8 N 5.634078 6.222699 2.973149 2.936995 2.482607 9 N 2.563037 5.667320 5.355174 4.202372 5.167379 10 N 9.354062 11.797832 12.292403 11.747418 12.725761 11 C 6.834156 6.610739 4.506630 4.000179 3.129432 12 C 6.900791 6.810508 3.004917 4.229310 3.723966 13 C 4.674768 6.145334 2.759839 2.414663 2.475610 14 C 3.358184 4.913047 2.962707 1.379822 1.914649 15 C 3.713593 3.694848 2.420329 2.484793 2.961858 16 C 3.609530 2.337200 3.598728 2.812353 3.200837 17 C 4.722375 1.343727 3.984435 4.133232 4.414724 18 C 5.646687 2.403808 3.560238 5.049289 5.359409 19 C 5.833101 3.575944 2.341465 4.851924 5.129941 20 C 5.126795 4.059441 1.354107 3.792130 4.070785 21 C 2.870049 4.869832 3.257625 2.401663 3.216929 22 C 1.744090 5.042025 4.683790 2.908120 3.875443 23 C 1.715412 6.065292 7.077028 4.513219 5.439960 24 C 2.543862 6.208340 6.676885 4.944744 5.919674 25 C 3.990067 7.230733 7.727471 6.398918 7.376425 26 C 4.707695 8.084770 9.060944 7.371263 8.335127 27 C 6.081495 9.172632 10.102890 8.701565 9.672020 28 C 6.769286 9.493658 9.994003 9.168742 10.147324 29 C 6.299595 8.784850 8.808339 8.415631 9.384828 30 C 4.983984 7.643080 7.597529 7.032099 8.000717 31 C 8.199165 10.752491 11.250056 10.594957 11.573456 32 H 7.348288 6.913413 5.481547 4.582493 3.630790 33 H 7.407091 7.256107 2.722827 4.920364 4.568589 34 H 3.018995 2.587717 4.475010 2.443320 2.843018 35 H 6.279977 2.671053 4.491476 6.024798 6.383381 36 H 3.735304 5.613931 3.060460 3.328287 4.062845 37 H 2.445413 6.676682 8.112295 5.281770 6.153008 38 H 4.433766 8.072456 9.397444 7.233144 8.164633 39 H 6.778372 9.919236 11.115799 9.496810 10.454672 40 H 7.123290 9.274964 8.949847 9.027849 9.979265 41 H 4.916616 7.242928 6.675347 6.577031 7.518392 42 H 5.273352 6.493379 2.225706 3.351813 3.511003 43 H 4.671553 6.974383 3.801275 2.604185 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203381 6.631976 6.149758 0.000000 10 N 15.705919 14.236571 13.662388 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835432 15.436851 12 C 1.320452 2.198062 1.340252 7.204708 14.605950 13 C 3.609113 2.433020 1.453472 4.887418 12.313876 14 C 4.484046 2.893493 2.443257 3.775367 11.367908 15 C 4.974074 3.807946 3.319597 3.611052 10.982755 16 C 5.599184 4.308716 4.240186 4.037013 11.148551 17 C 6.198076 5.269846 5.174626 4.841706 11.403549 18 C 6.475140 5.939001 5.545596 5.117064 11.271999 19 C 5.720278 5.424984 4.768226 5.065561 11.466692 20 C 4.817863 4.332864 3.561519 4.532445 11.479153 21 C 5.799716 4.359279 3.772980 2.408598 9.944046 22 C 7.094276 5.403923 5.045812 1.298885 8.870303 23 C 9.187036 7.245254 7.168323 2.302650 7.767993 24 C 9.313553 7.569922 7.251207 1.377489 6.861097 25 C 10.645630 8.982816 8.577721 2.458129 5.386656 26 C 11.820883 10.043161 9.749493 3.742776 4.826613 27 C 13.056427 11.343070 10.980753 4.877947 3.505863 28 C 13.239023 11.693823 11.180686 5.071967 2.591308 29 C 12.209179 10.805586 10.182847 4.218837 3.507076 30 C 10.881579 9.433931 8.844792 2.834657 4.828398 31 C 14.598765 13.098546 12.548488 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203908 33 H 2.148074 3.227087 2.129524 7.349039 14.523700 34 H 5.898963 4.286032 4.496368 4.125118 11.235839 35 H 7.515006 7.021993 6.627648 5.553726 11.027567 36 H 6.057247 4.903718 4.051111 2.561361 9.696420 37 H 10.039075 8.014598 8.054806 3.345516 7.736193 38 H 11.859224 9.957863 9.806432 4.102643 5.627230 39 H 13.964180 12.180575 11.887443 5.843177 3.487070 40 H 12.529889 11.279829 10.551551 4.847627 3.489266 41 H 10.106941 8.806854 8.110568 2.454880 5.645766 42 H 3.933511 3.308623 2.067830 4.952374 12.116594 43 H 4.151383 2.776225 2.082903 5.064232 12.354644 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612094 1.516165 0.000000 15 C 4.733861 4.148416 2.692118 1.562800 0.000000 16 C 5.135421 5.062746 3.899768 2.590203 1.481175 17 C 5.873281 5.756849 4.988720 3.820901 2.452508 18 C 6.446914 5.898197 5.303716 4.366319 2.817750 19 C 5.908791 4.980180 4.497920 3.874426 2.430282 20 C 4.962114 3.929157 3.172672 2.669600 1.471204 21 C 5.507346 4.805588 2.594816 1.469419 1.578237 22 C 6.626136 6.180051 3.870023 2.618386 2.688001 23 C 8.501445 8.398478 6.064268 4.790682 4.901801 24 C 8.810888 8.385427 6.021028 4.834207 4.745741 25 C 10.214052 9.657928 7.295292 6.185320 5.980037 26 C 11.294251 10.884062 8.492234 7.339921 7.191238 27 C 12.587411 12.074359 9.688753 8.585265 8.365416 28 C 12.907223 12.178746 9.850807 8.844019 8.517349 29 C 11.982254 11.103930 8.846908 7.919598 7.529569 30 C 10.617995 9.801001 7.521643 6.551893 6.203115 31 C 14.304297 13.514316 11.206634 10.236485 9.873608 32 H 1.080538 3.135850 4.464264 4.895188 5.516713 33 H 3.149724 1.079865 2.881251 4.052969 4.429373 34 H 5.197872 5.478177 4.174151 2.767360 2.220290 35 H 7.509673 6.948080 6.340769 5.367478 3.807618 36 H 5.982677 4.912567 2.752881 2.177942 2.208630 37 H 9.265399 9.315597 7.003099 5.730340 5.880439 38 H 11.218144 11.004181 8.611622 7.405229 7.360619 39 H 13.435035 13.015380 10.612752 9.482978 9.299261 40 H 12.413950 11.378537 9.215825 8.391891 7.930334 41 H 9.946793 8.985470 6.791006 5.916735 5.504207 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891548 3.182350 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737818 4.070470 3.646719 2.647995 22 C 3.122322 4.173994 4.696526 4.618989 3.883265 23 C 4.786220 5.660623 6.400003 6.679892 6.159915 24 C 4.871944 5.629626 6.067502 6.226507 5.782660 25 C 6.121216 6.705869 6.956749 7.135486 6.839545 26 C 7.173915 7.732718 8.093683 8.394727 8.132309 27 C 8.379969 8.837860 9.065737 9.362269 9.189596 28 C 8.675987 9.047768 9.053121 9.244805 9.144804 29 C 7.835454 8.194276 8.057932 8.123230 8.022546 30 C 6.531715 6.990744 6.951167 6.992582 6.791885 31 C 10.036774 10.337379 10.259300 10.453205 10.421470 32 H 5.687588 6.360040 7.060129 6.670651 5.822023 33 H 5.510848 6.108052 5.998494 4.906517 3.911573 34 H 1.081342 2.107539 3.396083 3.843922 3.427141 35 H 3.305243 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391352 4.388038 3.711108 2.720457 37 H 5.619651 6.443308 7.270286 7.651884 7.172028 38 H 7.210902 7.831804 8.375104 8.754591 8.441090 39 H 9.229909 9.681214 9.979966 10.342348 10.178122 40 H 8.337563 8.617608 8.304218 8.276495 8.242133 41 H 5.999777 6.446777 6.263986 6.158113 5.942481 42 H 4.300112 5.231668 5.249866 4.237857 2.939468 43 H 4.683445 5.875084 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863223 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821649 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346272 9.049096 9.481730 10.915902 33 H 5.014365 6.460998 8.788465 8.612002 9.788733 34 H 2.959982 3.087629 4.335748 4.719743 6.058486 35 H 4.902222 5.340564 6.806821 6.389186 7.097573 36 H 1.084787 2.123879 4.473734 3.903872 4.933687 37 H 4.931776 3.482872 1.079503 2.208197 2.944522 38 H 6.307094 4.853332 2.725981 2.737201 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402261 40 H 6.929261 6.142960 5.894766 4.629056 3.402271 41 H 4.453728 3.723104 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478415 6.206920 7.348788 43 H 3.054080 4.067476 6.032201 6.075730 7.344314 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252099 13.650151 12.783013 11.407888 33 H 11.075734 12.195941 12.177830 11.026707 9.779175 34 H 6.969141 8.247128 8.713345 8.012026 6.689530 35 H 8.171687 9.030420 8.948817 7.984084 7.003225 36 H 6.264241 7.322201 7.297143 6.197584 4.909186 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628206 9.735037 9.742250 8.635606 7.371094 43 H 8.468405 9.671498 9.894844 8.958993 7.647903 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464788 4.164852 0.000000 34 H 10.104888 5.615485 6.075251 0.000000 35 H 10.069653 8.092422 6.992962 4.187331 0.000000 36 H 8.611044 6.910827 4.891510 3.968929 5.151660 37 H 6.630389 9.733333 9.761095 5.043110 7.621784 38 H 4.579740 11.774685 11.296362 6.846451 8.506057 39 H 2.672691 14.056941 13.177973 9.017529 9.920879 40 H 2.673503 13.263411 11.200785 8.632994 8.174022 41 H 4.595034 10.788724 8.889321 6.303630 6.364872 42 H 11.044055 5.197641 2.576500 4.785608 6.232285 43 H 11.248739 4.794998 3.549547 4.771994 7.304082 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628205 2.245095 0.000000 39 H 8.326083 4.696558 2.451927 0.000000 40 H 6.506376 6.336501 4.950084 4.296197 0.000000 41 H 4.090031 4.788002 4.288778 4.949116 2.476871 42 H 2.499593 7.481376 8.878828 10.711904 8.882107 43 H 3.188511 6.905884 8.532982 10.555662 9.373374 41 42 43 41 H 0.000000 42 H 6.532824 0.000000 43 H 6.992983 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193394 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8030788952 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000001 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1683 175. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3011. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3190 1024. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 A.U. after 3 cycles NFock= 3 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 -0.000001086 0.000000090 -0.000000439 2 9 0.000000450 0.000001866 -0.000000388 3 9 0.000001257 -0.000000344 0.000000560 4 8 -0.000000618 -0.000000097 -0.000000142 5 1 -0.000000525 -0.000000003 -0.000000076 6 7 0.000000777 -0.000000423 0.000000182 7 7 -0.000000095 -0.000000304 0.000000112 8 7 0.000000416 -0.000000749 0.000000152 9 7 -0.000000293 -0.000000116 0.000000043 10 7 -0.000000381 -0.000000169 -0.000000033 11 6 0.000000087 -0.000000277 0.000000264 12 6 0.000000681 -0.000000740 0.000000693 13 6 0.000000048 -0.000000823 0.000000264 14 6 0.000000089 -0.000000352 0.000000083 15 6 0.000000417 0.000000300 0.000000052 16 6 0.000000325 0.000000824 -0.000000162 17 6 0.000000803 0.000001439 -0.000000156 18 6 0.000001298 0.000001156 0.000000070 19 6 0.000001552 0.000000859 0.000000310 20 6 0.000001200 0.000000106 0.000000384 21 6 0.000000071 -0.000000360 0.000000167 22 6 -0.000000370 -0.000000154 -0.000000068 23 6 -0.000001118 0.000000226 -0.000000472 24 6 -0.000000666 -0.000000008 -0.000000281 25 6 -0.000000612 -0.000000022 -0.000000203 26 6 -0.000001116 0.000000109 -0.000000489 27 6 -0.000001037 0.000000061 -0.000000361 28 6 -0.000000503 -0.000000123 -0.000000133 29 6 -0.000000026 -0.000000203 0.000000084 30 6 -0.000000068 -0.000000303 0.000000016 31 6 -0.000000416 -0.000000156 -0.000000129 32 1 -0.000000050 -0.000000014 -0.000000035 33 1 0.000001205 -0.000000964 0.000000690 34 1 -0.000000176 0.000000909 -0.000000370 35 1 0.000001556 0.000001593 0.000000075 36 1 0.000000398 -0.000000589 0.000000295 37 1 -0.000001584 0.000000316 -0.000000688 38 1 -0.000001509 0.000000253 -0.000000604 39 1 -0.000001381 0.000000182 -0.000000552 40 1 0.000000377 -0.000000418 0.000000250 41 1 0.000000247 -0.000000338 0.000000200 42 1 0.000000592 -0.000001034 0.000000530 43 1 -0.000000219 -0.000001207 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001866 RMS 0.000000632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000038 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= 2.96D-11 DEPred=-7.28D-12 R=-4.06D+00 Trust test=-4.06D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.58856555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988010D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 0.00000 0.00000 2.95326 R22 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 -0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 -0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 -0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95976 -0.00000 0.00000 -0.00000 -0.00000 1.95976 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 -0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 -0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 0.00000 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0.00000 2.10098 A63 2.07323 -0.00000 0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A66 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A68 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A69 2.09607 0.00000 0.00000 -0.00000 -0.00000 2.09607 A70 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A71 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09961 0.00000 0.00000 -0.00000 -0.00000 2.09961 A73 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A74 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A75 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A76 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 A77 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D2 3.12739 -0.00000 0.00000 -0.00000 -0.00000 3.12738 D3 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D4 3.13821 0.00000 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2.45232 -0.00000 0.00000 0.00000 0.00000 2.45232 D42 -0.07057 -0.00000 0.00000 0.00000 0.00000 -0.07057 D43 0.09847 0.00000 0.00000 0.00000 0.00000 0.09847 D44 2.66864 0.00000 0.00000 0.00000 0.00000 2.66864 D45 -2.35732 0.00000 0.00000 0.00000 0.00000 -2.35732 D46 0.21285 0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86659 -0.00000 0.00000 -0.00000 -0.00000 -2.86659 D48 0.28901 -0.00000 0.00000 0.00000 0.00000 0.28901 D49 -0.27285 -0.00000 0.00000 -0.00000 -0.00000 -0.27285 D50 2.88276 -0.00000 0.00000 0.00000 0.00000 2.88276 D51 2.30173 0.00000 0.00000 -0.00000 -0.00000 2.30173 D52 -0.82586 0.00000 0.00000 0.00000 0.00000 -0.82586 D53 0.05896 0.00000 0.00000 0.00000 0.00000 0.05896 D54 3.05693 0.00000 0.00000 0.00000 0.00000 3.05693 D55 -2.49214 0.00000 0.00000 0.00000 0.00000 -2.49214 D56 0.50583 0.00000 0.00000 0.00000 0.00000 0.50583 D57 1.22438 0.00000 0.00000 0.00000 0.00000 1.22438 D58 -2.06083 0.00000 0.00000 0.00000 0.00000 -2.06083 D59 -0.20589 0.00000 0.00000 0.00000 0.00000 -0.20589 D60 -2.56108 0.00000 0.00000 0.00000 0.00000 -2.56108 D61 2.31623 0.00000 0.00000 0.00000 0.00000 2.31623 D62 -0.03896 0.00000 0.00000 0.00000 0.00000 -0.03896 D63 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D64 -0.20196 0.00000 0.00000 0.00000 0.00000 -0.20196 D65 -0.02055 0.00000 0.00000 0.00000 0.00000 -0.02055 D66 2.92548 0.00000 0.00000 -0.00000 -0.00000 2.92548 D67 -2.83982 -0.00000 0.00000 -0.00000 -0.00000 -2.83982 D68 0.48938 -0.00000 0.00000 -0.00000 -0.00000 0.48938 D69 0.49329 -0.00000 0.00000 -0.00000 -0.00000 0.49329 D70 -2.46068 0.00000 0.00000 -0.00000 -0.00000 -2.46069 D71 -0.26551 -0.00000 0.00000 0.00000 0.00000 -0.26550 D72 2.67514 -0.00000 0.00000 0.00000 0.00000 2.67514 D73 2.74838 -0.00000 0.00000 -0.00000 -0.00000 2.74838 D74 -0.24435 0.00000 0.00000 -0.00000 -0.00000 -0.24435 D75 -0.10657 0.00000 0.00000 0.00001 0.00001 -0.10656 D76 3.00918 0.00000 0.00000 0.00001 0.00001 3.00919 D77 1.22916 0.00000 0.00000 0.00001 0.00001 1.22917 D78 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-0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.663159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704810 5.287704 7.303589 2 9 0 -1.133235 7.891000 3.766162 3 9 0 3.822610 9.715654 3.919587 4 8 0 3.136754 5.682792 4.877082 5 1 0 3.383829 5.429996 3.961528 6 7 0 5.344242 7.383662 0.976036 7 7 0 4.519303 5.987257 2.532648 8 7 0 5.005882 7.108918 3.116837 9 7 0 2.010134 7.549704 8.469475 10 7 0 -0.422646 9.362531 15.450256 11 6 0 4.742428 6.202938 1.250419 12 6 0 5.487718 7.927050 2.170915 13 6 0 4.928925 7.269540 4.559356 14 6 0 3.522457 6.995620 5.054909 15 6 0 2.376024 8.048016 4.911739 16 6 0 1.037595 7.525837 4.551437 17 6 0 0.081578 8.356614 4.102369 18 6 0 0.274816 9.788504 4.207934 19 6 0 1.550913 10.216005 4.186973 20 6 0 2.585974 9.400620 4.372456 21 6 0 3.025150 7.624227 6.286465 22 6 0 2.275312 6.935000 7.356407 23 6 0 1.066988 5.490191 8.883089 24 6 0 1.322296 6.746498 9.352207 25 6 0 0.939915 7.292735 10.667429 26 6 0 0.257211 6.517361 11.611115 27 6 0 -0.095415 7.044526 12.840496 28 6 0 0.232991 8.368268 13.148852 29 6 0 0.915139 9.152651 12.215158 30 6 0 1.262783 8.615141 10.987727 31 6 0 -0.129897 8.918746 14.422274 32 1 0 4.461189 5.483687 0.494678 33 1 0 5.921502 8.890478 2.393955 34 1 0 0.833423 6.470144 4.665998 35 1 0 -0.580688 10.406758 4.473392 36 1 0 3.628639 8.430176 6.690209 37 1 0 0.550499 4.677658 9.371306 38 1 0 -0.004060 5.489087 11.389845 39 1 0 -0.624092 6.436017 13.564892 40 1 0 1.169419 10.178719 12.454569 41 1 0 1.791001 9.216247 10.258624 42 1 0 5.264845 8.271421 4.807235 43 1 0 5.590738 6.540296 5.033369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229248 0.000000 3 F 5.961820 5.283304 0.000000 4 O 2.845082 4.933876 4.201330 0.000000 5 H 3.742823 5.147676 4.308266 0.981423 0.000000 6 N 7.594500 7.071060 4.051919 4.794176 4.071018 7 N 5.583245 6.090729 4.038555 2.738707 1.908282 8 N 5.634074 6.222702 2.973149 2.936995 2.482607 9 N 2.563037 5.667310 5.355175 4.202371 5.167378 10 N 9.354062 11.797814 12.292406 11.747417 12.725760 11 C 6.834153 6.610743 4.506628 4.000178 3.129431 12 C 6.900788 6.810515 3.004919 4.229310 3.723966 13 C 4.674763 6.145335 2.759839 2.414663 2.475609 14 C 3.358182 4.913048 2.962707 1.379822 1.914648 15 C 3.713597 3.694848 2.420329 2.484793 2.961858 16 C 3.609537 2.337200 3.598728 2.812353 3.200837 17 C 4.722383 1.343727 3.984435 4.133232 4.414724 18 C 5.646695 2.403808 3.560238 5.049289 5.359409 19 C 5.833107 3.575945 2.341464 4.851924 5.129941 20 C 5.126799 4.059441 1.354107 3.792130 4.070784 21 C 2.870048 4.869831 3.257625 2.401663 3.216929 22 C 1.744090 5.042022 4.683791 2.908119 3.875442 23 C 1.715412 6.065295 7.077030 4.513216 5.439958 24 C 2.543862 6.208335 6.676887 4.944742 5.919672 25 C 3.990067 7.230723 7.727473 6.398916 7.376423 26 C 4.707694 8.084771 9.060947 7.371260 8.335124 27 C 6.081494 9.172629 10.102894 8.701563 9.672017 28 C 6.769286 9.493642 9.994006 9.168740 10.147323 29 C 6.299595 8.784824 8.808340 8.415631 9.384828 30 C 4.983984 7.643055 7.597529 7.032099 8.000716 31 C 8.199165 10.752474 11.250058 10.594956 11.573455 32 H 7.348286 6.913417 5.481544 4.582493 3.630790 33 H 7.407090 7.256116 2.722832 4.920365 4.568589 34 H 3.019001 2.587717 4.475009 2.443320 2.843019 35 H 6.279987 2.671053 4.491476 6.024798 6.383381 36 H 3.735302 5.613929 3.060462 3.328287 4.062845 37 H 2.445413 6.676688 8.112297 5.281766 6.153005 38 H 4.433766 8.072469 9.397448 7.233140 8.164630 39 H 6.778372 9.919239 11.115803 9.496807 10.454669 40 H 7.123291 9.274928 8.949847 9.027850 9.979265 41 H 4.916616 7.242893 6.675346 6.577032 7.518392 42 H 5.273348 6.493380 2.225707 3.351813 3.511002 43 H 4.671544 6.974384 3.801275 2.604184 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203382 6.631975 6.149759 0.000000 10 N 15.705922 14.236571 13.662391 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436852 12 C 1.320452 2.198062 1.340252 7.204710 14.605954 13 C 3.609113 2.433020 1.453472 4.887419 12.313880 14 C 4.484047 2.893492 2.443257 3.775367 11.367909 15 C 4.974077 3.807945 3.319598 3.611050 10.982753 16 C 5.599188 4.308716 4.240188 4.037007 11.148543 17 C 6.198082 5.269847 5.174629 4.841699 11.403537 18 C 6.475145 5.939001 5.545598 5.117059 11.271989 19 C 5.720282 5.424984 4.768227 5.065558 11.466687 20 C 4.817865 4.332863 3.561520 4.532444 11.479151 21 C 5.799717 4.359278 3.772980 2.408598 9.944047 22 C 7.094277 5.403921 5.045811 1.298885 8.870303 23 C 9.187035 7.245250 7.168321 2.302650 7.767993 24 C 9.313553 7.569920 7.251206 1.377489 6.861097 25 C 10.645631 8.982814 8.577722 2.458129 5.386656 26 C 11.820883 10.043158 9.749491 3.742776 4.826613 27 C 13.056427 11.343067 10.980752 4.877946 3.505863 28 C 13.239025 11.693822 11.180688 5.071967 2.591308 29 C 12.209182 10.805587 10.182851 4.218837 3.507076 30 C 10.881581 9.433931 8.844795 2.834657 4.828398 31 C 14.598767 13.098546 12.548490 6.472235 1.157322 32 H 2.149742 2.100067 3.132696 8.594969 16.203907 33 H 2.148074 3.227087 2.129524 7.349042 14.523707 34 H 5.898968 4.286033 4.496370 4.125111 11.235829 35 H 7.515011 7.021993 6.627650 5.553719 11.027554 36 H 6.057248 4.903717 4.051111 2.561363 9.696424 37 H 10.039073 8.014593 8.054802 3.345516 7.736193 38 H 11.859223 9.957857 9.806428 4.102643 5.627230 39 H 13.964180 12.180571 11.887441 5.843177 3.487070 40 H 12.529893 11.279831 10.551557 4.847627 3.489266 41 H 10.106945 8.806856 8.110575 2.454880 5.645766 42 H 3.933511 3.308623 2.067830 4.952376 12.116599 43 H 4.151383 2.776226 2.082903 5.064233 12.354648 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612095 1.516165 0.000000 15 C 4.733861 4.148419 2.692118 1.562800 0.000000 16 C 5.135423 5.062751 3.899769 2.590203 1.481175 17 C 5.873284 5.756855 4.988721 3.820901 2.452508 18 C 6.446916 5.898203 5.303716 4.366318 2.817750 19 C 5.908792 4.980184 4.497921 3.874426 2.430282 20 C 4.962114 3.929160 3.172672 2.669600 1.471204 21 C 5.507346 4.805590 2.594816 1.469419 1.578237 22 C 6.626135 6.180051 3.870022 2.618385 2.688001 23 C 8.501442 8.398477 6.064265 4.790680 4.901802 24 C 8.810887 8.385427 6.021027 4.834206 4.745740 25 C 10.214051 9.657930 7.295292 6.185320 5.980035 26 C 11.294249 10.884062 8.492232 7.339919 7.191239 27 C 12.587409 12.074360 9.688752 8.585264 8.365416 28 C 12.907222 12.178749 9.850810 8.844019 8.517346 29 C 11.982255 11.103935 8.846914 7.919599 7.529564 30 C 10.617995 9.801006 7.521648 6.551894 6.203110 31 C 14.304298 13.514320 11.206637 10.236486 9.873606 32 H 1.080538 3.135850 4.464264 4.895187 5.516713 33 H 3.149724 1.079865 2.881251 4.052971 4.429378 34 H 5.197874 5.478182 4.174152 2.767360 2.220290 35 H 7.509675 6.948085 6.340769 5.367478 3.807618 36 H 5.982677 4.912568 2.752881 2.177942 2.208630 37 H 9.265395 9.315595 7.003094 5.730338 5.880442 38 H 11.218141 11.004179 8.611616 7.405227 7.360623 39 H 13.435032 13.015379 10.612749 9.482976 9.299263 40 H 12.413952 11.378543 9.215834 8.391894 7.930326 41 H 9.946794 8.985476 6.791016 5.916737 5.504198 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891548 3.182349 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640146 3.737817 4.070469 3.646719 2.647995 22 C 3.122321 4.173993 4.696526 4.618989 3.883266 23 C 4.786223 5.660627 6.400008 6.679896 6.159918 24 C 4.871942 5.629623 6.067500 6.226507 5.782661 25 C 6.121211 6.705862 6.956744 7.135484 6.839545 26 C 7.173917 7.732720 8.093688 8.394732 8.132313 27 C 8.379968 8.837859 9.065739 9.362272 9.189599 28 C 8.675980 9.047757 9.053112 9.244800 9.144803 29 C 7.835440 8.194256 8.057913 8.123219 8.022540 30 C 6.531701 6.990725 6.951148 6.992571 6.791880 31 C 10.036765 10.337367 10.259290 10.453200 10.421469 32 H 5.687589 6.360042 7.060130 6.670651 5.822023 33 H 5.510855 6.108060 5.998502 4.906525 3.911580 34 H 1.081342 2.107539 3.396083 3.843922 3.427141 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391351 4.388037 3.711108 2.720458 37 H 5.619655 6.443314 7.270293 7.651890 7.172031 38 H 7.210909 7.831816 8.375118 8.754602 8.441096 39 H 9.229912 9.681219 9.979973 10.342356 10.178127 40 H 8.337545 8.617581 8.304190 8.276477 8.242125 41 H 5.999757 6.446749 6.263956 6.158093 5.942470 42 H 4.300113 5.231668 5.249866 4.237857 2.939468 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863223 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445946 6.306961 5.213024 4.269805 2.795349 29 C 6.475927 5.511398 4.953721 3.761892 2.419786 30 C 5.117589 4.127296 3.772685 2.484007 1.398425 31 C 8.821649 7.723132 6.623451 5.703780 4.229335 32 H 6.339472 7.346270 9.049093 9.481728 10.915900 33 H 5.014367 6.461000 8.788465 8.612004 9.788736 34 H 2.959981 3.087627 4.335749 4.719738 6.058479 35 H 4.902222 5.340563 6.806827 6.389185 7.097567 36 H 1.084787 2.123879 4.473733 3.903873 4.933689 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307093 4.853331 2.725981 2.737201 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929262 6.142961 5.894765 4.629056 3.402271 41 H 4.453729 3.723105 4.037299 2.672252 2.142747 42 H 2.761017 4.149892 6.478413 6.206920 7.348790 43 H 3.054079 4.067474 6.032195 6.075729 7.344314 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929673 13.252097 13.650150 12.783012 11.407887 33 H 11.075736 12.195944 12.177835 11.026714 9.779182 34 H 6.969140 8.247125 8.713335 8.012012 6.689516 35 H 8.171694 9.030422 8.948806 7.984060 7.003203 36 H 6.264241 7.322202 7.297146 6.197589 4.909191 37 H 2.913292 4.249064 5.290678 5.314698 4.315546 38 H 1.083776 2.128878 3.382305 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401634 3.866608 40 H 3.866404 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628205 9.735037 9.742254 8.635614 7.371101 43 H 8.468399 9.671495 9.894847 8.959002 7.647912 31 32 33 34 35 31 C 0.000000 32 H 15.061728 0.000000 33 H 13.464794 4.164852 0.000000 34 H 10.104879 5.615487 6.075257 0.000000 35 H 10.069640 8.092423 6.992970 4.187331 0.000000 36 H 8.611047 6.910827 4.891512 3.968928 5.151659 37 H 6.630388 9.733329 9.761094 5.043111 7.621793 38 H 4.579741 11.774682 11.296361 6.846456 8.506075 39 H 2.672691 14.056938 13.177974 9.017529 9.920889 40 H 2.673503 13.263411 11.200795 8.632975 8.173987 41 H 4.595034 10.788723 8.889330 6.303611 6.364836 42 H 11.044059 5.197641 2.576500 4.785609 6.232285 43 H 11.248744 4.794999 3.549545 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628204 2.245095 0.000000 39 H 8.326083 4.696558 2.451927 0.000000 40 H 6.506383 6.336501 4.950084 4.296198 0.000000 41 H 4.090038 4.788002 4.288778 4.949117 2.476871 42 H 2.499593 7.481372 8.878823 10.711902 8.882118 43 H 3.188510 6.905876 8.532971 10.555656 9.373387 41 42 43 41 H 0.000000 42 H 6.532835 0.000000 43 H 6.992997 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193395 0.0637136 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8031486841 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000007 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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3318 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2172 364. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001099 0.000000137 -0.000000414 2 9 0.000000521 0.000001899 -0.000000421 3 9 0.000001345 -0.000000331 0.000000571 4 8 -0.000000603 -0.000000104 -0.000000115 5 1 -0.000000519 -0.000000086 -0.000000163 6 7 0.000000661 -0.000000471 0.000000407 7 7 -0.000000063 -0.000000456 0.000000094 8 7 0.000000396 -0.000000626 0.000000290 9 7 -0.000000100 -0.000000194 0.000000028 10 7 -0.000000376 -0.000000160 -0.000000027 11 6 0.000000198 -0.000000197 0.000000092 12 6 0.000000717 -0.000000703 0.000000455 13 6 0.000000089 -0.000000842 0.000000289 14 6 0.000000019 -0.000000311 0.000000062 15 6 0.000000446 0.000000241 0.000000081 16 6 0.000000308 0.000000832 -0.000000174 17 6 0.000000748 0.000001388 -0.000000128 18 6 0.000001332 0.000001231 0.000000066 19 6 0.000001495 0.000000668 0.000000337 20 6 0.000001146 0.000000227 0.000000355 21 6 0.000000050 -0.000000274 0.000000166 22 6 -0.000000362 -0.000000127 -0.000000085 23 6 -0.000001206 0.000000167 -0.000000497 24 6 -0.000000718 -0.000000006 -0.000000282 25 6 -0.000000621 -0.000000026 -0.000000230 26 6 -0.000001173 0.000000108 -0.000000354 27 6 -0.000001039 0.000000317 -0.000000333 28 6 -0.000000523 -0.000000082 -0.000000048 29 6 -0.000000081 -0.000000404 0.000000276 30 6 -0.000000065 -0.000000192 0.000000086 31 6 -0.000000326 -0.000000302 -0.000000439 32 1 -0.000000046 -0.000000018 -0.000000000 33 1 0.000001155 -0.000000957 0.000000696 34 1 -0.000000185 0.000000929 -0.000000376 35 1 0.000001560 0.000001575 0.000000074 36 1 0.000000393 -0.000000597 0.000000316 37 1 -0.000001620 0.000000329 -0.000000668 38 1 -0.000001568 0.000000254 -0.000000653 39 1 -0.000001426 0.000000216 -0.000000609 40 1 0.000000443 -0.000000465 0.000000259 41 1 0.000000319 -0.000000366 0.000000198 42 1 0.000000593 -0.000001001 0.000000512 43 1 -0.000000211 -0.000001221 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000090 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= -2.50D-11 DEPred=-2.66D-12 R= 9.39D+00 Trust test= 9.39D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.12052458D-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: 0.08070 0.91930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 -0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 0.00000 2.60748 R7 2.55747 -0.00000 -0.00000 0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 0.00000 0.00000 2.49529 R9 2.56067 0.00000 0.00000 -0.00000 0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 -0.00000 0.00000 0.00000 2.74666 R13 2.45454 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-0.00000 -0.00000 0.00000 -0.00000 0.00183 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D93 3.14123 0.00000 0.00000 -0.00000 0.00000 3.14124 D94 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 -0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D99 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00004 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D108 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 -0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.092698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704807 5.287706 7.303588 2 9 0 -1.133236 7.890990 3.766157 3 9 0 3.822605 9.715656 3.919585 4 8 0 3.136757 5.682793 4.877084 5 1 0 3.383834 5.429996 3.961530 6 7 0 5.344242 7.383663 0.976037 7 7 0 4.519310 5.987257 2.532651 8 7 0 5.005883 7.108921 3.116839 9 7 0 2.010133 7.549705 8.469476 10 7 0 -0.422639 9.362529 15.450260 11 6 0 4.742434 6.202937 1.250422 12 6 0 5.487716 7.927054 2.170916 13 6 0 4.928925 7.269545 4.559357 14 6 0 3.522457 6.995622 5.054909 15 6 0 2.376022 8.048015 4.911737 16 6 0 1.037594 7.525833 4.551434 17 6 0 0.081576 8.356608 4.102366 18 6 0 0.274810 9.788498 4.207930 19 6 0 1.550906 10.216002 4.186970 20 6 0 2.585969 9.400619 4.372454 21 6 0 3.025147 7.624229 6.286464 22 6 0 2.275311 6.935002 7.356407 23 6 0 1.066986 5.490192 8.883088 24 6 0 1.322295 6.746500 9.352207 25 6 0 0.939915 7.292736 10.667429 26 6 0 0.257198 6.517367 11.611110 27 6 0 -0.095426 7.044531 12.840491 28 6 0 0.232995 8.368268 13.148854 29 6 0 0.915156 9.152646 12.215165 30 6 0 1.262798 8.615136 10.987734 31 6 0 -0.129891 8.918745 14.422277 32 1 0 4.461199 5.483684 0.494682 33 1 0 5.921496 8.890484 2.393955 34 1 0 0.833425 6.470139 4.665995 35 1 0 -0.580695 10.406750 4.473387 36 1 0 3.628634 8.430179 6.690208 37 1 0 0.550497 4.677660 9.371305 38 1 0 -0.004086 5.489097 11.389834 39 1 0 -0.624114 6.436026 13.564883 40 1 0 1.169447 10.178710 12.454581 41 1 0 1.791025 9.216239 10.258635 42 1 0 5.264842 8.271426 4.807235 43 1 0 5.590739 6.540303 5.033372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229244 0.000000 3 F 5.961819 5.283304 0.000000 4 O 2.845083 4.933876 4.201330 0.000000 5 H 3.742824 5.147678 4.308267 0.981423 0.000000 6 N 7.594500 7.071058 4.051919 4.794175 4.071018 7 N 5.583246 6.090731 4.038557 2.738707 1.908282 8 N 5.634075 6.222703 2.973149 2.936995 2.482607 9 N 2.563037 5.667314 5.355175 4.202371 5.167378 10 N 9.354062 11.797823 12.292406 11.747417 12.725760 11 C 6.834153 6.610744 4.506629 4.000178 3.129431 12 C 6.900789 6.810513 3.004918 4.229310 3.723965 13 C 4.674765 6.145335 2.759839 2.414663 2.475609 14 C 3.358182 4.913048 2.962707 1.379822 1.914648 15 C 3.713595 3.694848 2.420329 2.484793 2.961858 16 C 3.609534 2.337200 3.598727 2.812353 3.200838 17 C 4.722379 1.343727 3.984434 4.133232 4.414726 18 C 5.646691 2.403808 3.560238 5.049289 5.359411 19 C 5.833104 3.575945 2.341464 4.851924 5.129942 20 C 5.126797 4.059441 1.354107 3.792130 4.070785 21 C 2.870049 4.869831 3.257625 2.401662 3.216929 22 C 1.744090 5.042023 4.683791 2.908119 3.875442 23 C 1.715412 6.065294 7.077029 4.513216 5.439958 24 C 2.543862 6.208337 6.676887 4.944742 5.919672 25 C 3.990067 7.230727 7.727473 6.398916 7.376423 26 C 4.707694 8.084766 9.060946 7.371261 8.335125 27 C 6.081494 9.172627 10.102893 8.701563 9.672018 28 C 6.769286 9.493650 9.994006 9.168740 10.147322 29 C 6.299595 8.784840 8.808342 8.415630 9.384827 30 C 4.983984 7.643072 7.597531 7.032098 8.000716 31 C 8.199165 10.752482 11.250059 10.594956 11.573455 32 H 7.348286 6.913419 5.481546 4.582493 3.630790 33 H 7.407090 7.256112 2.722830 4.920364 4.568588 34 H 3.018999 2.587717 4.475009 2.443320 2.843019 35 H 6.279982 2.671053 4.491476 6.024798 6.383383 36 H 3.735303 5.613929 3.060461 3.328287 4.062845 37 H 2.445413 6.676686 8.112296 5.281767 6.153005 38 H 4.433766 8.072455 9.397445 7.233141 8.164631 39 H 6.778372 9.919232 11.115802 9.496808 10.454670 40 H 7.123290 9.274952 8.949850 9.027848 9.979264 41 H 4.916616 7.242918 6.675349 6.577031 7.518391 42 H 5.273350 6.493380 2.225707 3.351813 3.511002 43 H 4.671547 6.974384 3.801275 2.604185 2.692964 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203382 6.631975 6.149759 0.000000 10 N 15.705921 14.236570 13.662389 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436852 12 C 1.320452 2.198062 1.340252 7.204709 14.605953 13 C 3.609113 2.433020 1.453472 4.887419 12.313877 14 C 4.484046 2.893493 2.443257 3.775367 11.367909 15 C 4.974076 3.807947 3.319598 3.611051 10.982755 16 C 5.599187 4.308717 4.240188 4.037010 11.148548 17 C 6.198081 5.269849 5.174629 4.841702 11.403544 18 C 6.475145 5.939004 5.545599 5.117061 11.271995 19 C 5.720282 5.424987 4.768229 5.065559 11.466691 20 C 4.817865 4.332865 3.561521 4.532445 11.479153 21 C 5.799716 4.359279 3.772981 2.408598 9.944047 22 C 7.094276 5.403922 5.045811 1.298885 8.870303 23 C 9.187035 7.245251 7.168321 2.302650 7.767993 24 C 9.313552 7.569921 7.251206 1.377489 6.861097 25 C 10.645630 8.982815 8.577721 2.458129 5.386656 26 C 11.820883 10.043159 9.749492 3.742776 4.826613 27 C 13.056427 11.343068 10.980753 4.877946 3.505863 28 C 13.239025 11.693822 11.180687 5.071967 2.591308 29 C 12.209181 10.805586 10.182849 4.218837 3.507076 30 C 10.881580 9.433931 8.844793 2.834657 4.828398 31 C 14.598766 13.098546 12.548489 6.472235 1.157322 32 H 2.149742 2.100067 3.132696 8.594969 16.203907 33 H 2.148074 3.227087 2.129524 7.349041 14.523704 34 H 5.898965 4.286033 4.496370 4.125115 11.235835 35 H 7.515011 7.021996 6.627651 5.553721 11.027562 36 H 6.057248 4.903718 4.051112 2.561362 9.696422 37 H 10.039073 8.014594 8.054803 3.345516 7.736193 38 H 11.859223 9.957859 9.806430 4.102643 5.627230 39 H 13.964180 12.180572 11.887442 5.843177 3.487070 40 H 12.529891 11.279830 10.551554 4.847627 3.489266 41 H 10.106944 8.806855 8.110571 2.454880 5.645766 42 H 3.933511 3.308623 2.067830 4.952375 12.116597 43 H 4.151384 2.776225 2.082903 5.064232 12.354644 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612094 1.516165 0.000000 15 C 4.733862 4.148418 2.692118 1.562800 0.000000 16 C 5.135423 5.062749 3.899769 2.590203 1.481175 17 C 5.873285 5.756853 4.988721 3.820901 2.452508 18 C 6.446918 5.898201 5.303716 4.366318 2.817750 19 C 5.908794 4.980183 4.497921 3.874426 2.430282 20 C 4.962115 3.929159 3.172672 2.669600 1.471204 21 C 5.507346 4.805589 2.594816 1.469419 1.578237 22 C 6.626135 6.180051 3.870022 2.618385 2.688001 23 C 8.501442 8.398476 6.064266 4.790680 4.901802 24 C 8.810887 8.385427 6.021027 4.834206 4.745741 25 C 10.214051 9.657929 7.295291 6.185320 5.980037 26 C 11.294249 10.884062 8.492233 7.339920 7.191238 27 C 12.587410 12.074360 9.688752 8.585265 8.365416 28 C 12.907222 12.178748 9.850808 8.844019 8.517348 29 C 11.982255 11.103933 8.846909 7.919599 7.529568 30 C 10.617995 9.801003 7.521644 6.551893 6.203115 31 C 14.304297 13.514319 11.206635 10.236485 9.873608 32 H 1.080538 3.135850 4.464264 4.895188 5.516714 33 H 3.149724 1.079865 2.881251 4.052970 4.429376 34 H 5.197873 5.478179 4.174152 2.767360 2.220290 35 H 7.509677 6.948084 6.340769 5.367478 3.807618 36 H 5.982677 4.912567 2.752881 2.177942 2.208630 37 H 9.265395 9.315594 7.003095 5.730338 5.880441 38 H 11.218141 11.004180 8.611620 7.405228 7.360619 39 H 13.435033 13.015380 10.612751 9.482977 9.299261 40 H 12.413951 11.378540 9.215828 8.391892 7.930333 41 H 9.946794 8.985473 6.791009 5.916736 5.504206 42 H 4.147587 2.668042 1.085381 2.173689 2.899330 43 H 3.891548 3.182350 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737817 4.070469 3.646718 2.647995 22 C 3.122322 4.173993 4.696525 4.618989 3.883266 23 C 4.786222 5.660625 6.400006 6.679894 6.159916 24 C 4.871943 5.629624 6.067501 6.226507 5.782661 25 C 6.121215 6.705865 6.956747 7.135485 6.839545 26 C 7.173914 7.732716 8.093682 8.394727 8.132310 27 C 8.379968 8.837857 9.065735 9.362269 9.189597 28 C 8.675984 9.047763 9.053117 9.244803 9.144804 29 C 7.835450 8.194269 8.057926 8.123228 8.022545 30 C 6.531711 6.990738 6.951161 6.992580 6.791885 31 C 10.036771 10.337374 10.259296 10.453204 10.421471 32 H 5.687590 6.360044 7.060133 6.670654 5.822025 33 H 5.510851 6.108057 5.998499 4.906522 3.911577 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479322 4.391351 4.388037 3.711107 2.720457 37 H 5.619654 6.443312 7.270290 7.651888 7.172030 38 H 7.210902 7.831804 8.375105 8.754592 8.441091 39 H 9.229908 9.681212 9.979965 10.342349 10.178124 40 H 8.337558 8.617600 8.304210 8.276491 8.242133 41 H 5.999773 6.446770 6.263978 6.158109 5.942480 42 H 4.300113 5.231668 5.249866 4.237857 2.939468 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424516 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863223 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445946 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511397 4.953721 3.761892 2.419786 30 C 5.117589 4.127296 3.772685 2.484007 1.398425 31 C 8.821649 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346271 9.049093 9.481728 10.915901 33 H 5.014366 6.460999 8.788464 8.612003 9.788735 34 H 2.959982 3.087628 4.335749 4.719741 6.058483 35 H 4.902221 5.340563 6.806824 6.389185 7.097570 36 H 1.084787 2.123879 4.473734 3.903872 4.933688 37 H 4.931775 3.482871 1.079503 2.208197 2.944522 38 H 6.307093 4.853331 2.725981 2.737201 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929262 6.142961 5.894766 4.629056 3.402271 41 H 4.453729 3.723105 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478413 6.206919 7.348789 43 H 3.054079 4.067474 6.032196 6.075728 7.344312 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782856 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929673 13.252097 13.650151 12.783013 11.407888 33 H 11.075735 12.195943 12.177833 11.026711 9.779178 34 H 6.969139 8.247126 8.713341 8.012022 6.689527 35 H 8.171687 9.030418 8.948812 7.984077 7.003218 36 H 6.264241 7.322202 7.297144 6.197586 4.909188 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866608 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628206 9.735038 9.742252 8.635609 7.371096 43 H 8.468402 9.671496 9.894844 8.958994 7.647904 31 32 33 34 35 31 C 0.000000 32 H 15.061728 0.000000 33 H 13.464792 4.164852 0.000000 34 H 10.104885 5.615486 6.075253 0.000000 35 H 10.069647 8.092426 6.992967 4.187331 0.000000 36 H 8.611045 6.910828 4.891512 3.968929 5.151658 37 H 6.630389 9.733330 9.761093 5.043112 7.621790 38 H 4.579741 11.774682 11.296362 6.846450 8.506059 39 H 2.672691 14.056938 13.177974 9.017527 9.920879 40 H 2.673503 13.263412 11.200790 8.632989 8.174012 41 H 4.595034 10.788725 8.889325 6.303625 6.364862 42 H 11.044057 5.197641 2.576500 4.785609 6.232284 43 H 11.248739 4.794999 3.549546 4.771995 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628205 2.245095 0.000000 39 H 8.326084 4.696558 2.451927 0.000000 40 H 6.506379 6.336501 4.950084 4.296198 0.000000 41 H 4.090033 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481373 8.878827 10.711904 8.882111 43 H 3.188510 6.905878 8.532978 10.555659 9.373376 41 42 43 41 H 0.000000 42 H 6.532828 0.000000 43 H 6.992985 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193394 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8030838005 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 32. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1220 348. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 32. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2767 1244. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001065 0.000000124 -0.000000407 2 9 0.000000536 0.000001918 -0.000000404 3 9 0.000001363 -0.000000304 0.000000546 4 8 -0.000000586 -0.000000111 -0.000000139 5 1 -0.000000535 -0.000000087 -0.000000174 6 7 0.000000687 -0.000000481 0.000000411 7 7 -0.000000118 -0.000000389 0.000000074 8 7 0.000000362 -0.000000636 0.000000315 9 7 -0.000000179 -0.000000185 -0.000000001 10 7 -0.000000369 -0.000000193 -0.000000112 11 6 0.000000158 -0.000000231 0.000000095 12 6 0.000000774 -0.000000720 0.000000479 13 6 0.000000132 -0.000000841 0.000000295 14 6 -0.000000002 -0.000000292 0.000000062 15 6 0.000000466 0.000000199 0.000000073 16 6 0.000000309 0.000000842 -0.000000166 17 6 0.000000728 0.000001364 -0.000000134 18 6 0.000001340 0.000001245 0.000000086 19 6 0.000001486 0.000000679 0.000000334 20 6 0.000001118 0.000000217 0.000000348 21 6 0.000000067 -0.000000264 0.000000135 22 6 -0.000000358 -0.000000122 -0.000000073 23 6 -0.000001184 0.000000168 -0.000000483 24 6 -0.000000707 0.000000001 -0.000000257 25 6 -0.000000621 -0.000000038 -0.000000222 26 6 -0.000001090 0.000000097 -0.000000375 27 6 -0.000001000 0.000000159 -0.000000348 28 6 -0.000000510 -0.000000111 -0.000000126 29 6 -0.000000090 -0.000000311 0.000000130 30 6 -0.000000116 -0.000000207 0.000000038 31 6 -0.000000400 -0.000000178 -0.000000149 32 1 -0.000000064 -0.000000013 -0.000000009 33 1 0.000001173 -0.000000958 0.000000701 34 1 -0.000000189 0.000000936 -0.000000361 35 1 0.000001565 0.000001569 0.000000068 36 1 0.000000399 -0.000000599 0.000000328 37 1 -0.000001612 0.000000328 -0.000000661 38 1 -0.000001495 0.000000239 -0.000000612 39 1 -0.000001370 0.000000191 -0.000000552 40 1 0.000000366 -0.000000416 0.000000247 41 1 0.000000248 -0.000000345 0.000000181 42 1 0.000000588 -0.000001018 0.000000515 43 1 -0.000000208 -0.000001222 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000629 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 0.000000031 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= 3.59D-11 DEPred=-2.09D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.59029090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71185 0.28815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 0.00000 -0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 -0.00000 0.00000 0.00000 2.60748 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 -0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 -0.00000 0.00000 0.00000 2.56067 R10 2.49302 0.00000 -0.00000 0.00000 0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 0.00000 -0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 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D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.089124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704799 5.287707 7.303586 2 9 0 -1.133234 7.890991 3.766152 3 9 0 3.822607 9.715656 3.919588 4 8 0 3.136757 5.682792 4.877084 5 1 0 3.383836 5.429994 3.961531 6 7 0 5.344239 7.383665 0.976038 7 7 0 4.519314 5.987255 2.532652 8 7 0 5.005884 7.108921 3.116840 9 7 0 2.010134 7.549703 8.469476 10 7 0 -0.422637 9.362530 15.450260 11 6 0 4.742436 6.202937 1.250423 12 6 0 5.487712 7.927056 2.170916 13 6 0 4.928925 7.269544 4.559358 14 6 0 3.522457 6.995621 5.054909 15 6 0 2.376023 8.048015 4.911737 16 6 0 1.037595 7.525833 4.551432 17 6 0 0.081577 8.356609 4.102363 18 6 0 0.274812 9.788498 4.207930 19 6 0 1.550908 10.216002 4.186971 20 6 0 2.585971 9.400619 4.372455 21 6 0 3.025146 7.624227 6.286464 22 6 0 2.275309 6.935001 7.356406 23 6 0 1.066979 5.490193 8.883086 24 6 0 1.322293 6.746499 9.352207 25 6 0 0.939915 7.292735 10.667429 26 6 0 0.257202 6.517365 11.611113 27 6 0 -0.095421 7.044530 12.840494 28 6 0 0.232996 8.368268 13.148855 29 6 0 0.915153 9.152647 12.215164 30 6 0 1.262795 8.615137 10.987733 31 6 0 -0.129889 8.918746 14.422277 32 1 0 4.461202 5.483683 0.494682 33 1 0 5.921489 8.890487 2.393955 34 1 0 0.833425 6.470139 4.665990 35 1 0 -0.580693 10.406751 4.473387 36 1 0 3.628633 8.430178 6.690208 37 1 0 0.550487 4.677662 9.371302 38 1 0 -0.004078 5.489095 11.389839 39 1 0 -0.624105 6.436024 13.564887 40 1 0 1.169442 10.178712 12.454578 41 1 0 1.791019 9.216241 10.258632 42 1 0 5.264843 8.271425 4.807237 43 1 0 5.590740 6.540301 5.033373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229241 0.000000 3 F 5.961819 5.283304 0.000000 4 O 2.845085 4.933876 4.201331 0.000000 5 H 3.742825 5.147679 4.308268 0.981423 0.000000 6 N 7.594500 7.071051 4.051917 4.794174 4.071017 7 N 5.583249 6.090733 4.038560 2.738708 1.908283 8 N 5.634077 6.222701 2.973150 2.936995 2.482607 9 N 2.563037 5.667319 5.355174 4.202371 5.167378 10 N 9.354062 11.797828 12.292404 11.747417 12.725760 11 C 6.834154 6.610742 4.506631 4.000178 3.129431 12 C 6.900789 6.810507 3.004916 4.229309 3.723964 13 C 4.674767 6.145335 2.759839 2.414663 2.475609 14 C 3.358184 4.913048 2.962707 1.379822 1.914649 15 C 3.713594 3.694848 2.420329 2.484793 2.961859 16 C 3.609532 2.337200 3.598728 2.812353 3.200839 17 C 4.722375 1.343727 3.984435 4.133232 4.414728 18 C 5.646687 2.403808 3.560238 5.049289 5.359413 19 C 5.833101 3.575944 2.341465 4.851924 5.129944 20 C 5.126796 4.059441 1.354107 3.792130 4.070787 21 C 2.870049 4.869832 3.257625 2.401662 3.216929 22 C 1.744090 5.042024 4.683791 2.908120 3.875443 23 C 1.715412 6.065293 7.077029 4.513217 5.439959 24 C 2.543862 6.208340 6.676886 4.944743 5.919673 25 C 3.990067 7.230732 7.727472 6.398917 7.376424 26 C 4.707695 8.084774 9.060945 7.371262 8.335126 27 C 6.081495 9.172635 10.102892 8.701564 9.672019 28 C 6.769286 9.493655 9.994004 9.168741 10.147323 29 C 6.299595 8.784843 8.808339 8.415630 9.384828 30 C 4.983984 7.643073 7.597529 7.032099 8.000716 31 C 8.199164 10.752487 11.250057 10.594956 11.573456 32 H 7.348287 6.913418 5.481549 4.582493 3.630790 33 H 7.407089 7.256103 2.722823 4.920363 4.568587 34 H 3.018998 2.587717 4.475009 2.443320 2.843019 35 H 6.279977 2.671053 4.491476 6.024798 6.383384 36 H 3.735304 5.613929 3.060460 3.328287 4.062845 37 H 2.445413 6.676684 8.112296 5.281769 6.153007 38 H 4.433766 8.072465 9.397446 7.233142 8.164632 39 H 6.778372 9.919241 11.115801 9.496809 10.454671 40 H 7.123290 9.274952 8.949847 9.027849 9.979264 41 H 4.916616 7.242916 6.675346 6.577031 7.518392 42 H 5.273352 6.493379 2.225707 3.351813 3.511002 43 H 4.671551 6.974384 3.801275 2.604185 2.692963 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203380 6.631977 6.149758 0.000000 10 N 15.705918 14.236571 13.662388 7.611574 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436851 12 C 1.320452 2.198062 1.340252 7.204707 14.605950 13 C 3.609113 2.433019 1.453472 4.887418 12.313876 14 C 4.484045 2.893494 2.443257 3.775367 11.367908 15 C 4.974072 3.807949 3.319597 3.611052 10.982755 16 C 5.599182 4.308719 4.240187 4.037013 11.148551 17 C 6.198075 5.269852 5.174629 4.841705 11.403546 18 C 6.475140 5.939007 5.545598 5.117062 11.271995 19 C 5.720279 5.424990 4.768228 5.065559 11.466689 20 C 4.817862 4.332868 3.561521 4.532445 11.479152 21 C 5.799715 4.359280 3.772981 2.408598 9.944046 22 C 7.094275 5.403923 5.045812 1.298885 8.870303 23 C 9.187035 7.245254 7.168323 2.302650 7.767993 24 C 9.313551 7.569922 7.251207 1.377489 6.861097 25 C 10.645629 8.982816 8.577721 2.458129 5.386656 26 C 11.820882 10.043160 9.749492 3.742776 4.826613 27 C 13.056425 11.343069 10.980752 4.877946 3.505863 28 C 13.239023 11.693823 11.180686 5.071967 2.591308 29 C 12.209179 10.805587 10.182848 4.218837 3.507076 30 C 10.881578 9.433932 8.844793 2.834657 4.828398 31 C 14.598764 13.098547 12.548488 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203908 33 H 2.148074 3.227087 2.129524 7.349038 14.523700 34 H 5.898959 4.286034 4.496368 4.125120 11.235840 35 H 7.515007 7.021999 6.627651 5.553723 11.027561 36 H 6.057247 4.903719 4.051112 2.561361 9.696420 37 H 10.039072 8.014597 8.054805 3.345516 7.736193 38 H 11.859222 9.957861 9.806430 4.102643 5.627230 39 H 13.964179 12.180574 11.887442 5.843177 3.487070 40 H 12.529889 11.279831 10.551553 4.847627 3.489266 41 H 10.106941 8.806856 8.110571 2.454880 5.645766 42 H 3.933511 3.308623 2.067830 4.952374 12.116595 43 H 4.151385 2.776224 2.082903 5.064231 12.354643 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612092 1.516165 0.000000 15 C 4.733861 4.148414 2.692118 1.562800 0.000000 16 C 5.135422 5.062744 3.899768 2.590203 1.481175 17 C 5.873284 5.756848 4.988721 3.820901 2.452508 18 C 6.446919 5.898196 5.303716 4.366318 2.817750 19 C 5.908795 4.980179 4.497921 3.874426 2.430282 20 C 4.962116 3.929155 3.172672 2.669600 1.471204 21 C 5.507346 4.805587 2.594816 1.469419 1.578237 22 C 6.626135 6.180049 3.870023 2.618386 2.688001 23 C 8.501443 8.398476 6.064267 4.790681 4.901802 24 C 8.810887 8.385425 6.021027 4.834206 4.745741 25 C 10.214051 9.657927 7.295291 6.185320 5.980038 26 C 11.294250 10.884060 8.492233 7.339920 7.191240 27 C 12.587410 12.074358 9.688751 8.585265 8.365418 28 C 12.907222 12.178745 9.850807 8.844019 8.517349 29 C 11.982254 11.103930 8.846909 7.919598 7.529568 30 C 10.617995 9.801001 7.521644 6.551893 6.203114 31 C 14.304297 13.514316 11.206634 10.236485 9.873609 32 H 1.080538 3.135850 4.464264 4.895188 5.516714 33 H 3.149724 1.079865 2.881252 4.052968 4.429370 34 H 5.197871 5.478174 4.174151 2.767360 2.220290 35 H 7.509677 6.948079 6.340769 5.367478 3.807618 36 H 5.982677 4.912566 2.752881 2.177942 2.208629 37 H 9.265397 9.315595 7.003098 5.730340 5.880440 38 H 11.218142 11.004179 8.611619 7.405229 7.360622 39 H 13.435034 13.015378 10.612750 9.482977 9.299263 40 H 12.413951 11.378537 9.215827 8.391892 7.930332 41 H 9.946793 8.985471 6.791009 5.916736 5.504205 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891548 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737817 4.070468 3.646717 2.647994 22 C 3.122323 4.173994 4.696524 4.618988 3.883265 23 C 4.786222 5.660624 6.400003 6.679892 6.159915 24 C 4.871946 5.629626 6.067500 6.226506 5.782660 25 C 6.121217 6.705868 6.956747 7.135484 6.839545 26 C 7.173919 7.732721 8.093685 8.394729 8.132311 27 C 8.379972 8.837862 9.065738 9.362270 9.189598 28 C 8.675987 9.047766 9.053118 9.244802 9.144804 29 C 7.835451 8.194270 8.057924 8.123225 8.022543 30 C 6.531712 6.990738 6.951159 6.992577 6.791883 31 C 10.036773 10.337376 10.259296 10.453202 10.421470 32 H 5.687589 6.360045 7.060134 6.670656 5.822026 33 H 5.510844 6.108048 5.998490 4.906514 3.911569 34 H 1.081342 2.107539 3.396083 3.843922 3.427140 35 H 3.305244 2.186171 1.088390 2.159199 3.324192 36 H 3.479322 4.391351 4.388036 3.711106 2.720456 37 H 5.619653 6.443309 7.270286 7.651885 7.172028 38 H 7.210908 7.831811 8.375110 8.754595 8.441093 39 H 9.229914 9.681218 9.979969 10.342351 10.178125 40 H 8.337558 8.617599 8.304206 8.276487 8.242130 41 H 5.999771 6.446767 6.263973 6.158104 5.942476 42 H 4.300113 5.231668 5.249866 4.237857 2.939468 43 H 4.683446 5.875085 6.284205 5.526972 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475926 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346271 9.049094 9.481729 10.915902 33 H 5.014364 6.460997 8.788463 8.612001 9.788732 34 H 2.959983 3.087631 4.335751 4.719745 6.058488 35 H 4.902220 5.340561 6.806820 6.389184 7.097570 36 H 1.084787 2.123879 4.473734 3.903872 4.933687 37 H 4.931776 3.482872 1.079503 2.208197 2.944522 38 H 6.307093 4.853332 2.725981 2.737201 2.160120 39 H 8.228263 6.870285 5.066915 4.650972 3.402260 40 H 6.929261 6.142960 5.894765 4.629056 3.402270 41 H 4.453728 3.723104 4.037299 2.672252 2.142747 42 H 2.761018 4.149893 6.478415 6.206920 7.348789 43 H 3.054080 4.067475 6.032199 6.075729 7.344312 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929675 13.252099 13.650151 12.783013 11.407888 33 H 11.075733 12.195940 12.177829 11.026707 9.779175 34 H 6.969146 8.247133 8.713346 8.012025 6.689529 35 H 8.171690 9.030420 8.948812 7.984074 7.003215 36 H 6.264240 7.322200 7.297143 6.197585 4.909187 37 H 2.913293 4.249065 5.290678 5.314698 4.315546 38 H 1.083776 2.128879 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628205 9.735036 9.742251 8.635609 7.371096 43 H 8.468401 9.671495 9.894843 8.958994 7.647905 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464788 4.164852 0.000000 34 H 10.104889 5.615484 6.075247 0.000000 35 H 10.069647 8.092428 6.992958 4.187331 0.000000 36 H 8.611044 6.910828 4.891510 3.968929 5.151657 37 H 6.630389 9.733331 9.761093 5.043113 7.621784 38 H 4.579740 11.774684 11.296360 6.846459 8.506064 39 H 2.672691 14.056940 13.177971 9.017534 9.920883 40 H 2.673503 13.263411 11.200786 8.632991 8.174007 41 H 4.595033 10.788724 8.889322 6.303626 6.364856 42 H 11.044056 5.197641 2.576500 4.785608 6.232285 43 H 11.248739 4.794998 3.549549 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628204 2.245096 0.000000 39 H 8.326082 4.696558 2.451927 0.000000 40 H 6.506378 6.336501 4.950084 4.296197 0.000000 41 H 4.090033 4.788002 4.288778 4.949116 2.476871 42 H 2.499594 7.481375 8.878826 10.711902 8.882110 43 H 3.188511 6.905882 8.532976 10.555658 9.373377 41 42 43 41 H 0.000000 42 H 6.532828 0.000000 43 H 6.992987 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193393 0.0637135 0.0615753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8030978601 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.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= 36101883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1682 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1769 1235. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001026 0.000000091 -0.000000426 2 9 0.000000484 0.000001887 -0.000000371 3 9 0.000001307 -0.000000302 0.000000541 4 8 -0.000000567 -0.000000119 -0.000000151 5 1 -0.000000553 -0.000000034 -0.000000135 6 7 0.000000774 -0.000000478 0.000000305 7 7 -0.000000182 -0.000000340 0.000000113 8 7 0.000000332 -0.000000693 0.000000258 9 7 -0.000000307 -0.000000116 -0.000000002 10 7 -0.000000359 -0.000000201 -0.000000089 11 6 0.000000149 -0.000000199 0.000000170 12 6 0.000000755 -0.000000771 0.000000536 13 6 0.000000119 -0.000000830 0.000000306 14 6 0.000000020 -0.000000341 0.000000086 15 6 0.000000438 0.000000267 0.000000086 16 6 0.000000303 0.000000834 -0.000000158 17 6 0.000000798 0.000001410 -0.000000174 18 6 0.000001315 0.000001191 0.000000081 19 6 0.000001492 0.000000813 0.000000288 20 6 0.000001164 0.000000118 0.000000389 21 6 0.000000093 -0.000000319 0.000000114 22 6 -0.000000373 -0.000000157 -0.000000053 23 6 -0.000001153 0.000000199 -0.000000490 24 6 -0.000000661 0.000000011 -0.000000251 25 6 -0.000000630 -0.000000023 -0.000000216 26 6 -0.000001104 0.000000105 -0.000000479 27 6 -0.000001099 -0.000000010 -0.000000409 28 6 -0.000000470 -0.000000174 -0.000000236 29 6 0.000000059 -0.000000192 0.000000024 30 6 -0.000000077 -0.000000290 0.000000000 31 6 -0.000000491 -0.000000043 0.000000115 32 1 -0.000000056 -0.000000017 -0.000000013 33 1 0.000001198 -0.000000964 0.000000704 34 1 -0.000000185 0.000000926 -0.000000351 35 1 0.000001569 0.000001574 0.000000067 36 1 0.000000408 -0.000000603 0.000000321 37 1 -0.000001588 0.000000320 -0.000000673 38 1 -0.000001541 0.000000273 -0.000000616 39 1 -0.000001426 0.000000198 -0.000000546 40 1 0.000000416 -0.000000410 0.000000287 41 1 0.000000287 -0.000000358 0.000000223 42 1 0.000000579 -0.000001028 0.000000523 43 1 -0.000000208 -0.000001204 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000634 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 0.000000041 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= 2.23D-11 DEPred=-2.09D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-3.60520433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988010D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00000 0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 -0.00000 0.00000 -0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 0.00000 0.00000 2.53928 R4 2.55889 -0.00000 0.00000 -0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 0.00000 -0.00000 -0.00000 1.85462 R6 2.60748 -0.00000 0.00000 -0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 0.00000 0.00000 2.49529 R9 2.56067 -0.00000 0.00000 -0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 0.00000 0.00000 2.49302 R11 2.53271 -0.00000 0.00000 -0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 0.00000 0.00000 2.45454 R14 2.60308 -0.00000 0.00000 -0.00000 -0.00000 2.60308 R15 2.18702 -0.00000 0.00000 0.00000 0.00000 2.18702 R16 2.04192 -0.00000 0.00000 -0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 0.00000 -0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 R20 2.06533 -0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 -0.00000 0.00000 -0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 0.00000 -0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 0.00000 -0.00000 -0.00000 2.78017 R25 2.98244 -0.00000 0.00000 0.00000 0.00000 2.98244 R26 2.53943 -0.00000 0.00000 -0.00000 -0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 -0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 0.00000 0.00000 0.00000 0.00000 2.54350 R30 2.05676 -0.00000 0.00000 -0.00000 -0.00000 2.05676 R31 2.51455 0.00000 0.00000 0.00000 0.00000 2.51455 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R34 2.57971 0.00000 0.00000 0.00000 0.00000 2.57971 R35 2.03996 -0.00000 0.00000 -0.00000 -0.00000 2.03996 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.64264 -0.00000 0.00000 -0.00000 -0.00000 2.64264 R39 2.61413 0.00000 0.00000 0.00000 0.00000 2.61413 R40 2.04804 -0.00000 0.00000 -0.00000 -0.00000 2.04804 R41 2.64239 0.00000 0.00000 0.00000 0.00000 2.64239 R42 2.04801 0.00000 0.00000 -0.00000 -0.00000 2.04801 R43 2.64046 0.00000 0.00000 0.00000 0.00000 2.64046 R44 2.70984 0.00000 0.00000 0.00000 0.00000 2.70984 R45 2.61600 0.00000 0.00000 0.00000 0.00000 2.61600 R46 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R47 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 A1 1.55305 -0.00000 0.00000 -0.00000 -0.00000 1.55305 A2 1.87018 -0.00000 0.00000 -0.00000 -0.00000 1.87018 A3 1.79659 -0.00000 0.00000 -0.00000 -0.00000 1.79659 A4 1.79565 -0.00000 0.00000 -0.00000 -0.00000 1.79565 A5 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A6 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A7 2.28106 -0.00000 0.00000 -0.00000 -0.00000 2.28106 A8 1.95535 -0.00000 0.00000 -0.00000 -0.00000 1.95535 A9 1.99863 0.00000 0.00000 0.00000 0.00000 1.99863 A10 2.15877 -0.00000 0.00000 -0.00000 -0.00000 2.15877 A11 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.21142 -0.00000 0.00000 -0.00000 -0.00000 2.21142 A14 2.14510 -0.00000 0.00000 -0.00000 -0.00000 2.14510 A15 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A16 1.88839 -0.00000 0.00000 -0.00000 -0.00000 1.88839 A17 1.90143 -0.00000 0.00000 -0.00000 -0.00000 1.90143 A18 1.95976 0.00000 0.00000 -0.00000 -0.00000 1.95975 A19 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A20 1.90651 0.00000 0.00000 -0.00000 -0.00000 1.90651 A21 1.97043 -0.00000 0.00000 0.00000 0.00000 1.97043 A22 2.00848 -0.00000 0.00000 0.00000 0.00000 2.00848 A23 2.00472 -0.00000 0.00000 -0.00000 -0.00000 2.00472 A24 2.12810 0.00000 0.00000 -0.00000 -0.00000 2.12810 A25 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0.00000 0.00000 0.00000 2.10098 A63 2.07323 -0.00000 0.00000 -0.00000 -0.00000 2.07323 A64 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A65 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A66 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A67 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A68 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A69 2.09607 0.00000 0.00000 -0.00000 -0.00000 2.09607 A70 2.09108 -0.00000 0.00000 -0.00000 -0.00000 2.09108 A71 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A72 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A73 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A74 2.07542 0.00000 0.00000 -0.00000 -0.00000 2.07542 A75 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A76 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 A77 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 0.01023 0.00000 0.00000 0.00000 0.00000 0.01023 D2 3.12739 0.00000 0.00000 0.00000 0.00000 3.12739 D3 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D4 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-0.00000 -2.56499 D41 2.45232 0.00000 0.00000 0.00000 0.00000 2.45232 D42 -0.07057 0.00000 0.00000 0.00000 0.00000 -0.07057 D43 0.09847 -0.00000 0.00000 -0.00000 -0.00000 0.09847 D44 2.66864 -0.00000 0.00000 -0.00000 -0.00000 2.66864 D45 -2.35732 -0.00000 0.00000 -0.00000 -0.00000 -2.35732 D46 0.21285 0.00000 0.00000 0.00000 0.00000 0.21285 D47 -2.86659 -0.00000 0.00000 -0.00000 -0.00000 -2.86660 D48 0.28901 -0.00000 0.00000 -0.00000 -0.00000 0.28901 D49 -0.27285 -0.00000 0.00000 -0.00000 -0.00000 -0.27285 D50 2.88275 -0.00000 0.00000 -0.00000 -0.00000 2.88275 D51 2.30172 0.00000 0.00000 -0.00000 -0.00000 2.30172 D52 -0.82586 0.00000 0.00000 -0.00000 -0.00000 -0.82586 D53 0.05896 0.00000 0.00000 0.00001 0.00001 0.05897 D54 3.05693 -0.00000 0.00000 0.00000 0.00000 3.05693 D55 -2.49214 0.00000 0.00000 0.00000 0.00000 -2.49214 D56 0.50583 -0.00000 0.00000 0.00000 0.00000 0.50583 D57 1.22439 0.00000 0.00000 0.00001 0.00001 1.22439 D58 -2.06083 0.00000 0.00000 0.00000 0.00000 -2.06083 D59 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0.00000 0.00000 0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D99 3.13993 -0.00000 0.00000 0.00001 0.00001 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D112 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.652604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704813 5.287708 7.303590 2 9 0 -1.133246 7.890949 3.766160 3 9 0 3.822576 9.715659 3.919569 4 8 0 3.136772 5.682795 4.877090 5 1 0 3.383854 5.429997 3.961538 6 7 0 5.344251 7.383668 0.976038 7 7 0 4.519327 5.987262 2.532657 8 7 0 5.005888 7.108934 3.116840 9 7 0 2.010133 7.549709 8.469475 10 7 0 -0.422621 9.362527 15.450267 11 6 0 4.742453 6.202938 1.250428 12 6 0 5.487715 7.927067 2.170914 13 6 0 4.928923 7.269566 4.559357 14 6 0 3.522458 6.995630 5.054908 15 6 0 2.376012 8.048010 4.911732 16 6 0 1.037590 7.525814 4.551431 17 6 0 0.081562 8.356579 4.102364 18 6 0 0.274783 9.788471 4.207926 19 6 0 1.550875 10.215988 4.186962 20 6 0 2.585946 9.400613 4.372444 21 6 0 3.025141 7.624236 6.286461 22 6 0 2.275311 6.935006 7.356406 23 6 0 1.066992 5.490194 8.883090 24 6 0 1.322297 6.746503 9.352207 25 6 0 0.939917 7.292739 10.667429 26 6 0 0.257133 6.517394 11.611081 27 6 0 -0.095488 7.044556 12.840464 28 6 0 0.233004 8.368269 13.148858 29 6 0 0.915231 9.152623 12.215197 30 6 0 1.262869 8.615115 10.987764 31 6 0 -0.129877 8.918745 14.422282 32 1 0 4.461227 5.483679 0.494690 33 1 0 5.921487 8.890501 2.393949 34 1 0 0.833431 6.470117 4.665992 35 1 0 -0.580728 10.406715 4.473384 36 1 0 3.628619 8.430194 6.690202 37 1 0 0.550511 4.677658 9.371309 38 1 0 -0.004211 5.489145 11.389779 39 1 0 -0.624228 6.436070 13.564832 40 1 0 1.169577 10.178669 12.454637 41 1 0 1.791146 9.216201 10.258687 42 1 0 5.264829 8.271453 4.807230 43 1 0 5.590745 6.540334 5.033379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229231 0.000000 3 F 5.961817 5.283302 0.000000 4 O 2.845084 4.933879 4.201328 0.000000 5 H 3.742824 5.147684 4.308264 0.981423 0.000000 6 N 7.594503 7.071074 4.051919 4.794178 4.071020 7 N 5.583248 6.090742 4.038555 2.738708 1.908283 8 N 5.634078 6.222712 2.973149 2.936996 2.482608 9 N 2.563038 5.667315 5.355178 4.202370 5.167377 10 N 9.354062 11.797834 12.292412 11.747416 12.725758 11 C 6.834155 6.610759 4.506627 4.000180 3.129433 12 C 6.900791 6.810525 3.004920 4.229311 3.723966 13 C 4.674768 6.145338 2.759837 2.414663 2.475609 14 C 3.358184 4.913049 2.962706 1.379821 1.914648 15 C 3.713591 3.694847 2.420328 2.484793 2.961858 16 C 3.609527 2.337200 3.598725 2.812354 3.200840 17 C 4.722368 1.343728 3.984432 4.133234 4.414730 18 C 5.646680 2.403808 3.560237 5.049290 5.359414 19 C 5.833096 3.575945 2.341465 4.851925 5.129945 20 C 5.126793 4.059441 1.354107 3.792130 4.070786 21 C 2.870048 4.869829 3.257627 2.401662 3.216928 22 C 1.744090 5.042020 4.683792 2.908119 3.875442 23 C 1.715412 6.065281 7.077028 4.513216 5.439958 24 C 2.543862 6.208331 6.676888 4.944741 5.919672 25 C 3.990067 7.230725 7.727476 6.398916 7.376423 26 C 4.707695 8.084714 9.060941 7.371263 8.335126 27 C 6.081495 9.172585 10.102890 8.701564 9.672019 28 C 6.769286 9.493655 9.994011 9.168739 10.147321 29 C 6.299596 8.784891 8.808355 8.415627 9.384825 30 C 4.983984 7.643125 7.597544 7.032095 8.000713 31 C 8.199165 10.752491 11.250064 10.594955 11.573454 32 H 7.348288 6.913436 5.481544 4.582494 3.630792 33 H 7.407093 7.256123 2.722834 4.920366 4.568589 34 H 3.018993 2.587717 4.475006 2.443321 2.843020 35 H 6.279968 2.671053 4.491476 6.024799 6.383386 36 H 3.735304 5.613927 3.060464 3.328286 4.062844 37 H 2.445412 6.676674 8.112295 5.281766 6.153005 38 H 4.433766 8.072358 9.397434 7.233146 8.164634 39 H 6.778372 9.919161 11.115794 9.496810 10.454672 40 H 7.123291 9.275036 8.949870 9.027843 9.979260 41 H 4.916616 7.243016 6.675372 6.577025 7.518387 42 H 5.273353 6.493379 2.225705 3.351813 3.511002 43 H 4.671552 6.974386 3.801273 2.604186 2.692965 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355049 0.000000 9 N 8.203384 6.631976 6.149759 0.000000 10 N 15.705923 14.236569 13.662387 7.611574 0.000000 11 C 1.353356 1.319247 2.091344 7.835433 15.436853 12 C 1.320452 2.198062 1.340251 7.204710 14.605952 13 C 3.609113 2.433020 1.453472 4.887416 12.313871 14 C 4.484048 2.893494 2.443259 3.775367 11.367908 15 C 4.974081 3.807949 3.319601 3.611054 10.982760 16 C 5.599194 4.308722 4.240193 4.037014 11.148558 17 C 6.198094 5.269857 5.174637 4.841703 11.403553 18 C 6.475158 5.939012 5.545606 5.117059 11.272002 19 C 5.720294 5.424993 4.768235 5.065558 11.466696 20 C 4.817872 4.332868 3.561525 4.532446 11.479159 21 C 5.799719 4.359280 3.772982 2.408598 9.944046 22 C 7.094279 5.403923 5.045813 1.298885 8.870303 23 C 9.187038 7.245253 7.168323 2.302650 7.767993 24 C 9.313555 7.569921 7.251207 1.377489 6.861097 25 C 10.645633 8.982815 8.577721 2.458129 5.386656 26 C 11.820886 10.043163 9.749499 3.742776 4.826613 27 C 13.056430 11.343071 10.980758 4.877947 3.505863 28 C 13.239027 11.693822 11.180685 5.071967 2.591308 29 C 12.209182 10.805582 10.182841 4.218836 3.507076 30 C 10.881581 9.433927 8.844785 2.834656 4.828398 31 C 14.598768 13.098545 12.548487 6.472234 1.157322 32 H 2.149741 2.100067 3.132695 8.594972 16.203910 33 H 2.148074 3.227087 2.129524 7.349042 14.523703 34 H 5.898969 4.286035 4.496372 4.125122 11.235848 35 H 7.515026 7.022004 6.627658 5.553718 11.027569 36 H 6.057250 4.903718 4.051113 2.561360 9.696419 37 H 10.039075 8.014595 8.054805 3.345516 7.736194 38 H 11.859227 9.957868 9.806443 4.102644 5.627230 39 H 13.964184 12.180578 11.887451 5.843177 3.487070 40 H 12.529891 11.279823 10.551541 4.847626 3.489266 41 H 10.106944 8.806847 8.110556 2.454878 5.645766 42 H 3.933511 3.308622 2.067830 4.952373 12.116590 43 H 4.151384 2.776227 2.082903 5.064226 12.354631 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073183 3.612095 1.516165 0.000000 15 C 4.733865 4.148422 2.692118 1.562800 0.000000 16 C 5.135429 5.062754 3.899769 2.590204 1.481175 17 C 5.873296 5.756863 4.988722 3.820901 2.452507 18 C 6.446930 5.898212 5.303716 4.366318 2.817749 19 C 5.908804 4.980193 4.497921 3.874426 2.430282 20 C 4.962120 3.929165 3.172671 2.669599 1.471203 21 C 5.507348 4.805591 2.594815 1.469419 1.578238 22 C 6.626137 6.180053 3.870022 2.618385 2.688002 23 C 8.501444 8.398478 6.064267 4.790681 4.901799 24 C 8.810889 8.385428 6.021026 4.834206 4.745741 25 C 10.214052 9.657930 7.295289 6.185320 5.980038 26 C 11.294252 10.884067 8.492243 7.339922 7.191225 27 C 12.587412 12.074364 9.688760 8.585266 8.365406 28 C 12.907224 12.178747 9.850803 8.844018 8.517352 29 C 11.982255 11.103928 8.846893 7.919595 7.529586 30 C 10.617996 9.800999 7.521627 6.551890 6.203134 31 C 14.304299 13.514318 11.206629 10.236484 9.873613 32 H 1.080538 3.135849 4.464264 4.895189 5.516717 33 H 3.149723 1.079865 2.881251 4.052972 4.429381 34 H 5.197876 5.478182 4.174152 2.767361 2.220291 35 H 7.509689 6.948095 6.340769 5.367477 3.807617 36 H 5.982678 4.912569 2.752880 2.177942 2.208630 37 H 9.265397 9.315596 7.003096 5.730338 5.880438 38 H 11.218145 11.004189 8.611642 7.405233 7.360594 39 H 13.435035 13.015386 10.612765 9.482980 9.299244 40 H 12.413951 11.378532 9.215802 8.391887 7.930360 41 H 9.946794 8.985464 6.790979 5.916730 5.504241 42 H 4.147586 2.668041 1.085381 2.173689 2.899329 43 H 3.891549 3.182349 1.092924 2.117916 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762849 2.371379 1.345964 0.000000 20 C 2.438097 2.726699 2.349249 1.330643 0.000000 21 C 2.640147 3.737815 4.070466 3.646716 2.647994 22 C 3.122322 4.173991 4.696521 4.618986 3.883265 23 C 4.786217 5.660616 6.399995 6.679887 6.159912 24 C 4.871944 5.629620 6.067494 6.226502 5.782659 25 C 6.121217 6.705864 6.956743 7.135483 6.839546 26 C 7.173889 7.732675 8.093638 8.394696 8.132293 27 C 8.379949 8.837824 9.065698 9.362243 9.189584 28 C 8.675992 9.047769 9.053120 9.244806 9.144807 29 C 7.835483 8.194312 8.057970 8.123260 8.022566 30 C 6.531747 6.990784 6.951208 6.992615 6.791907 31 C 10.036779 10.337381 10.259301 10.453208 10.421475 32 H 5.687596 6.360057 7.060146 6.670665 5.822030 33 H 5.510858 6.108066 5.998510 4.906532 3.911584 34 H 1.081342 2.107539 3.396083 3.843923 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479322 4.391348 4.388032 3.711104 2.720456 37 H 5.619649 6.443303 7.270279 7.651881 7.172026 38 H 7.210851 7.831728 8.375026 8.754537 8.441060 39 H 9.229874 9.681157 9.979906 10.342307 10.178101 40 H 8.337609 8.617671 8.304286 8.276548 8.242167 41 H 5.999836 6.446855 6.264070 6.158178 5.942523 42 H 4.300112 5.231666 5.249863 4.237854 2.939465 43 H 4.683446 5.875086 6.284204 5.526971 4.200816 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889853 2.424516 0.000000 24 C 3.615092 2.219682 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407745 3.777153 2.419863 28 C 7.445945 6.306961 5.213025 4.269805 2.795349 29 C 6.475925 5.511397 4.953722 3.761892 2.419786 30 C 5.117587 4.127296 3.772686 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339475 7.346273 9.049095 9.481730 10.915903 33 H 5.014369 6.461001 8.788467 8.612005 9.788736 34 H 2.959983 3.087632 4.335748 4.719745 6.058489 35 H 4.902217 5.340557 6.806810 6.389176 7.097564 36 H 1.084787 2.123879 4.473734 3.903872 4.933687 37 H 4.931774 3.482871 1.079503 2.208198 2.944522 38 H 6.307094 4.853332 2.725980 2.737202 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402271 41 H 4.453726 3.723104 4.037300 2.672252 2.142747 42 H 2.761017 4.149892 6.478415 6.206919 7.348787 43 H 3.054077 4.067472 6.032198 6.075725 7.344307 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420012 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453197 3.718581 32 H 11.929674 13.252099 13.650153 12.783017 11.407892 33 H 11.075742 12.195949 12.177833 11.026705 9.779172 34 H 6.969119 8.247112 8.713352 8.012055 6.689562 35 H 8.171631 9.030371 8.948814 7.984129 7.003273 36 H 6.264247 7.322206 7.297142 6.197577 4.909177 37 H 2.913293 4.249065 5.290679 5.314700 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866404 3.401751 2.153290 1.083878 2.145954 41 H 3.386108 3.865359 3.391147 2.144575 1.082559 42 H 8.628217 9.735045 9.742247 8.635591 7.371078 43 H 8.468419 9.671508 9.894834 8.958962 7.647872 31 32 33 34 35 31 C 0.000000 32 H 15.061731 0.000000 33 H 13.464791 4.164851 0.000000 34 H 10.104897 5.615490 6.075257 0.000000 35 H 10.069653 8.092441 6.992978 4.187332 0.000000 36 H 8.611042 6.910829 4.891514 3.968930 5.151652 37 H 6.630390 9.733331 9.761095 5.043110 7.621776 38 H 4.579740 11.774682 11.296374 6.846405 8.505963 39 H 2.672691 14.056938 13.177983 9.017499 9.920804 40 H 2.673503 13.263417 11.200780 8.633038 8.174104 41 H 4.595034 10.788730 8.889314 6.303684 6.364970 42 H 11.044051 5.197640 2.576499 4.785608 6.232281 43 H 11.248727 4.795000 3.549544 4.771996 7.304079 36 37 38 39 40 36 H 0.000000 37 H 5.544783 0.000000 38 H 6.628217 2.245094 0.000000 39 H 8.326091 4.696558 2.451927 0.000000 40 H 6.506364 6.336503 4.950084 4.296198 0.000000 41 H 4.090013 4.788004 4.288778 4.949116 2.476871 42 H 2.499592 7.481375 8.878849 10.711919 8.882083 43 H 3.188506 6.905879 8.533016 10.555684 9.373328 41 42 43 41 H 0.000000 42 H 6.532794 0.000000 43 H 6.992930 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193390 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8028935934 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= 0.000051 -0.000041 0.000027 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 912 274. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2070 1774. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001077 0.000000303 -0.000000394 2 9 0.000000782 0.000002068 -0.000000432 3 9 0.000001376 -0.000000083 0.000000547 4 8 -0.000000517 -0.000000116 -0.000000199 5 1 -0.000000560 -0.000000219 -0.000000336 6 7 0.000000553 -0.000000564 0.000000765 7 7 -0.000000032 -0.000000340 -0.000000094 8 7 0.000000066 -0.000000538 0.000000599 9 7 -0.000000158 -0.000000280 -0.000000234 10 7 -0.000000318 -0.000000255 -0.000000263 11 6 0.000000155 -0.000000418 -0.000000045 12 6 0.000000970 -0.000000628 0.000000300 13 6 0.000000456 -0.000000926 0.000000384 14 6 -0.000000160 -0.000000181 0.000000109 15 6 0.000000595 -0.000000022 0.000000181 16 6 0.000000232 0.000000925 -0.000000138 17 6 0.000000422 0.000001098 -0.000000145 18 6 0.000001377 0.000001424 0.000000115 19 6 0.000001625 0.000000255 0.000000393 20 6 0.000001009 0.000000521 0.000000125 21 6 0.000000147 -0.000000125 0.000000071 22 6 -0.000000249 -0.000000024 -0.000000132 23 6 -0.000001211 0.000000079 -0.000000390 24 6 -0.000000816 -0.000000066 -0.000000147 25 6 -0.000000647 -0.000000126 -0.000000189 26 6 -0.000001128 0.000000156 -0.000000350 27 6 -0.000000946 0.000000060 -0.000000458 28 6 -0.000000504 -0.000000038 -0.000000048 29 6 -0.000000067 -0.000000404 -0.000000002 30 6 -0.000000070 -0.000000115 0.000000126 31 6 -0.000000452 -0.000000127 0.000000001 32 1 -0.000000097 -0.000000033 -0.000000030 33 1 0.000001127 -0.000000894 0.000000719 34 1 -0.000000213 0.000000935 -0.000000315 35 1 0.000001520 0.000001589 0.000000051 36 1 0.000000370 -0.000000625 0.000000369 37 1 -0.000001627 0.000000345 -0.000000609 38 1 -0.000001519 0.000000262 -0.000000626 39 1 -0.000001397 0.000000196 -0.000000536 40 1 0.000000379 -0.000000401 0.000000268 41 1 0.000000240 -0.000000364 0.000000181 42 1 0.000000566 -0.000001081 0.000000522 43 1 -0.000000201 -0.000001224 0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000078 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= -5.23D-11 DEPred=-2.65D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06576 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-4.57729891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97988010D-03 Skip linear search -- no minimum in search direction. 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 3.29585 -0.00000 0.00000 0.00000 0.00000 3.29585 R2 3.24166 0.00000 0.00000 0.00000 0.00000 3.24166 R3 2.53928 -0.00000 0.00000 -0.00000 -0.00000 2.53928 R4 2.55889 0.00000 0.00000 0.00000 0.00000 2.55889 R5 1.85462 0.00000 0.00000 0.00000 0.00000 1.85462 R6 2.60748 0.00000 0.00000 0.00000 0.00000 2.60749 R7 2.55747 -0.00000 0.00000 -0.00000 -0.00000 2.55747 R8 2.49529 -0.00000 0.00000 -0.00000 -0.00000 2.49529 R9 2.56067 0.00000 0.00000 0.00000 0.00000 2.56067 R10 2.49302 -0.00000 0.00000 -0.00000 -0.00000 2.49302 R11 2.53271 0.00000 0.00000 0.00000 0.00000 2.53271 R12 2.74666 -0.00000 0.00000 -0.00000 -0.00000 2.74666 R13 2.45454 -0.00000 0.00000 -0.00000 -0.00000 2.45454 R14 2.60308 0.00000 0.00000 0.00000 0.00000 2.60308 R15 2.18702 -0.00000 0.00000 -0.00000 -0.00000 2.18702 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R18 2.86514 -0.00000 0.00000 0.00000 0.00000 2.86514 R19 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R20 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 -0.00000 2.95326 R22 2.77680 0.00000 0.00000 0.00000 0.00000 2.77680 R23 2.79902 0.00000 0.00000 0.00000 0.00000 2.79902 R24 2.78017 0.00000 0.00000 0.00000 0.00000 2.78017 R25 2.98244 -0.00000 0.00000 -0.00000 -0.00000 2.98244 R26 2.53943 0.00000 0.00000 0.00000 0.00000 2.53943 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73769 0.00000 0.00000 0.00000 0.00000 2.73769 R29 2.54350 -0.00000 0.00000 -0.00000 -0.00000 2.54350 R30 2.05676 0.00000 0.00000 0.00000 0.00000 2.05676 R31 2.51455 -0.00000 0.00000 -0.00000 -0.00000 2.51455 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R34 2.57971 -0.00000 0.00000 -0.00000 -0.00000 2.57971 R35 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64415 -0.00000 0.00000 -0.00000 -0.00000 2.64415 R38 2.64264 0.00000 0.00000 0.00000 0.00000 2.64264 R39 2.61413 -0.00000 0.00000 -0.00000 -0.00000 2.61413 R40 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R41 2.64239 -0.00000 0.00000 -0.00000 -0.00000 2.64239 R42 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R43 2.64046 -0.00000 0.00000 -0.00000 -0.00000 2.64046 R44 2.70984 -0.00000 0.00000 -0.00000 -0.00000 2.70984 R45 2.61600 -0.00000 0.00000 -0.00000 -0.00000 2.61600 R46 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R47 2.04574 -0.00000 0.00000 0.00000 0.00000 2.04574 A1 1.55305 0.00000 0.00000 0.00000 0.00000 1.55305 A2 1.87018 0.00000 0.00000 0.00000 0.00000 1.87018 A3 1.79659 0.00000 0.00000 0.00000 0.00000 1.79659 A4 1.79565 0.00000 0.00000 0.00000 0.00000 1.79565 A5 1.90722 -0.00000 0.00000 -0.00000 -0.00000 1.90722 A6 2.09478 -0.00000 0.00000 -0.00000 -0.00000 2.09478 A7 2.28106 0.00000 0.00000 0.00000 0.00000 2.28107 A8 1.95535 0.00000 0.00000 0.00000 0.00000 1.95535 A9 1.99863 -0.00000 0.00000 -0.00000 -0.00000 1.99863 A10 2.15877 0.00000 0.00000 0.00000 0.00000 2.15877 A11 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.21142 0.00000 0.00000 0.00000 0.00000 2.21142 A14 2.14510 0.00000 0.00000 0.00000 0.00000 2.14510 A15 1.93214 -0.00000 0.00000 -0.00000 -0.00000 1.93214 A16 1.88839 0.00000 0.00000 0.00000 0.00000 1.88839 A17 1.90143 0.00000 0.00000 0.00000 0.00000 1.90143 A18 1.95975 0.00000 0.00000 0.00000 0.00000 1.95976 A19 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A20 1.90651 -0.00000 0.00000 0.00000 0.00000 1.90651 A21 1.97043 -0.00000 0.00000 -0.00000 -0.00000 1.97043 A22 2.00848 0.00000 0.00000 -0.00000 -0.00000 2.00848 A23 2.00472 0.00000 0.00000 0.00000 0.00000 2.00472 A24 2.12810 0.00000 0.00000 0.00000 0.00000 2.12810 A25 2.10668 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14156 D97 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D98 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D99 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D100 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D103 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D104 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D105 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D106 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D107 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D108 -0.00056 -0.00000 0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D110 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D112 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 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 0.000019 0.000004 NO Predicted change in Energy=-9.077008D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704802 5.287710 7.303587 2 9 0 -1.133238 7.890965 3.766148 3 9 0 3.822591 9.715659 3.919578 4 8 0 3.136766 5.682794 4.877088 5 1 0 3.383849 5.429995 3.961537 6 7 0 5.344239 7.383670 0.976039 7 7 0 4.519325 5.987257 2.532657 8 7 0 5.005887 7.108929 3.116842 9 7 0 2.010134 7.549707 8.469476 10 7 0 -0.422625 9.362527 15.450266 11 6 0 4.742445 6.202938 1.250427 12 6 0 5.487708 7.927065 2.170916 13 6 0 4.928925 7.269556 4.559359 14 6 0 3.522458 6.995626 5.054910 15 6 0 2.376018 8.048012 4.911733 16 6 0 1.037594 7.525821 4.551429 17 6 0 0.081570 8.356590 4.102359 18 6 0 0.274796 9.788481 4.207922 19 6 0 1.550890 10.215992 4.186962 20 6 0 2.585958 9.400616 4.372447 21 6 0 3.025142 7.624233 6.286463 22 6 0 2.275309 6.935005 7.356406 23 6 0 1.066982 5.490196 8.883087 24 6 0 1.322294 6.746502 9.352207 25 6 0 0.939916 7.292738 10.667430 26 6 0 0.257162 6.517382 11.611095 27 6 0 -0.095458 7.044545 12.840478 28 6 0 0.233003 8.368268 13.148858 29 6 0 0.915200 9.152632 12.215185 30 6 0 1.262839 8.615124 10.987752 31 6 0 -0.129879 8.918744 14.422282 32 1 0 4.461217 5.483680 0.494689 33 1 0 5.921477 8.890501 2.393952 34 1 0 0.833430 6.470126 4.665989 35 1 0 -0.580712 10.406729 4.473380 36 1 0 3.628624 8.430189 6.690205 37 1 0 0.550495 4.677662 9.371305 38 1 0 -0.004156 5.489124 11.389805 39 1 0 -0.624175 6.436050 13.564857 40 1 0 1.169523 10.178686 12.454614 41 1 0 1.791093 9.216217 10.258665 42 1 0 5.264837 8.271440 4.807236 43 1 0 5.590743 6.540318 5.033377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229233 0.000000 3 F 5.961819 5.283303 0.000000 4 O 2.845085 4.933877 4.201331 0.000000 5 H 3.742825 5.147682 4.308268 0.981423 0.000000 6 N 7.594499 7.071051 4.051914 4.794173 4.071016 7 N 5.583250 6.090736 4.038560 2.738709 1.908283 8 N 5.634078 6.222703 2.973150 2.936995 2.482606 9 N 2.563037 5.667322 5.355178 4.202371 5.167378 10 N 9.354061 11.797842 12.292409 11.747416 12.725759 11 C 6.834153 6.610744 4.506629 4.000178 3.129431 12 C 6.900788 6.810506 3.004913 4.229308 3.723964 13 C 4.674769 6.145336 2.759840 2.414663 2.475608 14 C 3.358184 4.913048 2.962708 1.379822 1.914649 15 C 3.713591 3.694848 2.420330 2.484792 2.961860 16 C 3.609527 2.337200 3.598727 2.812353 3.200840 17 C 4.722369 1.343727 3.984434 4.133233 4.414730 18 C 5.646680 2.403808 3.560238 5.049289 5.359414 19 C 5.833095 3.575944 2.341465 4.851923 5.129944 20 C 5.126793 4.059441 1.354107 3.792130 4.070787 21 C 2.870049 4.869831 3.257627 2.401662 3.216929 22 C 1.744090 5.042024 4.683792 2.908120 3.875443 23 C 1.715412 6.065289 7.077030 4.513217 5.439959 24 C 2.543862 6.208340 6.676889 4.944742 5.919673 25 C 3.990067 7.230736 7.727475 6.398916 7.376424 26 C 4.707695 8.084748 9.060944 7.371263 8.335126 27 C 6.081495 9.172616 10.102892 8.701564 9.672019 28 C 6.769286 9.493666 9.994009 9.168740 10.147323 29 C 6.299595 8.784881 8.808349 8.415628 9.384827 30 C 4.983984 7.643112 7.597539 7.032097 8.000715 31 C 8.199164 10.752500 11.250062 10.594955 11.573455 32 H 7.348286 6.913421 5.481547 4.582492 3.630790 33 H 7.407089 7.256101 2.722819 4.920362 4.568586 34 H 3.018993 2.587717 4.475008 2.443319 2.843020 35 H 6.279969 2.671054 4.491476 6.024798 6.383386 36 H 3.735305 5.613929 3.060463 3.328287 4.062845 37 H 2.445413 6.676680 8.112296 5.281768 6.153007 38 H 4.433766 8.072410 9.397440 7.233144 8.164634 39 H 6.778372 9.919204 11.115798 9.496810 10.454672 40 H 7.123290 9.275011 8.949861 9.027846 9.979263 41 H 4.916615 7.242982 6.675362 6.577027 7.518390 42 H 5.273354 6.493380 2.225709 3.351813 3.511002 43 H 4.671554 6.974385 3.801276 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631977 6.149758 0.000000 10 N 15.705917 14.236570 13.662386 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436851 12 C 1.320452 2.198062 1.340252 7.204706 14.605948 13 C 3.609113 2.433019 1.453472 4.887417 12.313873 14 C 4.484044 2.893494 2.443257 3.775367 11.367908 15 C 4.974071 3.807950 3.319597 3.611055 10.982760 16 C 5.599180 4.308721 4.240188 4.037016 11.148559 17 C 6.198075 5.269855 5.174630 4.841707 11.403557 18 C 6.475140 5.939010 5.545600 5.117064 11.272006 19 C 5.720278 5.424991 4.768229 5.065561 11.466698 20 C 4.817860 4.332869 3.561521 4.532448 11.479159 21 C 5.799714 4.359281 3.772981 2.408598 9.944046 22 C 7.094274 5.403924 5.045812 1.298885 8.870303 23 C 9.187034 7.245254 7.168323 2.302650 7.767993 24 C 9.313550 7.569923 7.251206 1.377489 6.861097 25 C 10.645628 8.982816 8.577721 2.458129 5.386656 26 C 11.820881 10.043162 9.749495 3.742776 4.826613 27 C 13.056425 11.343071 10.980755 4.877947 3.505862 28 C 13.239022 11.693823 11.180685 5.071967 2.591308 29 C 12.209178 10.805585 10.182843 4.218837 3.507075 30 C 10.881577 9.433930 8.844788 2.834656 4.828398 31 C 14.598763 13.098546 12.548487 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203908 33 H 2.148074 3.227087 2.129525 7.349036 14.523697 34 H 5.898957 4.286034 4.496367 4.125124 11.235848 35 H 7.515007 7.022003 6.627652 5.553724 11.027573 36 H 6.057246 4.903720 4.051112 2.561360 9.696418 37 H 10.039071 8.014597 8.054805 3.345517 7.736193 38 H 11.859222 9.957865 9.806437 4.102643 5.627230 39 H 13.964179 12.180576 11.887446 5.843177 3.487070 40 H 12.529887 11.279827 10.551545 4.847627 3.489266 41 H 10.106939 8.806852 8.110561 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952373 12.116591 43 H 4.151385 2.776223 2.082903 5.064229 12.354636 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733861 4.148412 2.692118 1.562799 0.000000 16 C 5.135422 5.062742 3.899769 2.590203 1.481176 17 C 5.873286 5.756847 4.988722 3.820901 2.452508 18 C 6.446921 5.898196 5.303717 4.366318 2.817750 19 C 5.908796 4.980178 4.497921 3.874425 2.430281 20 C 4.962116 3.929153 3.172672 2.669600 1.471204 21 C 5.507346 4.805587 2.594816 1.469419 1.578237 22 C 6.626135 6.180049 3.870023 2.618386 2.688002 23 C 8.501443 8.398476 6.064268 4.790681 4.901801 24 C 8.810887 8.385425 6.021027 4.834206 4.745742 25 C 10.214051 9.657926 7.295290 6.185320 5.980040 26 C 11.294250 10.884062 8.492239 7.339922 7.191233 27 C 12.587410 12.074359 9.688756 8.585266 8.365413 28 C 12.907222 12.178744 9.850804 8.844019 8.517353 29 C 11.982254 11.103926 8.846900 7.919597 7.529580 30 C 10.617994 9.800997 7.521634 6.551891 6.203128 31 C 14.304297 13.514314 11.206631 10.236485 9.873613 32 H 1.080538 3.135850 4.464264 4.895188 5.516714 33 H 3.149724 1.079865 2.881252 4.052966 4.429367 34 H 5.197870 5.478172 4.174151 2.767360 2.220291 35 H 7.509680 6.948079 6.340769 5.367477 3.807618 36 H 5.982677 4.912566 2.752881 2.177942 2.208630 37 H 9.265396 9.315594 7.003098 5.730340 5.880440 38 H 11.218143 11.004183 8.611632 7.405231 7.360607 39 H 13.435034 13.015380 10.612758 9.482979 9.299254 40 H 12.413950 11.378531 9.215812 8.391889 7.930351 41 H 9.946793 8.985464 6.790992 5.916732 5.504228 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891548 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737817 4.070467 3.646716 2.647994 22 C 3.122323 4.173993 4.696523 4.618986 3.883266 23 C 4.786220 5.660620 6.399999 6.679888 6.159915 24 C 4.871947 5.629626 6.067500 6.226506 5.782662 25 C 6.121220 6.705871 6.956749 7.135487 6.839548 26 C 7.173905 7.732699 8.093662 8.394713 8.132303 27 C 8.379962 8.837846 9.065721 9.362258 9.189592 28 C 8.675994 9.047774 9.053126 9.244809 9.144809 29 C 7.835474 8.194301 8.057957 8.123250 8.022560 30 C 6.531736 6.990771 6.951193 6.992603 6.791900 31 C 10.036781 10.337386 10.259305 10.453210 10.421476 32 H 5.687590 6.360047 7.060137 6.670657 5.822027 33 H 5.510842 6.108046 5.998488 4.906511 3.911566 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479322 4.391350 4.388035 3.711105 2.720457 37 H 5.619651 6.443306 7.270282 7.651882 7.172027 38 H 7.210878 7.831767 8.375065 8.754564 8.441076 39 H 9.229895 9.681188 9.979938 10.342329 10.178113 40 H 8.337592 8.617647 8.304259 8.276527 8.242154 41 H 5.999812 6.446824 6.264035 6.158151 5.942506 42 H 4.300113 5.231669 5.249867 4.237857 2.939468 43 H 4.683446 5.875085 6.284205 5.526972 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615093 2.219683 1.365124 0.000000 25 C 4.863223 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346271 9.049094 9.481729 10.915902 33 H 5.014362 6.460996 8.788463 8.612000 9.788730 34 H 2.959983 3.087632 4.335750 4.719747 6.058492 35 H 4.902218 5.340559 6.806815 6.389183 7.097571 36 H 1.084787 2.123879 4.473734 3.903872 4.933686 37 H 4.931776 3.482872 1.079503 2.208197 2.944522 38 H 6.307094 4.853332 2.725980 2.737201 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402270 41 H 4.453727 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478416 6.206919 7.348787 43 H 3.054080 4.067475 6.032200 6.075728 7.344310 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929673 13.252098 13.650152 12.783015 11.407890 33 H 11.075735 12.195941 12.177827 11.026701 9.779169 34 H 6.969134 8.247125 8.713354 8.012047 6.689552 35 H 8.171661 9.030398 8.948820 7.984113 7.003255 36 H 6.264243 7.322203 7.297142 6.197580 4.909180 37 H 2.913292 4.249065 5.290678 5.314698 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628211 9.735041 9.742248 8.635598 7.371085 43 H 8.468412 9.671503 9.894838 8.958976 7.647886 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464785 4.164852 0.000000 34 H 10.104898 5.615483 6.075244 0.000000 35 H 10.069658 8.092432 6.992956 4.187332 0.000000 36 H 8.611042 6.910828 4.891509 3.968930 5.151654 37 H 6.630389 9.733331 9.761092 5.043112 7.621779 38 H 4.579740 11.774682 11.296365 6.846431 8.506009 39 H 2.672691 14.056938 13.177974 9.017518 9.920843 40 H 2.673502 13.263414 11.200778 8.633022 8.174071 41 H 4.595033 10.788727 8.889313 6.303663 6.364928 42 H 11.044052 5.197641 2.576500 4.785609 6.232285 43 H 11.248732 4.794998 3.549551 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628211 2.245094 0.000000 39 H 8.326087 4.696558 2.451927 0.000000 40 H 6.506369 6.336502 4.950084 4.296197 0.000000 41 H 4.090020 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481376 8.878839 10.711911 8.882094 43 H 3.188511 6.905882 8.532999 10.555673 9.373349 41 42 43 41 H 0.000000 42 H 6.532808 0.000000 43 H 6.992955 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193392 0.0637135 0.0615754 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.8030530287 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-78298.chk" B after Tr= -0.000023 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3332 3225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3116 2933. Error on total polarization charges = 0.00835 SCF Done: E(RCAM-B3LYP) = -1754.11512380 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 -0.000001048 0.000000050 -0.000000435 2 9 0.000000520 0.000001883 -0.000000341 3 9 0.000001513 -0.000000231 0.000000484 4 8 -0.000000488 -0.000000111 -0.000000187 5 1 -0.000000593 -0.000000044 -0.000000114 6 7 0.000000802 -0.000000425 0.000000202 7 7 -0.000000163 -0.000000371 0.000000175 8 7 0.000000316 -0.000000733 0.000000173 9 7 -0.000000306 -0.000000087 0.000000070 10 7 -0.000000477 -0.000000008 0.000000349 11 6 0.000000195 -0.000000151 0.000000229 12 6 0.000000685 -0.000000814 0.000000534 13 6 0.000000093 -0.000000819 0.000000340 14 6 -0.000000042 -0.000000399 0.000000157 15 6 0.000000372 0.000000128 0.000000081 16 6 0.000000154 0.000000952 -0.000000250 17 6 0.000001052 0.000001584 -0.000000171 18 6 0.000001137 0.000000950 0.000000145 19 6 0.000001096 0.000001241 0.000000206 20 6 0.000001269 -0.000000227 0.000000603 21 6 0.000000147 -0.000000347 0.000000024 22 6 -0.000000380 -0.000000183 -0.000000049 23 6 -0.000001177 0.000000187 -0.000000530 24 6 -0.000000604 0.000000048 -0.000000295 25 6 -0.000000625 -0.000000001 -0.000000242 26 6 -0.000001144 0.000000065 -0.000000438 27 6 -0.000001106 0.000000133 -0.000000326 28 6 -0.000000498 -0.000000118 -0.000000123 29 6 -0.000000000 -0.000000239 0.000000158 30 6 -0.000000068 -0.000000257 0.000000029 31 6 -0.000000290 -0.000000356 -0.000000588 32 1 -0.000000041 -0.000000004 0.000000016 33 1 0.000001187 -0.000000985 0.000000704 34 1 -0.000000166 0.000000972 -0.000000355 35 1 0.000001714 0.000001498 0.000000027 36 1 0.000000407 -0.000000595 0.000000338 37 1 -0.000001589 0.000000331 -0.000000689 38 1 -0.000001559 0.000000286 -0.000000626 39 1 -0.000001427 0.000000211 -0.000000593 40 1 0.000000444 -0.000000459 0.000000271 41 1 0.000000313 -0.000000373 0.000000227 42 1 0.000000592 -0.000000997 0.000000518 43 1 -0.000000218 -0.000001187 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000581 RMS 0.000000090 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= 1.23D-11 DEPred=-9.08D-12 R=-1.35D+00 Trust test=-1.35D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00368 0.00457 0.00792 Eigenvalues --- 0.01121 0.01323 0.01562 0.01654 0.01832 Eigenvalues --- 0.01893 0.01999 0.02021 0.02049 0.02093 Eigenvalues --- 0.02122 0.02168 0.02175 0.02203 0.02220 Eigenvalues --- 0.02234 0.02257 0.02279 0.02330 0.02424 Eigenvalues --- 0.02492 0.02536 0.02594 0.02611 0.02776 Eigenvalues --- 0.03455 0.03677 0.03925 0.04921 0.05610 Eigenvalues --- 0.05773 0.05967 0.06577 0.06743 0.07544 Eigenvalues --- 0.08021 0.08593 0.09213 0.10108 0.11879 Eigenvalues --- 0.13099 0.13543 0.15276 0.15731 0.15866 Eigenvalues --- 0.15908 0.15971 0.16000 0.16023 0.16096 Eigenvalues --- 0.16401 0.17685 0.19521 0.20680 0.21226 Eigenvalues --- 0.22000 0.22297 0.22557 0.23004 0.23543 Eigenvalues --- 0.24027 0.24112 0.24414 0.24910 0.24980 Eigenvalues --- 0.25042 0.25890 0.26055 0.27166 0.28646 Eigenvalues --- 0.28889 0.29811 0.31105 0.31745 0.32421 Eigenvalues --- 0.33163 0.33882 0.34429 0.34778 0.35055 Eigenvalues --- 0.35188 0.35301 0.35380 0.35469 0.35494 Eigenvalues --- 0.35508 0.35606 0.35676 0.35891 0.35993 Eigenvalues --- 0.36073 0.36292 0.36548 0.40228 0.42394 Eigenvalues --- 0.42736 0.43342 0.45237 0.46296 0.46413 Eigenvalues --- 0.47053 0.48396 0.48791 0.49077 0.49793 Eigenvalues --- 0.51006 0.51744 0.51822 0.53653 0.54931 Eigenvalues --- 0.55539 0.56043 0.59076 0.59876 0.61813 Eigenvalues --- 0.64874 0.68328 1.21065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.40820729D-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: 0.19257 0.80743 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 0.00000 -0.00000 -0.00000 -0.00000 3.29585 R2 3.24166 0.00000 -0.00000 0.00000 -0.00000 3.24166 R3 2.53928 0.00000 0.00000 -0.00000 0.00000 2.53928 R4 2.55889 0.00000 -0.00000 0.00000 -0.00000 2.55889 R5 1.85462 -0.00000 -0.00000 0.00000 -0.00000 1.85462 R6 2.60749 -0.00000 -0.00000 0.00000 -0.00000 2.60748 R7 2.55747 0.00000 0.00000 -0.00000 0.00000 2.55747 R8 2.49529 0.00000 0.00000 -0.00000 0.00000 2.49529 R9 2.56067 -0.00000 -0.00000 0.00000 -0.00000 2.56067 R10 2.49302 0.00000 0.00000 -0.00000 0.00000 2.49302 R11 2.53271 -0.00000 -0.00000 0.00000 -0.00000 2.53271 R12 2.74666 0.00000 0.00000 -0.00000 0.00000 2.74666 R13 2.45454 0.00000 0.00000 -0.00000 0.00000 2.45454 R14 2.60308 -0.00000 -0.00000 0.00000 -0.00000 2.60308 R15 2.18702 0.00000 0.00000 -0.00000 0.00000 2.18702 R16 2.04192 -0.00000 -0.00000 0.00000 -0.00000 2.04192 R17 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R18 2.86514 -0.00000 -0.00000 0.00000 -0.00000 2.86514 R19 2.05107 0.00000 0.00000 -0.00000 0.00000 2.05107 R20 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R21 2.95326 0.00000 0.00000 -0.00000 0.00000 2.95326 R22 2.77680 -0.00000 -0.00000 0.00000 -0.00000 2.77680 R23 2.79902 -0.00000 -0.00000 0.00000 -0.00000 2.79902 R24 2.78017 -0.00000 -0.00000 0.00000 -0.00000 2.78017 R25 2.98244 0.00000 0.00000 -0.00000 0.00000 2.98244 R26 2.53943 -0.00000 -0.00000 0.00000 -0.00000 2.53943 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73769 -0.00000 -0.00000 0.00000 -0.00000 2.73769 R29 2.54350 0.00000 0.00000 -0.00000 0.00000 2.54350 R30 2.05676 -0.00000 -0.00000 0.00000 -0.00000 2.05676 R31 2.51455 0.00000 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-0.00000 -3.14086 D90 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D91 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D92 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D93 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D94 -0.00008 -0.00000 0.00000 -0.00000 0.00000 -0.00008 D95 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00030 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D98 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D99 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D100 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D103 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D104 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D105 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D106 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D107 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D108 -0.00056 0.00000 -0.00000 0.00000 0.00000 -0.00056 D109 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 D110 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D111 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D112 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.138675D-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) 1.7441 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7154 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3437 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3541 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9814 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3798 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3534 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3205 -DE/DX = 0.0 ! ! R9 R(7,8) 1.355 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3192 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3403 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4535 -DE/DX = 0.0 ! ! R13 R(9,22) 1.2989 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3775 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1573 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0805 -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) 1.0854 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0929 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5628 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4694 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4812 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4712 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5782 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3438 -DE/DX = 0.0 ! ! R27 R(16,34) 1.0813 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4487 -DE/DX = 0.0 ! ! R29 R(18,19) 1.346 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0884 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3306 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4772 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0848 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3651 -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) 1.3992 -DE/DX = 0.0 ! ! R38 R(25,30) 1.3984 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3833 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0838 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3983 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0838 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3973 -DE/DX = 0.0 ! ! R44 R(28,31) 1.434 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3843 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0839 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0826 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.983 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1533 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.937 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.883 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.2756 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0221 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.6954 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0332 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.5128 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.6882 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.799 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3891 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.705 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.9054 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.7036 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.1967 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.944 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.2857 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.4232 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.2351 -DE/DX = 0.0 ! ! A21 A(4,14,13) 112.8972 -DE/DX = 0.0 ! ! A22 A(4,14,15) 115.0776 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.8618 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.9309 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.7039 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.6001 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.2308 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.3405 -DE/DX = 0.0 ! ! A29 A(16,15,21) 119.2671 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.4954 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.411 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.2767 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.3074 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.8347 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.7706 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.4589 -DE/DX = 0.0 ! ! A37 A(17,18,19) 116.0562 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.3186 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.6528 -DE/DX = 0.0 ! ! A40 A(18,19,20) 122.7306 -DE/DX = 0.0 ! ! A41 A(3,20,15) 117.8277 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.413 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.2296 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.3986 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.199 -DE/DX = 0.0 ! ! A46 A(15,21,22) 123.1903 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.7021 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.0673 -DE/DX = 0.0 ! ! A49 A(1,22,9) 113.9639 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.7886 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.2328 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.8247 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.3631 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8113 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.1914 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0163 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.7923 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.52 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.651 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.829 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.8354 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.3774 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.7872 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.7935 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.2916 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9149 -DE/DX = 0.0 ! ! A67 A(27,28,29) 119.9165 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.9873 -DE/DX = 0.0 ! ! A69 A(29,28,31) 120.0962 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.8099 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.8914 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.2986 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.8157 -DE/DX = 0.0 ! ! A74 A(25,30,41) 118.9125 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.2718 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9784 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0216 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.5859 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.1862 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.5142 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.8067 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -46.4322 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 99.8246 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 169.8025 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.483 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5499 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.471 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.2818 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) 0.022 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.1665 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2919 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7404 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.3278 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.4361 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.3509 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.4131 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -50.1827 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -173.6172 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 67.7317 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 128.7522 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 5.3177 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -113.3334 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.4856 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.1714 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) 0.0752 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9075 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.6129 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -78.0304 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -152.9779 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -173.344 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 43.0127 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -31.9348 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -53.2263 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 163.1304 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 88.1829 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.4122 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.9629 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.5074 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -4.0433 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 5.6418 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.9016 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -135.0644 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 12.1954 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -164.2439 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 16.5588 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -15.6332 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 165.1696 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 131.8789 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -47.3184 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 3.3784 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 175.1493 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -142.789 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 28.9819 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 70.1523 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -118.0767 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -11.7964 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.7389 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 132.7101 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -2.2324 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.6338 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.5713 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.1772 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.6177 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.7098 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 28.0397 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 28.2636 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -140.9869 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -15.2123 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 153.2741 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 157.4704 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.0002 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -6.1067 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 172.4128 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 70.4249 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -111.0556 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -154.7726 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 23.7469 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.3673 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.6516 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -179.988 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) -0.0068 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -179.0917 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 0.9113 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 0.928 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -179.069 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.958 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.1042 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.039 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.8988 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.9796 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.0048 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.0174 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.9982 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.0336 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9984 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.9052 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.0596 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) 0.0063 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.967 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.9712 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.002 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.0149 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) 179.9945 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9882 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0323 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) -0.0092 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.975 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.9886 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) -0.0045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704802 5.287710 7.303587 2 9 0 -1.133238 7.890965 3.766148 3 9 0 3.822591 9.715659 3.919578 4 8 0 3.136766 5.682794 4.877088 5 1 0 3.383849 5.429995 3.961537 6 7 0 5.344239 7.383670 0.976039 7 7 0 4.519325 5.987257 2.532657 8 7 0 5.005887 7.108929 3.116842 9 7 0 2.010134 7.549707 8.469476 10 7 0 -0.422625 9.362527 15.450266 11 6 0 4.742445 6.202938 1.250427 12 6 0 5.487708 7.927065 2.170916 13 6 0 4.928925 7.269556 4.559359 14 6 0 3.522458 6.995626 5.054910 15 6 0 2.376018 8.048012 4.911733 16 6 0 1.037594 7.525821 4.551429 17 6 0 0.081570 8.356590 4.102359 18 6 0 0.274796 9.788481 4.207922 19 6 0 1.550890 10.215992 4.186962 20 6 0 2.585958 9.400616 4.372447 21 6 0 3.025142 7.624233 6.286463 22 6 0 2.275309 6.935005 7.356406 23 6 0 1.066982 5.490196 8.883087 24 6 0 1.322294 6.746502 9.352207 25 6 0 0.939916 7.292738 10.667430 26 6 0 0.257162 6.517382 11.611095 27 6 0 -0.095458 7.044545 12.840478 28 6 0 0.233003 8.368268 13.148858 29 6 0 0.915200 9.152632 12.215185 30 6 0 1.262839 8.615124 10.987752 31 6 0 -0.129879 8.918744 14.422282 32 1 0 4.461217 5.483680 0.494689 33 1 0 5.921477 8.890501 2.393952 34 1 0 0.833430 6.470126 4.665989 35 1 0 -0.580712 10.406729 4.473380 36 1 0 3.628624 8.430189 6.690205 37 1 0 0.550495 4.677662 9.371305 38 1 0 -0.004156 5.489124 11.389805 39 1 0 -0.624175 6.436050 13.564857 40 1 0 1.169523 10.178686 12.454614 41 1 0 1.791093 9.216217 10.258665 42 1 0 5.264837 8.271440 4.807236 43 1 0 5.590743 6.540318 5.033377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229233 0.000000 3 F 5.961819 5.283303 0.000000 4 O 2.845085 4.933877 4.201331 0.000000 5 H 3.742825 5.147682 4.308268 0.981423 0.000000 6 N 7.594499 7.071051 4.051914 4.794173 4.071016 7 N 5.583250 6.090736 4.038560 2.738709 1.908283 8 N 5.634078 6.222703 2.973150 2.936995 2.482606 9 N 2.563037 5.667322 5.355178 4.202371 5.167378 10 N 9.354061 11.797842 12.292409 11.747416 12.725759 11 C 6.834153 6.610744 4.506629 4.000178 3.129431 12 C 6.900788 6.810506 3.004913 4.229308 3.723964 13 C 4.674769 6.145336 2.759840 2.414663 2.475608 14 C 3.358184 4.913048 2.962708 1.379822 1.914649 15 C 3.713591 3.694848 2.420330 2.484792 2.961860 16 C 3.609527 2.337200 3.598727 2.812353 3.200840 17 C 4.722369 1.343727 3.984434 4.133233 4.414730 18 C 5.646680 2.403808 3.560238 5.049289 5.359414 19 C 5.833095 3.575944 2.341465 4.851923 5.129944 20 C 5.126793 4.059441 1.354107 3.792130 4.070787 21 C 2.870049 4.869831 3.257627 2.401662 3.216929 22 C 1.744090 5.042024 4.683792 2.908120 3.875443 23 C 1.715412 6.065289 7.077030 4.513217 5.439959 24 C 2.543862 6.208340 6.676889 4.944742 5.919673 25 C 3.990067 7.230736 7.727475 6.398916 7.376424 26 C 4.707695 8.084748 9.060944 7.371263 8.335126 27 C 6.081495 9.172616 10.102892 8.701564 9.672019 28 C 6.769286 9.493666 9.994009 9.168740 10.147323 29 C 6.299595 8.784881 8.808349 8.415628 9.384827 30 C 4.983984 7.643112 7.597539 7.032097 8.000715 31 C 8.199164 10.752500 11.250062 10.594955 11.573455 32 H 7.348286 6.913421 5.481547 4.582492 3.630790 33 H 7.407089 7.256101 2.722819 4.920362 4.568586 34 H 3.018993 2.587717 4.475008 2.443319 2.843020 35 H 6.279969 2.671054 4.491476 6.024798 6.383386 36 H 3.735305 5.613929 3.060463 3.328287 4.062845 37 H 2.445413 6.676680 8.112296 5.281768 6.153007 38 H 4.433766 8.072410 9.397440 7.233144 8.164634 39 H 6.778372 9.919204 11.115798 9.496810 10.454672 40 H 7.123290 9.275011 8.949861 9.027846 9.979263 41 H 4.916615 7.242982 6.675362 6.577027 7.518390 42 H 5.273354 6.493380 2.225709 3.351813 3.511002 43 H 4.671554 6.974385 3.801276 2.604185 2.692962 6 7 8 9 10 6 N 0.000000 7 N 2.248001 0.000000 8 N 2.184720 1.355050 0.000000 9 N 8.203379 6.631977 6.149758 0.000000 10 N 15.705917 14.236570 13.662386 7.611573 0.000000 11 C 1.353356 1.319247 2.091345 7.835431 15.436851 12 C 1.320452 2.198062 1.340252 7.204706 14.605948 13 C 3.609113 2.433019 1.453472 4.887417 12.313873 14 C 4.484044 2.893494 2.443257 3.775367 11.367908 15 C 4.974071 3.807950 3.319597 3.611055 10.982760 16 C 5.599180 4.308721 4.240188 4.037016 11.148559 17 C 6.198075 5.269855 5.174630 4.841707 11.403557 18 C 6.475140 5.939010 5.545600 5.117064 11.272006 19 C 5.720278 5.424991 4.768229 5.065561 11.466698 20 C 4.817860 4.332869 3.561521 4.532448 11.479159 21 C 5.799714 4.359281 3.772981 2.408598 9.944046 22 C 7.094274 5.403924 5.045812 1.298885 8.870303 23 C 9.187034 7.245254 7.168323 2.302650 7.767993 24 C 9.313550 7.569923 7.251206 1.377489 6.861097 25 C 10.645628 8.982816 8.577721 2.458129 5.386656 26 C 11.820881 10.043162 9.749495 3.742776 4.826613 27 C 13.056425 11.343071 10.980755 4.877947 3.505862 28 C 13.239022 11.693823 11.180685 5.071967 2.591308 29 C 12.209178 10.805585 10.182843 4.218837 3.507075 30 C 10.881577 9.433930 8.844788 2.834656 4.828398 31 C 14.598763 13.098546 12.548487 6.472234 1.157322 32 H 2.149742 2.100067 3.132696 8.594970 16.203908 33 H 2.148074 3.227087 2.129525 7.349036 14.523697 34 H 5.898957 4.286034 4.496367 4.125124 11.235848 35 H 7.515007 7.022003 6.627652 5.553724 11.027573 36 H 6.057246 4.903720 4.051112 2.561360 9.696418 37 H 10.039071 8.014597 8.054805 3.345517 7.736193 38 H 11.859222 9.957865 9.806437 4.102643 5.627230 39 H 13.964179 12.180576 11.887446 5.843177 3.487070 40 H 12.529887 11.279827 10.551545 4.847627 3.489266 41 H 10.106939 8.806852 8.110561 2.454879 5.645766 42 H 3.933511 3.308623 2.067830 4.952373 12.116591 43 H 4.151385 2.776223 2.082903 5.064229 12.354636 11 12 13 14 15 11 C 0.000000 12 C 2.091730 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612091 1.516165 0.000000 15 C 4.733861 4.148412 2.692118 1.562799 0.000000 16 C 5.135422 5.062742 3.899769 2.590203 1.481176 17 C 5.873286 5.756847 4.988722 3.820901 2.452508 18 C 6.446921 5.898196 5.303717 4.366318 2.817750 19 C 5.908796 4.980178 4.497921 3.874425 2.430281 20 C 4.962116 3.929153 3.172672 2.669600 1.471204 21 C 5.507346 4.805587 2.594816 1.469419 1.578237 22 C 6.626135 6.180049 3.870023 2.618386 2.688002 23 C 8.501443 8.398476 6.064268 4.790681 4.901801 24 C 8.810887 8.385425 6.021027 4.834206 4.745742 25 C 10.214051 9.657926 7.295290 6.185320 5.980040 26 C 11.294250 10.884062 8.492239 7.339922 7.191233 27 C 12.587410 12.074359 9.688756 8.585266 8.365413 28 C 12.907222 12.178744 9.850804 8.844019 8.517353 29 C 11.982254 11.103926 8.846900 7.919597 7.529580 30 C 10.617994 9.800997 7.521634 6.551891 6.203128 31 C 14.304297 13.514314 11.206631 10.236485 9.873613 32 H 1.080538 3.135850 4.464264 4.895188 5.516714 33 H 3.149724 1.079865 2.881252 4.052966 4.429367 34 H 5.197870 5.478172 4.174151 2.767360 2.220291 35 H 7.509680 6.948079 6.340769 5.367477 3.807618 36 H 5.982677 4.912566 2.752881 2.177942 2.208630 37 H 9.265396 9.315594 7.003098 5.730340 5.880440 38 H 11.218143 11.004183 8.611632 7.405231 7.360607 39 H 13.435034 13.015380 10.612758 9.482979 9.299254 40 H 12.413950 11.378531 9.215812 8.391889 7.930351 41 H 9.946793 8.985464 6.790992 5.916732 5.504228 42 H 4.147587 2.668042 1.085381 2.173689 2.899331 43 H 3.891548 3.182352 1.092924 2.117917 3.552802 16 17 18 19 20 16 C 0.000000 17 C 1.343808 0.000000 18 C 2.412361 1.448721 0.000000 19 C 2.762848 2.371378 1.345964 0.000000 20 C 2.438098 2.726700 2.349250 1.330643 0.000000 21 C 2.640147 3.737817 4.070467 3.646716 2.647994 22 C 3.122323 4.173993 4.696523 4.618986 3.883266 23 C 4.786220 5.660620 6.399999 6.679888 6.159915 24 C 4.871947 5.629626 6.067500 6.226506 5.782662 25 C 6.121220 6.705871 6.956749 7.135487 6.839548 26 C 7.173905 7.732699 8.093662 8.394713 8.132303 27 C 8.379962 8.837846 9.065721 9.362258 9.189592 28 C 8.675994 9.047774 9.053126 9.244809 9.144809 29 C 7.835474 8.194301 8.057957 8.123250 8.022560 30 C 6.531736 6.990771 6.951193 6.992603 6.791900 31 C 10.036781 10.337386 10.259305 10.453210 10.421476 32 H 5.687590 6.360047 7.060137 6.670657 5.822027 33 H 5.510842 6.108046 5.998488 4.906511 3.911566 34 H 1.081342 2.107539 3.396083 3.843921 3.427140 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479322 4.391350 4.388035 3.711105 2.720457 37 H 5.619651 6.443306 7.270282 7.651882 7.172027 38 H 7.210878 7.831767 8.375065 8.754564 8.441076 39 H 9.229895 9.681188 9.979938 10.342329 10.178113 40 H 8.337592 8.617647 8.304259 8.276527 8.242154 41 H 5.999812 6.446824 6.264035 6.158151 5.942506 42 H 4.300113 5.231669 5.249867 4.237857 2.939468 43 H 4.683446 5.875085 6.284205 5.526972 4.200818 21 22 23 24 25 21 C 0.000000 22 C 1.477182 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615093 2.219683 1.365124 0.000000 25 C 4.863223 3.588053 2.539524 1.474584 0.000000 26 C 6.102340 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117588 4.127296 3.772685 2.484007 1.398425 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339473 7.346271 9.049094 9.481729 10.915902 33 H 5.014362 6.460996 8.788463 8.612000 9.788730 34 H 2.959983 3.087632 4.335750 4.719747 6.058492 35 H 4.902218 5.340559 6.806815 6.389183 7.097571 36 H 1.084787 2.123879 4.473734 3.903872 4.933686 37 H 4.931776 3.482872 1.079503 2.208197 2.944522 38 H 6.307094 4.853332 2.725980 2.737201 2.160120 39 H 8.228263 6.870285 5.066914 4.650972 3.402260 40 H 6.929260 6.142960 5.894766 4.629056 3.402270 41 H 4.453727 3.723104 4.037300 2.672252 2.142747 42 H 2.761018 4.149892 6.478416 6.206919 7.348787 43 H 3.054080 4.067475 6.032200 6.075728 7.344310 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398295 0.000000 29 C 2.782532 2.420011 1.397271 0.000000 30 C 2.408416 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452736 1.433986 2.453196 3.718581 32 H 11.929673 13.252098 13.650152 12.783015 11.407890 33 H 11.075735 12.195941 12.177827 11.026701 9.779169 34 H 6.969134 8.247125 8.713354 8.012047 6.689552 35 H 8.171661 9.030398 8.948820 7.984113 7.003255 36 H 6.264243 7.322203 7.297142 6.197580 4.909180 37 H 2.913292 4.249065 5.290678 5.314698 4.315547 38 H 1.083776 2.128878 3.382304 3.866234 3.396881 39 H 2.144890 1.083758 2.154362 3.401633 3.866607 40 H 3.866403 3.401751 2.153290 1.083879 2.145954 41 H 3.386108 3.865358 3.391147 2.144575 1.082559 42 H 8.628211 9.735041 9.742248 8.635598 7.371085 43 H 8.468412 9.671503 9.894838 8.958976 7.647886 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464785 4.164852 0.000000 34 H 10.104898 5.615483 6.075244 0.000000 35 H 10.069658 8.092432 6.992956 4.187332 0.000000 36 H 8.611042 6.910828 4.891509 3.968930 5.151654 37 H 6.630389 9.733331 9.761092 5.043112 7.621779 38 H 4.579740 11.774682 11.296365 6.846431 8.506009 39 H 2.672691 14.056938 13.177974 9.017518 9.920843 40 H 2.673502 13.263414 11.200778 8.633022 8.174071 41 H 4.595033 10.788727 8.889313 6.303663 6.364928 42 H 11.044052 5.197641 2.576500 4.785609 6.232285 43 H 11.248732 4.794998 3.549551 4.771994 7.304081 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628211 2.245094 0.000000 39 H 8.326087 4.696558 2.451927 0.000000 40 H 6.506369 6.336502 4.950084 4.296197 0.000000 41 H 4.090020 4.788003 4.288778 4.949116 2.476871 42 H 2.499594 7.481376 8.878839 10.711911 8.882094 43 H 3.188511 6.905882 8.532999 10.555673 9.373349 41 42 43 41 H 0.000000 42 H 6.532808 0.000000 43 H 6.992955 1.775989 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3193392 0.0637135 0.0615754 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00180 -24.79937 -24.78724 -19.25200 -14.51590 Alpha occ. eigenvalues -- -14.45435 -14.42182 -14.41500 -14.41240 -10.37392 Alpha occ. eigenvalues -- -10.36957 -10.35822 -10.35000 -10.34385 -10.33364 Alpha occ. eigenvalues -- -10.32554 -10.32259 -10.31890 -10.31276 -10.31177 Alpha occ. eigenvalues -- -10.31094 -10.30275 -10.30083 -10.29676 -10.28987 Alpha occ. eigenvalues -- -10.28874 -10.28760 -10.28229 -10.27742 -10.25234 Alpha occ. eigenvalues -- -8.06334 -6.02832 -6.02429 -6.02141 -1.31540 Alpha occ. eigenvalues -- -1.30687 -1.18789 -1.15122 -1.06884 -1.00641 Alpha occ. eigenvalues -- -0.99684 -0.99257 -0.96498 -0.94549 -0.93285 Alpha occ. eigenvalues -- -0.89606 -0.88979 -0.84933 -0.84625 -0.83911 Alpha occ. eigenvalues -- -0.83241 -0.80110 -0.74146 -0.72681 -0.72148 Alpha occ. eigenvalues -- -0.70384 -0.70097 -0.69668 -0.68632 -0.65777 Alpha occ. eigenvalues -- -0.64404 -0.63612 -0.63378 -0.62361 -0.61193 Alpha occ. eigenvalues -- -0.60827 -0.59191 -0.58427 -0.56771 -0.56373 Alpha occ. eigenvalues -- -0.55579 -0.54646 -0.54084 -0.53753 -0.53362 Alpha occ. eigenvalues -- -0.52378 -0.51664 -0.51154 -0.50739 -0.50685 Alpha occ. eigenvalues -- -0.50458 -0.49325 -0.48507 -0.47773 -0.47488 Alpha occ. eigenvalues -- -0.47105 -0.45672 -0.44873 -0.44610 -0.44068 Alpha occ. eigenvalues -- -0.43717 -0.43243 -0.42445 -0.41978 -0.40085 Alpha occ. eigenvalues -- -0.39703 -0.38992 -0.36695 -0.36155 -0.35824 Alpha occ. eigenvalues -- -0.35420 -0.34681 -0.34300 -0.33419 -0.32754 Alpha occ. eigenvalues -- -0.30824 -0.28710 -0.27111 Alpha virt. eigenvalues -- -0.05569 -0.02126 0.01338 0.03306 0.04233 Alpha virt. eigenvalues -- 0.06107 0.07534 0.08884 0.08915 0.09415 Alpha virt. eigenvalues -- 0.10962 0.12504 0.13502 0.15159 0.15739 Alpha virt. eigenvalues -- 0.16383 0.16618 0.17513 0.18043 0.18471 Alpha virt. eigenvalues -- 0.18730 0.19699 0.19958 0.20756 0.21198 Alpha virt. eigenvalues -- 0.21763 0.22648 0.23255 0.24292 0.24633 Alpha virt. eigenvalues -- 0.24926 0.25483 0.25906 0.26653 0.28575 Alpha virt. eigenvalues -- 0.28774 0.29671 0.30092 0.30621 0.31108 Alpha virt. eigenvalues -- 0.32575 0.33394 0.34837 0.35490 0.35897 Alpha virt. eigenvalues -- 0.37507 0.38000 0.38440 0.40076 0.40709 Alpha virt. eigenvalues -- 0.41389 0.42266 0.43359 0.44891 0.45641 Alpha virt. eigenvalues -- 0.46220 0.47783 0.48804 0.50700 0.51993 Alpha virt. eigenvalues -- 0.52683 0.53775 0.54928 0.55017 0.55211 Alpha virt. eigenvalues -- 0.56209 0.56625 0.57433 0.57529 0.58150 Alpha virt. eigenvalues -- 0.58994 0.59492 0.59765 0.60301 0.60487 Alpha virt. eigenvalues -- 0.60765 0.61312 0.61544 0.62252 0.62866 Alpha virt. eigenvalues -- 0.63632 0.63734 0.63977 0.64722 0.65223 Alpha virt. eigenvalues -- 0.65557 0.65597 0.66101 0.67295 0.67742 Alpha virt. eigenvalues -- 0.68296 0.68851 0.70136 0.70536 0.70800 Alpha virt. eigenvalues -- 0.71343 0.71416 0.72126 0.72468 0.73380 Alpha virt. eigenvalues -- 0.73544 0.74539 0.75169 0.76070 0.76668 Alpha virt. eigenvalues -- 0.77433 0.78215 0.79275 0.79854 0.81151 Alpha virt. eigenvalues -- 0.81689 0.82340 0.82965 0.83452 0.83925 Alpha virt. eigenvalues -- 0.84010 0.84834 0.85116 0.85482 0.87007 Alpha virt. eigenvalues -- 0.87218 0.87996 0.88138 0.88653 0.88986 Alpha virt. eigenvalues -- 0.89743 0.89914 0.90270 0.91229 0.91659 Alpha virt. eigenvalues -- 0.91925 0.92588 0.93266 0.93896 0.94574 Alpha virt. eigenvalues -- 0.95011 0.96787 0.96866 0.97204 0.98506 Alpha virt. eigenvalues -- 0.99172 0.99598 1.00682 1.02100 1.02521 Alpha virt. eigenvalues -- 1.04034 1.04635 1.05196 1.06204 1.06708 Alpha virt. eigenvalues -- 1.07562 1.08749 1.09309 1.10181 1.10829 Alpha virt. eigenvalues -- 1.13505 1.15385 1.16310 1.17099 1.17688 Alpha virt. eigenvalues -- 1.19892 1.20800 1.21352 1.23017 1.24164 Alpha virt. eigenvalues -- 1.25525 1.25674 1.26342 1.26959 1.29423 Alpha virt. eigenvalues -- 1.29723 1.30899 1.31381 1.33171 1.33348 Alpha virt. eigenvalues -- 1.34941 1.36554 1.37870 1.38263 1.38679 Alpha virt. eigenvalues -- 1.40316 1.40412 1.41047 1.41841 1.42491 Alpha virt. eigenvalues -- 1.43532 1.44041 1.44627 1.45096 1.46198 Alpha virt. eigenvalues -- 1.46643 1.47297 1.48186 1.48592 1.49283 Alpha virt. eigenvalues -- 1.49943 1.51245 1.52095 1.53697 1.54140 Alpha virt. eigenvalues -- 1.55398 1.56476 1.57763 1.58149 1.58578 Alpha virt. eigenvalues -- 1.59305 1.59691 1.59801 1.61461 1.62891 Alpha virt. eigenvalues -- 1.64954 1.67646 1.69426 1.71328 1.72103 Alpha virt. eigenvalues -- 1.72723 1.73529 1.74510 1.77847 1.78613 Alpha virt. eigenvalues -- 1.78867 1.80147 1.81549 1.82164 1.84179 Alpha virt. eigenvalues -- 1.84523 1.85335 1.86945 1.87193 1.87469 Alpha virt. eigenvalues -- 1.88013 1.88749 1.89645 1.89952 1.91863 Alpha virt. eigenvalues -- 1.93473 1.93755 1.94481 1.94794 1.96258 Alpha virt. eigenvalues -- 1.96905 1.98509 1.98666 1.99354 2.00015 Alpha virt. eigenvalues -- 2.00874 2.01116 2.01399 2.02341 2.03674 Alpha virt. eigenvalues -- 2.03849 2.04074 2.04948 2.05373 2.06199 Alpha virt. eigenvalues -- 2.07159 2.07700 2.08286 2.09332 2.10236 Alpha virt. eigenvalues -- 2.11601 2.12799 2.13494 2.13954 2.15429 Alpha virt. eigenvalues -- 2.16987 2.17339 2.18052 2.18622 2.19508 Alpha virt. eigenvalues -- 2.20688 2.21656 2.22305 2.24278 2.24856 Alpha virt. eigenvalues -- 2.26439 2.26682 2.28381 2.29641 2.31261 Alpha virt. eigenvalues -- 2.32275 2.33813 2.34268 2.34803 2.35113 Alpha virt. eigenvalues -- 2.35905 2.36787 2.37241 2.37496 2.39612 Alpha virt. eigenvalues -- 2.40728 2.42348 2.42776 2.43857 2.45168 Alpha virt. eigenvalues -- 2.45729 2.46546 2.47184 2.47932 2.48386 Alpha virt. eigenvalues -- 2.49220 2.51056 2.52046 2.52537 2.53826 Alpha virt. eigenvalues -- 2.54091 2.55205 2.55886 2.56248 2.56602 Alpha virt. eigenvalues -- 2.57235 2.59782 2.60388 2.60878 2.63347 Alpha virt. eigenvalues -- 2.64117 2.64588 2.65502 2.66401 2.66546 Alpha virt. eigenvalues -- 2.66760 2.67869 2.68988 2.69162 2.69754 Alpha virt. eigenvalues -- 2.70544 2.71351 2.72686 2.73666 2.74034 Alpha virt. eigenvalues -- 2.74800 2.75526 2.76401 2.77027 2.80451 Alpha virt. eigenvalues -- 2.80908 2.83199 2.84154 2.84603 2.86145 Alpha virt. eigenvalues -- 2.87422 2.89981 2.90668 2.91292 2.92269 Alpha virt. eigenvalues -- 2.93306 2.94109 2.96342 2.97382 2.99606 Alpha virt. eigenvalues -- 3.01863 3.03379 3.04385 3.08956 3.10610 Alpha virt. eigenvalues -- 3.11935 3.12227 3.13327 3.15560 3.16081 Alpha virt. eigenvalues -- 3.19183 3.22744 3.25608 3.26080 3.27042 Alpha virt. eigenvalues -- 3.32416 3.33526 3.33806 3.37186 3.43544 Alpha virt. eigenvalues -- 3.47401 3.47797 3.49603 3.52090 3.54439 Alpha virt. eigenvalues -- 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-0.000000 0.000000 -0.033381 9 N 0.004623 0.000006 0.000001 -0.000004 0.018600 -0.000003 10 N 0.000000 -0.000001 0.000542 0.000525 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000227 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002661 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.375964 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.024258 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001651 16 C -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000207 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 -0.000011 19 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000127 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000397 21 C -0.000070 0.000000 0.000000 -0.000000 -0.000044 0.000344 22 C 0.001856 -0.000001 -0.000000 0.000000 -0.000343 0.000240 23 C 0.357631 0.004796 0.000006 0.000001 0.000641 -0.000000 24 C -0.003100 -0.012217 -0.000180 -0.000179 -0.012285 0.000000 25 C -0.006946 -0.034385 0.002752 0.002999 -0.040201 0.000000 26 C 0.002664 0.370527 -0.029055 0.000579 0.004915 -0.000000 27 C 0.000121 -0.034251 0.377082 0.004208 0.000495 -0.000000 28 C -0.000000 0.003554 -0.040363 -0.041424 0.003735 0.000000 29 C 0.000003 0.000563 0.004143 0.377840 -0.036502 -0.000000 30 C -0.000258 0.005057 0.000625 -0.029140 0.374600 -0.000000 31 C 0.000000 -0.000226 -0.005982 -0.006155 -0.000204 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 0.001545 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 0.000089 0.001790 37 H 0.503348 0.001909 -0.000001 0.000000 -0.000011 0.000000 38 H 0.001909 0.581489 -0.004851 0.000015 -0.000138 0.000000 39 H -0.000001 -0.004851 0.560420 -0.000140 0.000014 0.000000 40 H 0.000000 0.000015 -0.000140 0.561288 -0.004779 -0.000000 41 H -0.000011 -0.000138 0.000014 -0.004779 0.560503 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.524037 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.021336 43 1 S 0.000075 2 F -0.000000 3 F 0.000331 4 O -0.000082 5 H 0.000224 6 N -0.000161 7 N -0.000052 8 N -0.041238 9 N -0.000003 10 N 0.000000 11 C 0.000157 12 C 0.001358 13 C 0.379532 14 C -0.039654 15 C 0.005525 16 C -0.000080 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000103 21 C -0.004049 22 C -0.000048 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 -0.000012 34 H -0.000008 35 H -0.000000 36 H 0.000662 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.021336 43 H 0.544853 Mulliken charges: 1 1 S 0.297601 2 F -0.291163 3 F -0.283074 4 O -0.565195 5 H 0.351054 6 N -0.485720 7 N -0.324804 8 N -0.245845 9 N -0.484508 10 N -0.488909 11 C 0.227370 12 C 0.283305 13 C -0.072228 14 C 0.313605 15 C -0.104907 16 C -0.121073 17 C 0.320530 18 C -0.140696 19 C -0.140732 20 C 0.322721 21 C -0.144902 22 C 0.109711 23 C -0.350680 24 C 0.259037 25 C 0.092694 26 C -0.136395 27 C -0.094646 28 C 0.081618 29 C -0.088497 30 C -0.126696 31 C 0.229068 32 H 0.146697 33 H 0.168565 34 H 0.147811 35 H 0.140990 36 H 0.176526 37 H 0.166652 38 H 0.118141 39 H 0.134988 40 H 0.134365 41 H 0.130781 42 H 0.162933 43 H 0.173905 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.297601 2 F -0.291163 3 F -0.283074 4 O -0.214141 6 N -0.485720 7 N -0.324804 8 N -0.245845 9 N -0.484508 10 N -0.488909 11 C 0.374066 12 C 0.451870 13 C 0.264610 14 C 0.313605 15 C -0.104907 16 C 0.026739 17 C 0.320530 18 C 0.000294 19 C -0.140732 20 C 0.322721 21 C 0.031624 22 C 0.109711 23 C -0.184028 24 C 0.259037 25 C 0.092694 26 C -0.018253 27 C 0.040342 28 C 0.081618 29 C 0.045869 30 C 0.004085 31 C 0.229068 Electronic spatial extent (au): = 100037.0759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3566 Y= -4.6693 Z= -2.8725 Tot= 6.4282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.7819 YY= -244.4840 ZZ= -294.5474 XY= 27.0940 XZ= 32.8005 YZ= -69.2169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 75.1559 YY= -12.5463 ZZ= -62.6096 XY= 27.0940 XZ= 32.8005 YZ= -69.2169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -956.3543 YYY= -4789.8566 ZZZ= -6241.3351 XYY= -149.0428 XXY= -1166.2559 XXZ= -1068.7147 XZZ= -112.6988 YZZ= -2911.7693 YYZ= -2088.6807 XYZ= 308.2990 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7522.5911 YYYY= -71302.4925 ZZZZ= -116143.7596 XXXY= -6778.3462 XXXZ= -3851.4025 YYYX= -6315.4559 YYYZ= -37379.3204 ZZZX= -2089.8196 ZZZY= -57873.0656 XXYY= -10396.1464 XXZZ= -12071.0571 YYZZ= -38850.6839 XXYZ= -8048.5169 YYXZ= 1159.5274 ZZXY= 29.1282 N-N= 2.858803053029D+03 E-N=-9.823518846081D+03 KE= 1.741376132622D+03 A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Mar 27 02:13:31 2023. Job cpu time: 1 days 18 hours 5 minutes 29.2 seconds. Elapsed time: 0 days 10 hours 32 minutes 10.6 seconds. File lengths (MBytes): RWF= 348 Int= 0 D2E= 0 Chk= 26 Scr= 1